Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6864. 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 23-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jhm116\1styearlab\JHMoore_CH4_optf_pop(3).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) 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=3,28=1,40=1/1,7; 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=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- CH4_JHMoore_(3) --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H 0. 1.01163 0.35767 H 0.8761 -0.50582 0.35767 H -0.8761 -0.50582 0.35767 H 0. 0. -1.073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.073 estimate D2E/DX2 ! ! R2 R(1,3) 1.073 estimate D2E/DX2 ! ! R3 R(1,4) 1.073 estimate D2E/DX2 ! ! R4 R(1,5) 1.073 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 1.011634 0.357667 3 1 0 0.876101 -0.505817 0.357667 4 1 0 -0.876101 -0.505817 0.357667 5 1 0 0.000000 0.000000 -1.073000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073000 0.000000 3 H 1.073000 1.752202 0.000000 4 H 1.073000 1.752202 1.752202 0.000000 5 H 1.073000 1.752202 1.752202 1.752202 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 0.619497 0.619497 0.619497 3 1 0 -0.619497 -0.619497 0.619497 4 1 0 -0.619497 0.619497 -0.619497 5 1 0 0.619497 -0.619497 -0.619497 --------------------------------------------------------------------- Rotational constants (GHZ): 163.3292319 163.3292319 163.3292319 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 13.6482525164 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= 2.19D-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=1086739. 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) = -40.5230804044 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0085 ********************************************************************** 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 -- -10.15909 -0.69632 -0.39152 -0.39152 -0.39152 Alpha virt. eigenvalues -- 0.12270 0.18266 0.18266 0.18266 0.52441 Alpha virt. eigenvalues -- 0.52441 0.52441 0.88549 0.88549 0.88549 Alpha virt. eigenvalues -- 0.94823 1.10626 1.36116 1.36116 2.05587 Alpha virt. eigenvalues -- 2.05587 2.05587 2.07862 2.07862 2.07862 Alpha virt. eigenvalues -- 2.65787 2.65787 2.65787 2.95574 2.95574 Alpha virt. eigenvalues -- 3.17773 3.45928 3.45928 3.45928 4.42650 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.15909 -0.69632 -0.39152 -0.39152 -0.39152 1 1 C 1S 0.99280 -0.20040 0.00000 0.00000 0.00000 2 2S 0.04997 0.38567 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.44580 4 2PY 0.00000 0.00000 0.00000 0.44580 0.00000 5 2PZ 0.00000 0.00000 0.44580 0.00000 0.00000 6 3S -0.01502 0.33789 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.19828 8 3PY 0.00000 0.00000 0.00000 0.19828 0.00000 9 3PZ 0.00000 0.00000 0.19828 0.00000 0.00000 10 4XX -0.00923 -0.00985 0.00000 0.00000 0.00000 11 4YY -0.00923 -0.00985 0.00000 0.00000 0.00000 12 4ZZ -0.00923 -0.00985 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.02315 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.02315 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02315 16 2 H 1S -0.00022 0.14012 0.17073 0.17073 0.17073 17 2S 0.00266 0.04455 0.14904 0.14904 0.14904 18 3PX 0.00009 -0.00779 -0.00525 -0.00525 0.00349 19 3PY 0.00009 -0.00779 -0.00525 0.00349 -0.00525 20 3PZ 0.00009 -0.00779 0.00349 -0.00525 -0.00525 21 3 H 1S -0.00022 0.14012 0.17073 -0.17073 -0.17073 22 2S 0.00266 0.04455 0.14904 -0.14904 -0.14904 23 3PX -0.00009 0.00779 0.00525 -0.00525 0.00349 24 3PY -0.00009 0.00779 0.00525 0.00349 -0.00525 25 3PZ 0.00009 -0.00779 0.00349 0.00525 0.00525 26 4 H 1S -0.00022 0.14012 -0.17073 0.17073 -0.17073 27 2S 0.00266 0.04455 -0.14904 0.14904 -0.14904 28 3PX -0.00009 0.00779 -0.00525 0.00525 0.00349 29 3PY 0.00009 -0.00779 0.00525 0.00349 0.00525 30 3PZ -0.00009 0.00779 0.00349 0.00525 -0.00525 31 5 H 1S -0.00022 0.14012 -0.17073 -0.17073 0.17073 32 2S 0.00266 0.04455 -0.14904 -0.14904 0.14904 33 3PX 0.00009 -0.00779 0.00525 0.00525 0.00349 34 3PY -0.00009 0.00779 -0.00525 0.00349 0.00525 35 3PZ -0.00009 0.00779 0.00349 -0.00525 0.00525 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.12270 0.18266 0.18266 0.18266 0.52441 1 1 C 1S -0.16199 0.00000 0.00000 0.00000 0.00000 2 2S 0.18985 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.37459 -0.73198 4 2PY 0.00000 0.00000 0.37459 0.00000 0.00000 5 2PZ 0.00000 0.37459 0.00000 0.00000 0.00000 6 3S 2.71062 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.38200 1.45612 8 3PY 0.00000 0.00000 1.38200 0.00000 0.00000 9 3PZ 0.00000 1.38200 0.00000 0.00000 0.00000 10 4XX -0.01715 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01715 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01715 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.02014 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02014 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02014 -0.07429 16 2 H 1S -0.01207 -0.07016 -0.07016 -0.07016 -0.28799 17 2S -1.01860 -1.11416 -1.11416 -1.11416 -0.14716 18 3PX -0.00293 -0.00494 -0.00494 0.00642 0.02517 19 3PY -0.00293 -0.00494 0.00642 -0.00494 0.00671 20 3PZ -0.00293 0.00642 -0.00494 -0.00494 0.00671 21 3 H 1S -0.01207 -0.07016 0.07016 0.07016 0.28799 22 2S -1.01860 -1.11416 1.11416 1.11416 0.14716 23 3PX 0.00293 0.00494 -0.00494 0.00642 0.02517 24 3PY 0.00293 0.00494 0.00642 -0.00494 0.00671 25 3PZ -0.00293 0.00642 0.00494 0.00494 -0.00671 26 4 H 1S -0.01207 0.07016 -0.07016 0.07016 0.28799 27 2S -1.01860 1.11416 -1.11416 1.11416 0.14716 28 3PX 0.00293 -0.00494 0.00494 0.00642 0.02517 29 3PY -0.00293 0.00494 0.00642 0.00494 -0.00671 30 3PZ 0.00293 0.00642 0.00494 -0.00494 0.00671 31 5 H 1S -0.01207 0.07016 0.07016 -0.07016 -0.28799 32 2S -1.01860 1.11416 1.11416 -1.11416 -0.14716 33 3PX -0.00293 0.00494 0.00494 0.00642 0.02517 34 3PY 0.00293 -0.00494 0.00642 0.00494 -0.00671 35 3PZ 0.00293 0.00642 -0.00494 0.00494 -0.00671 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.52441 0.52441 0.88549 0.88549 0.88549 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.77431 0.00000 0.00000 4 2PY -0.73198 0.00000 0.00000 0.00000 -0.77431 5 2PZ 0.00000 -0.73198 0.00000 -0.77431 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.34192 0.00000 0.00000 8 3PY 1.45612 0.00000 0.00000 0.00000 1.34192 9 3PZ 0.00000 1.45612 0.00000 1.34192 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.07429 0.00000 0.25709 0.00000 14 4XZ -0.07429 0.00000 0.00000 0.00000 0.25709 15 4YZ 0.00000 0.00000 0.25709 0.00000 0.00000 16 2 H 1S -0.28799 -0.28799 0.48294 0.48294 0.48294 17 2S -0.14716 -0.14716 -1.05906 -1.05906 -1.05906 18 3PX 0.00671 0.00671 0.00380 0.05717 0.05717 19 3PY 0.02517 0.00671 0.05717 0.05717 0.00380 20 3PZ 0.00671 0.02517 0.05717 0.00380 0.05717 21 3 H 1S 0.28799 -0.28799 -0.48294 0.48294 -0.48294 22 2S 0.14716 -0.14716 1.05906 -1.05906 1.05906 23 3PX 0.00671 -0.00671 0.00380 -0.05717 0.05717 24 3PY 0.02517 -0.00671 0.05717 -0.05717 0.00380 25 3PZ -0.00671 0.02517 -0.05717 0.00380 -0.05717 26 4 H 1S -0.28799 0.28799 -0.48294 -0.48294 0.48294 27 2S -0.14716 0.14716 1.05906 1.05906 -1.05906 28 3PX -0.00671 0.00671 0.00380 0.05717 -0.05717 29 3PY 0.02517 -0.00671 -0.05717 -0.05717 0.00380 30 3PZ -0.00671 0.02517 0.05717 0.00380 -0.05717 31 5 H 1S 0.28799 0.28799 0.48294 -0.48294 -0.48294 32 2S 0.14716 0.14716 -1.05906 1.05906 1.05906 33 3PX -0.00671 -0.00671 0.00380 -0.05717 -0.05717 34 3PY 0.02517 0.00671 -0.05717 0.05717 0.00380 35 3PZ 0.00671 0.02517 -0.05717 0.00380 0.05717 16 17 18 19 20 (A1)--V (A1)--V (E)--V (E)--V (T1)--V Eigenvalues -- 0.94823 1.10626 1.36116 1.36116 2.05587 1 1 C 1S 0.09914 -0.10669 0.00000 0.00000 0.00000 2 2S -0.89850 -2.03038 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.39253 5.60648 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.03302 -0.10256 -0.37337 -0.54534 0.00000 11 4YY 0.03302 -0.10256 0.65896 -0.05068 0.00000 12 4ZZ 0.03302 -0.10256 -0.28559 0.59602 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.60886 -0.32681 0.00000 0.00000 0.00000 17 2S -0.60102 -1.06432 0.00000 0.00000 0.00000 18 3PX 0.05013 0.00570 -0.11297 -0.16500 0.00000 19 3PY 0.05013 0.00570 0.19937 -0.01533 0.35658 20 3PZ 0.05013 0.00570 -0.08641 0.18033 -0.35658 21 3 H 1S 0.60886 -0.32681 0.00000 0.00000 0.00000 22 2S -0.60102 -1.06432 0.00000 0.00000 0.00000 23 3PX -0.05013 -0.00570 0.11297 0.16500 0.00000 24 3PY -0.05013 -0.00570 -0.19937 0.01533 0.35658 25 3PZ 0.05013 0.00570 -0.08641 0.18033 0.35658 26 4 H 1S 0.60886 -0.32681 0.00000 0.00000 0.00000 27 2S -0.60102 -1.06432 0.00000 0.00000 0.00000 28 3PX -0.05013 -0.00570 0.11297 0.16500 0.00000 29 3PY 0.05013 0.00570 0.19937 -0.01533 -0.35658 30 3PZ -0.05013 -0.00570 0.08641 -0.18033 -0.35658 31 5 H 1S 0.60886 -0.32681 0.00000 0.00000 0.00000 32 2S -0.60102 -1.06432 0.00000 0.00000 0.00000 33 3PX 0.05013 0.00570 -0.11297 -0.16500 0.00000 34 3PY -0.05013 -0.00570 -0.19937 0.01533 -0.35658 35 3PZ -0.05013 -0.00570 0.08641 -0.18033 0.35658 21 22 23 24 25 (T1)--V (T1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 2.05587 2.05587 2.07862 2.07862 2.07862 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.08699 4 2PY 0.00000 0.00000 -0.08699 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.08699 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.59348 8 3PY 0.00000 0.00000 0.59348 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.59348 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.67963 0.00000 14 4XZ 0.00000 0.00000 0.67963 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.67963 16 2 H 1S 0.00000 0.00000 -0.36153 -0.36153 -0.36153 17 2S 0.00000 0.00000 0.03230 0.03230 0.03230 18 3PX 0.35658 0.35658 -0.03412 -0.03412 -0.28932 19 3PY -0.35658 0.00000 -0.28932 -0.03412 -0.03412 20 3PZ 0.00000 -0.35658 -0.03412 -0.28932 -0.03412 21 3 H 1S 0.00000 0.00000 0.36153 -0.36153 0.36153 22 2S 0.00000 0.00000 -0.03230 0.03230 -0.03230 23 3PX -0.35658 0.35658 -0.03412 0.03412 -0.28932 24 3PY 0.35658 0.00000 -0.28932 0.03412 -0.03412 25 3PZ 0.00000 0.35658 0.03412 -0.28932 0.03412 26 4 H 1S 0.00000 0.00000 -0.36153 0.36153 0.36153 27 2S 0.00000 0.00000 0.03230 -0.03230 -0.03230 28 3PX 0.35658 -0.35658 0.03412 -0.03412 -0.28932 29 3PY 0.35658 0.00000 -0.28932 0.03412 0.03412 30 3PZ 0.00000 0.35658 0.03412 -0.28932 -0.03412 31 5 H 1S 0.00000 0.00000 0.36153 0.36153 -0.36153 32 2S 0.00000 0.00000 -0.03230 -0.03230 0.03230 33 3PX -0.35658 -0.35658 0.03412 0.03412 -0.28932 34 3PY -0.35658 0.00000 -0.28932 -0.03412 0.03412 35 3PZ 0.00000 -0.35658 -0.03412 -0.28932 0.03412 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.65787 2.65787 2.65787 2.95574 2.95574 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.18302 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.18302 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.18302 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.65116 0.00000 0.00000 0.00000 0.00000 8 3PY 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0.01978 0.01978 -0.00036 23 3PX 0.00053 0.00017 0.00017 0.00017 0.00000 24 3PY 0.00053 0.00017 0.00017 0.00017 -0.00003 25 3PZ 0.00053 0.00017 0.00017 0.00017 -0.00003 26 4 H 1S 0.03635 0.02018 0.02018 0.02018 -0.00066 27 2S 0.02138 0.01978 0.01978 0.01978 -0.00036 28 3PX 0.00053 0.00017 0.00017 0.00017 0.00000 29 3PY 0.00053 0.00017 0.00017 0.00017 -0.00003 30 3PZ 0.00053 0.00017 0.00017 0.00017 -0.00003 31 5 H 1S 0.03635 0.02018 0.02018 0.02018 -0.00066 32 2S 0.02138 0.01978 0.01978 0.01978 -0.00036 33 3PX 0.00053 0.00017 0.00017 0.00017 0.00000 34 3PY 0.00053 0.00017 0.00017 0.00017 -0.00003 35 3PZ 0.00053 0.00017 0.00017 0.00017 -0.00003 11 12 13 14 15 11 4YY 0.00036 12 4ZZ 0.00012 0.00036 13 4XY 0.00000 0.00000 0.00107 14 4XZ 0.00000 0.00000 0.00000 0.00107 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 16 2 H 1S -0.00066 -0.00066 0.00158 0.00158 0.00158 17 2S -0.00036 -0.00036 0.00032 0.00032 0.00032 18 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 19 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 20 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 21 3 H 1S -0.00066 -0.00066 0.00158 0.00158 0.00158 22 2S -0.00036 -0.00036 0.00032 0.00032 0.00032 23 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 24 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 25 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 26 4 H 1S -0.00066 -0.00066 0.00158 0.00158 0.00158 27 2S -0.00036 -0.00036 0.00032 0.00032 0.00032 28 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 29 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 30 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 31 5 H 1S -0.00066 -0.00066 0.00158 0.00158 0.00158 32 2S -0.00036 -0.00036 0.00032 0.00032 0.00032 33 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 34 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 35 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.21416 17 2S 0.10872 0.13726 18 3PX 0.00000 0.00000 0.00026 19 3PY 0.00000 0.00000 0.00000 0.00026 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 21 3 H 1S -0.00039 -0.00600 0.00006 0.00006 0.00000 22 2S -0.00600 -0.01671 0.00013 0.00013 0.00000 23 3PX 0.00006 0.00013 0.00000 0.00000 0.00000 24 3PY 0.00006 0.00013 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00039 -0.00600 0.00006 0.00000 0.00006 27 2S -0.00600 -0.01671 0.00013 0.00000 0.00013 28 3PX 0.00006 0.00013 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00006 0.00013 0.00000 0.00000 0.00000 31 5 H 1S -0.00039 -0.00600 0.00000 0.00006 0.00006 32 2S -0.00600 -0.01671 0.00000 0.00013 0.00013 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00006 0.00013 0.00000 0.00000 0.00000 35 3PZ 0.00006 0.00013 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21416 22 2S 0.10872 0.13726 23 3PX 0.00000 0.00000 0.00026 24 3PY 0.00000 0.00000 0.00000 0.00026 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 26 4 H 1S -0.00039 -0.00600 0.00000 0.00006 0.00006 27 2S -0.00600 -0.01671 0.00000 0.00013 0.00013 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00006 0.00013 0.00000 0.00000 0.00000 30 3PZ 0.00006 0.00013 0.00000 0.00000 0.00000 31 5 H 1S -0.00039 -0.00600 0.00006 0.00000 0.00006 32 2S -0.00600 -0.01671 0.00013 0.00000 0.00013 33 3PX 0.00006 0.00013 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00006 0.00013 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21416 27 2S 0.10872 0.13726 28 3PX 0.00000 0.00000 0.00026 29 3PY 0.00000 0.00000 0.00000 0.00026 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 31 5 H 1S -0.00039 -0.00600 0.00006 0.00006 0.00000 32 2S -0.00600 -0.01671 0.00013 0.00013 0.00000 33 3PX 0.00006 0.00013 0.00000 0.00000 0.00000 34 3PY 0.00006 0.00013 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.21416 32 2S 0.10872 0.13726 33 3PX 0.00000 0.00000 0.00026 34 3PY 0.00000 0.00000 0.00000 0.00026 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.68517 3 2PX 0.71985 4 2PY 0.71985 5 2PZ 0.71985 6 3S 0.63403 7 3PX 0.34128 8 3PY 0.34128 9 3PZ 0.34128 10 4XX -0.01490 11 4YY -0.01490 12 4ZZ -0.01490 13 4XY 0.00860 14 4XZ 0.00860 15 4YZ 0.00860 16 2 H 1S 0.53265 17 2S 0.33605 18 3PX 0.00415 19 3PY 0.00415 20 3PZ 0.00415 21 3 H 1S 0.53265 22 2S 0.33605 23 3PX 0.00415 24 3PY 0.00415 25 3PZ 0.00415 26 4 H 1S 0.53265 27 2S 0.33605 28 3PX 0.00415 29 3PY 0.00415 30 3PZ 0.00415 31 5 H 1S 0.53265 32 2S 0.33605 33 3PX 0.00415 34 3PY 0.00415 35 3PZ 0.00415 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.889128 0.396579 0.396579 0.396579 0.396579 2 H 0.396579 0.569616 -0.028352 -0.028352 -0.028352 3 H 0.396579 -0.028352 0.569616 -0.028352 -0.028352 4 H 0.396579 -0.028352 -0.028352 0.569616 -0.028352 5 H 0.396579 -0.028352 -0.028352 -0.028352 0.569616 Mulliken charges: 1 1 C -0.475443 2 H 0.118861 3 H 0.118861 4 H 0.118861 5 H 0.118861 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 34.7224 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= -8.1942 YY= -8.1942 ZZ= -8.1942 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= 0.6122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.3939 YYYY= -15.3939 ZZZZ= -15.3939 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7086 XXZZ= -4.7086 YYZZ= -4.7086 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.364825251645D+01 E-N=-1.204244794833D+02 KE= 4.017986636297D+01 Symmetry A KE= 3.433185065217D+01 Symmetry B1 KE= 1.949338570266D+00 Symmetry B2 KE= 1.949338570266D+00 Symmetry B3 KE= 1.949338570266D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.159086 15.879115 2 (A1)--O -0.696316 1.286811 3 (T2)--O -0.391521 0.974669 4 (T2)--O -0.391521 0.974669 5 (T2)--O -0.391521 0.974669 6 (A1)--V 0.122701 0.953755 7 (T2)--V 0.182663 0.832156 8 (T2)--V 0.182663 0.832156 9 (T2)--V 0.182663 0.832156 10 (T2)--V 0.524411 1.545171 11 (T2)--V 0.524411 1.545171 12 (T2)--V 0.524411 1.545171 13 (T2)--V 0.885494 2.455453 14 (T2)--V 0.885494 2.455453 15 (T2)--V 0.885494 2.455453 16 (A1)--V 0.948226 2.742358 17 (A1)--V 1.106260 1.878273 18 (E)--V 1.361165 2.348931 19 (E)--V 1.361165 2.348931 20 (T1)--V 2.055866 2.847857 21 (T1)--V 2.055866 2.847857 22 (T1)--V 2.055866 2.847857 23 (T2)--V 2.078620 3.170322 24 (T2)--V 2.078620 3.170322 25 (T2)--V 2.078620 3.170322 26 (T2)--V 2.657871 3.559539 27 (T2)--V 2.657871 3.559539 28 (T2)--V 2.657871 3.559539 29 (E)--V 2.955737 3.945140 30 (E)--V 2.955737 3.945140 31 (A1)--V 3.177728 4.835181 32 (T2)--V 3.459285 5.179393 33 (T2)--V 3.459285 5.179393 34 (T2)--V 3.459285 5.179393 35 (A1)--V 4.426504 9.878707 Total kinetic energy from orbitals= 4.017986636296D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: CH4_JHMoore_(3) Storage needed: 3899 in NPA, 5045 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 -10.03203 2 C 1 S Val( 2S) 1.16570 -0.25828 3 C 1 S Ryd( 3S) 0.00000 1.10925 4 C 1 S Ryd( 4S) 0.00000 4.32013 5 C 1 px Val( 2p) 1.25172 -0.06892 6 C 1 px Ryd( 3p) 0.00000 0.55908 7 C 1 py Val( 2p) 1.25172 -0.06892 8 C 1 py Ryd( 3p) 0.00000 0.55908 9 C 1 pz Val( 2p) 1.25172 -0.06892 10 C 1 pz Ryd( 3p) 0.00000 0.55908 11 C 1 dxy Ryd( 3d) 0.00078 2.57733 12 C 1 dxz Ryd( 3d) 0.00078 2.57733 13 C 1 dyz Ryd( 3d) 0.00078 2.57733 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.02812 15 C 1 dz2 Ryd( 3d) 0.00000 2.02812 16 H 2 S Val( 1S) 0.76847 0.10414 17 H 2 S Ryd( 2S) 0.00034 0.63431 18 H 2 px Ryd( 2p) 0.00016 2.54719 19 H 2 py Ryd( 2p) 0.00016 2.54719 20 H 2 pz Ryd( 2p) 0.00016 2.54719 21 H 3 S Val( 1S) 0.76847 0.10414 22 H 3 S Ryd( 2S) 0.00034 0.63431 23 H 3 px Ryd( 2p) 0.00016 2.54719 24 H 3 py Ryd( 2p) 0.00016 2.54719 25 H 3 pz Ryd( 2p) 0.00016 2.54719 26 H 4 S Val( 1S) 0.76847 0.10414 27 H 4 S Ryd( 2S) 0.00034 0.63431 28 H 4 px Ryd( 2p) 0.00016 2.54719 29 H 4 py Ryd( 2p) 0.00016 2.54719 30 H 4 pz Ryd( 2p) 0.00016 2.54719 31 H 5 S Val( 1S) 0.76847 0.10414 32 H 5 S Ryd( 2S) 0.00034 0.63431 33 H 5 px Ryd( 2p) 0.00016 2.54719 34 H 5 py Ryd( 2p) 0.00016 2.54719 35 H 5 pz Ryd( 2p) 0.00016 2.54719 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.92280 1.99962 4.92086 0.00233 6.92280 H 2 0.23070 0.00000 0.76847 0.00082 0.76930 H 3 0.23070 0.00000 0.76847 0.00082 0.76930 H 4 0.23070 0.00000 0.76847 0.00082 0.76930 H 5 0.23070 0.00000 0.76847 0.00082 0.76930 ======================================================================= * Total * 0.00000 1.99962 7.99476 0.00563 10.00000 Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9808% of 2) Valence 7.99476 ( 99.9344% of 8) Natural Minimal Basis 9.99437 ( 99.9437% of 10) Natural Rydberg Basis 0.00563 ( 0.0563% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.17)2p( 3.76) H 2 1S( 0.77) H 3 1S( 0.77) H 4 1S( 0.77) H 5 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99506 0.00494 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 7.99544 ( 99.943% of 8) ================== ============================ Total Lewis 9.99506 ( 99.951% of 10) ----------------------------------------------------- Valence non-Lewis 0.00294 ( 0.029% of 10) Rydberg non-Lewis 0.00201 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00494 ( 0.049% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99886) BD ( 1) C 1 - H 2 ( 61.56%) 0.7846* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0125 0.0125 0.0125 0.0000 0.0000 ( 38.44%) 0.6200* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0008 -0.0118 -0.0118 -0.0118 2. (1.99886) BD ( 1) C 1 - H 3 ( 61.56%) 0.7846* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0125 -0.0125 -0.0125 0.0000 0.0000 ( 38.44%) 0.6200* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0008 0.0118 0.0118 -0.0118 3. (1.99886) BD ( 1) C 1 - H 4 ( 61.56%) 0.7846* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0125 0.0125 -0.0125 0.0000 0.0000 ( 38.44%) 0.6200* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0008 0.0118 -0.0118 0.0118 4. (1.99886) BD ( 1) C 1 - H 5 ( 61.56%) 0.7846* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0125 -0.0125 0.0125 0.0000 0.0000 ( 38.44%) 0.6200* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0008 -0.0118 0.0118 0.0118 5. (1.99962) CR ( 1) C 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00034) RY*( 1) H 2 s( 99.43%)p 0.01( 0.57%) -0.0007 0.9972 -0.0434 -0.0434 -0.0434 17. (0.00008) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00008) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.61%)p99.99( 99.39%) 20. (0.00034) RY*( 1) H 3 s( 99.43%)p 0.01( 0.57%) -0.0007 0.9972 0.0434 0.0434 -0.0434 21. (0.00008) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00008) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.61%)p99.99( 99.39%) 24. (0.00034) RY*( 1) H 4 s( 99.43%)p 0.01( 0.57%) -0.0007 0.9972 0.0434 -0.0434 0.0434 25. (0.00008) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00008) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 0.61%)p99.99( 99.39%) 28. (0.00034) RY*( 1) H 5 s( 99.43%)p 0.01( 0.57%) -0.0007 0.9972 -0.0434 0.0434 0.0434 29. (0.00008) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00008) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 5 s( 0.61%)p99.99( 99.39%) 32. (0.00073) BD*( 1) C 1 - H 2 ( 38.44%) 0.6200* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0125 -0.0125 -0.0125 0.0000 0.0000 ( 61.56%) -0.7846* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0008 0.0118 0.0118 0.0118 33. (0.00073) BD*( 1) C 1 - H 3 ( 38.44%) 0.6200* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0125 0.0125 0.0125 0.0000 0.0000 ( 61.56%) -0.7846* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0008 -0.0118 -0.0118 0.0118 34. (0.00073) BD*( 1) C 1 - H 4 ( 38.44%) 0.6200* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0125 -0.0125 0.0125 0.0000 0.0000 ( 61.56%) -0.7846* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0008 -0.0118 0.0118 -0.0118 35. (0.00073) BD*( 1) C 1 - H 5 ( 38.44%) 0.6200* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0125 0.0125 -0.0125 0.0000 0.0000 ( 61.56%) -0.7846* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0008 0.0118 -0.0118 -0.0118 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4) 1. BD ( 1) C 1 - H 2 1.99886 -0.49818 2. BD ( 1) C 1 - H 3 1.99886 -0.49818 3. BD ( 1) C 1 - H 4 1.99886 -0.49818 4. BD ( 1) C 1 - H 5 1.99886 -0.49818 5. CR ( 1) C 1 1.99962 -10.03175 6. RY*( 1) C 1 0.00000 1.10925 7. RY*( 2) C 1 0.00000 4.32013 8. RY*( 3) C 1 0.00000 0.55908 9. RY*( 4) C 1 0.00000 0.55908 10. RY*( 5) C 1 0.00000 0.55908 11. RY*( 6) C 1 0.00000 2.57114 12. RY*( 7) C 1 0.00000 2.57114 13. RY*( 8) C 1 0.00000 2.57114 14. RY*( 9) C 1 0.00000 2.02812 15. RY*( 10) C 1 0.00000 2.02812 16. RY*( 1) H 2 0.00034 0.66655 17. RY*( 2) H 2 0.00008 2.28995 18. RY*( 3) H 2 0.00008 2.28995 19. RY*( 4) H 2 0.00000 3.02548 20. RY*( 1) H 3 0.00034 0.66655 21. RY*( 2) H 3 0.00008 2.28995 22. RY*( 3) H 3 0.00008 2.28995 23. RY*( 4) H 3 0.00000 3.02548 24. RY*( 1) H 4 0.00034 0.66655 25. RY*( 2) H 4 0.00008 2.28995 26. RY*( 3) H 4 0.00008 2.28995 27. RY*( 4) H 4 0.00000 3.02548 28. RY*( 1) H 5 0.00034 0.66655 29. RY*( 2) H 5 0.00008 2.28995 30. RY*( 3) H 5 0.00008 2.28995 31. RY*( 4) H 5 0.00000 3.02548 32. BD*( 1) C 1 - H 2 0.00073 0.49459 33. BD*( 1) C 1 - H 3 0.00073 0.49459 34. BD*( 1) C 1 - H 4 0.00073 0.49459 35. BD*( 1) C 1 - H 5 0.00073 0.49459 ------------------------------- Total Lewis 9.99506 ( 99.9506%) Valence non-Lewis 0.00294 ( 0.0294%) Rydberg non-Lewis 0.00201 ( 0.0201%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 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 0.012556443 0.004439373 3 1 0.010874199 -0.006278222 0.004439373 4 1 -0.010874199 -0.006278222 0.004439373 5 1 0.000000000 0.000000000 -0.013318119 ------------------------------------------------------------------- Cartesian Forces: Max 0.013318119 RMS 0.006877447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013318119 RMS 0.007118834 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 0.36854 R2 0.00000 0.36854 R3 0.00000 0.00000 0.36854 R4 0.00000 0.00000 0.00000 0.36854 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 0.00460 D2 0.00000 0.00460 D3 0.00000 0.00000 0.00460 D4 0.00000 0.00000 0.00000 0.00460 ITU= 0 Eigenvalues --- 0.05241 0.05865 0.08748 0.16000 0.16000 Eigenvalues --- 0.36854 0.36854 0.36854 0.36854 RFO step: Lambda=-1.91520743D-03 EMin= 5.24133643D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01921670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.02D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02768 0.01332 0.00000 0.03595 0.03595 2.06363 R2 2.02768 0.01332 0.00000 0.03595 0.03595 2.06363 R3 2.02768 0.01332 0.00000 0.03595 0.03595 2.06363 R4 2.02768 0.01332 0.00000 0.03595 0.03595 2.06363 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 0.013318 0.000450 NO RMS Force 0.007119 0.000300 NO Maximum Displacement 0.035951 0.001800 NO RMS Displacement 0.019217 0.001200 NO Predicted change in Energy=-9.625543D-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 1.029571 0.364008 3 1 0 0.891634 -0.514785 0.364008 4 1 0 -0.891634 -0.514785 0.364008 5 1 0 0.000000 0.000000 -1.092024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092024 0.000000 3 H 1.092024 1.783269 0.000000 4 H 1.092024 1.783269 1.783269 0.000000 5 H 1.092024 1.783269 1.783269 1.783269 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 0.630481 0.630481 0.630481 3 1 0 -0.630481 -0.630481 0.630481 4 1 0 -0.630481 0.630481 -0.630481 5 1 0 0.630481 -0.630481 -0.630481 --------------------------------------------------------------------- Rotational constants (GHZ): 157.6879737 157.6879737 157.6879737 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 13.4104816273 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: "\\icnas1.cc.ic.ac.uk\jhm116\1styearlab\JHMoore_CH4_optf_pop(3).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=1086739. 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) = -40.5240140040 A.U. after 8 cycles NFock= 8 Conv=0.13D-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 -0.000092893 -0.000032843 3 1 -0.000080448 0.000046447 -0.000032843 4 1 0.000080448 0.000046447 -0.000032843 5 1 0.000000000 0.000000000 0.000098528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098528 RMS 0.000050880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098528 RMS 0.000052666 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= -9.34D-04 DEPred=-9.63D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 7.19D-02 DXNew= 5.0454D-01 2.1571D-01 Trust test= 9.70D-01 RLast= 7.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.36970 R2 0.00116 0.36970 R3 0.00116 0.00116 0.36970 R4 0.00116 0.00116 0.00116 0.36970 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 0.00460 D2 0.00000 0.00460 D3 0.00000 0.00000 0.00460 D4 0.00000 0.00000 0.00000 0.00460 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05241 0.05865 0.08748 0.16000 0.16000 Eigenvalues --- 0.36854 0.36854 0.36854 0.37319 RFO step: Lambda= 0.00000000D+00 EMin= 5.24133643D-02 Quartic linear search produced a step of -0.00774. Iteration 1 RMS(Cart)= 0.00014883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.23D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06363 -0.00010 -0.00028 0.00000 -0.00028 2.06335 R2 2.06363 -0.00010 -0.00028 0.00000 -0.00028 2.06335 R3 2.06363 -0.00010 -0.00028 0.00000 -0.00028 2.06335 R4 2.06363 -0.00010 -0.00028 0.00000 -0.00028 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 0.000099 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.187090D-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 1.029571 0.364008 3 1 0 0.891634 -0.514785 0.364008 4 1 0 -0.891634 -0.514785 0.364008 5 1 0 0.000000 0.000000 -1.092024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092024 0.000000 3 H 1.092024 1.783269 0.000000 4 H 1.092024 1.783269 1.783269 0.000000 5 H 1.092024 1.783269 1.783269 1.783269 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 0.630481 0.630481 0.630481 3 1 0 -0.630481 -0.630481 0.630481 4 1 0 -0.630481 0.630481 -0.630481 5 1 0 0.630481 -0.630481 -0.630481 --------------------------------------------------------------------- Rotational constants (GHZ): 157.6879737 157.6879737 157.6879737 ********************************************************************** 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 -- -10.16709 -0.69039 -0.38830 -0.38830 -0.38830 Alpha virt. eigenvalues -- 0.11822 0.17675 0.17675 0.17675 0.52916 Alpha virt. eigenvalues -- 0.52916 0.52916 0.87434 0.87434 0.87434 Alpha virt. eigenvalues -- 0.92231 1.10029 1.36343 1.36343 2.04813 Alpha virt. eigenvalues -- 2.04813 2.04813 2.05166 2.05166 2.05166 Alpha virt. eigenvalues -- 2.62978 2.62978 2.62978 2.91115 2.91115 Alpha virt. eigenvalues -- 3.11513 3.42029 3.42029 3.42029 4.42252 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.16709 -0.69039 -0.38830 -0.38830 -0.38830 1 1 C 1S 0.99284 -0.19944 0.00000 0.00000 0.00000 2 2S 0.04955 0.38673 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.44275 4 2PY 0.00000 0.00000 0.44275 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.44275 0.00000 6 3S -0.01454 0.34429 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.20023 8 3PY 0.00000 0.00000 0.20023 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.20023 0.00000 10 4XX -0.00912 -0.00953 0.00000 0.00000 0.00000 11 4YY -0.00912 -0.00953 0.00000 0.00000 0.00000 12 4ZZ -0.00912 -0.00953 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02285 0.00000 14 4XZ 0.00000 0.00000 0.02285 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02285 16 2 H 1S -0.00022 0.13784 0.17016 0.17016 0.17016 17 2S 0.00255 0.04545 0.15105 0.15105 0.15105 18 3PX 0.00010 -0.00758 -0.00523 -0.00523 0.00325 19 3PY 0.00010 -0.00758 0.00325 -0.00523 -0.00523 20 3PZ 0.00010 -0.00758 -0.00523 0.00325 -0.00523 21 3 H 1S -0.00022 0.13784 -0.17016 0.17016 -0.17016 22 2S 0.00255 0.04545 -0.15105 0.15105 -0.15105 23 3PX -0.00010 0.00758 -0.00523 0.00523 0.00325 24 3PY -0.00010 0.00758 0.00325 0.00523 -0.00523 25 3PZ 0.00010 -0.00758 0.00523 0.00325 0.00523 26 4 H 1S -0.00022 0.13784 0.17016 -0.17016 -0.17016 27 2S 0.00255 0.04545 0.15105 -0.15105 -0.15105 28 3PX -0.00010 0.00758 0.00523 -0.00523 0.00325 29 3PY 0.00010 -0.00758 0.00325 0.00523 0.00523 30 3PZ -0.00010 0.00758 0.00523 0.00325 -0.00523 31 5 H 1S -0.00022 0.13784 -0.17016 -0.17016 0.17016 32 2S 0.00255 0.04545 -0.15105 -0.15105 0.15105 33 3PX 0.00010 -0.00758 0.00523 0.00523 0.00325 34 3PY -0.00010 0.00758 0.00325 -0.00523 0.00523 35 3PZ -0.00010 0.00758 -0.00523 0.00325 0.00523 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.11822 0.17675 0.17675 0.17675 0.52916 1 1 C 1S -0.16322 0.00000 0.00000 0.00000 0.00000 2 2S 0.19767 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.38124 -0.74590 4 2PY 0.00000 0.00000 0.38124 0.00000 0.00000 5 2PZ 0.00000 0.38124 0.00000 0.00000 0.00000 6 3S 2.60806 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.34465 1.45072 8 3PY 0.00000 0.00000 1.34465 0.00000 0.00000 9 3PZ 0.00000 1.34465 0.00000 0.00000 0.00000 10 4XX -0.01697 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01697 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01697 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.02014 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02014 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02014 -0.07583 16 2 H 1S -0.01782 -0.07280 -0.07280 -0.07280 -0.28550 17 2S -0.99064 -1.07444 -1.07444 -1.07444 -0.14316 18 3PX -0.00300 -0.00505 -0.00505 0.00648 0.02777 19 3PY -0.00300 -0.00505 0.00648 -0.00505 0.00765 20 3PZ -0.00300 0.00648 -0.00505 -0.00505 0.00765 21 3 H 1S -0.01782 -0.07280 0.07280 0.07280 0.28550 22 2S -0.99064 -1.07444 1.07444 1.07444 0.14316 23 3PX 0.00300 0.00505 -0.00505 0.00648 0.02777 24 3PY 0.00300 0.00505 0.00648 -0.00505 0.00765 25 3PZ -0.00300 0.00648 0.00505 0.00505 -0.00765 26 4 H 1S -0.01782 0.07280 -0.07280 0.07280 0.28550 27 2S -0.99064 1.07444 -1.07444 1.07444 0.14316 28 3PX 0.00300 -0.00505 0.00505 0.00648 0.02777 29 3PY -0.00300 0.00505 0.00648 0.00505 -0.00765 30 3PZ 0.00300 0.00648 0.00505 -0.00505 0.00765 31 5 H 1S -0.01782 0.07280 0.07280 -0.07280 -0.28550 32 2S -0.99064 1.07444 1.07444 -1.07444 -0.14316 33 3PX -0.00300 0.00505 0.00505 0.00648 0.02777 34 3PY 0.00300 -0.00505 0.00648 0.00505 -0.00765 35 3PZ 0.00300 0.00648 -0.00505 0.00505 -0.00765 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.52916 0.52916 0.87434 0.87434 0.87434 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.76715 4 2PY -0.74590 0.00000 -0.76715 0.00000 0.00000 5 2PZ 0.00000 -0.74590 0.00000 -0.76715 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.31246 8 3PY 1.45072 0.00000 1.31246 0.00000 0.00000 9 3PZ 0.00000 1.45072 0.00000 1.31246 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.07583 0.00000 0.24690 0.00000 14 4XZ -0.07583 0.00000 0.24690 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.24690 16 2 H 1S -0.28550 -0.28550 0.49014 0.49014 0.49014 17 2S -0.14316 -0.14316 -1.04286 -1.04286 -1.04286 18 3PX 0.00765 0.00765 0.05276 0.05276 0.00184 19 3PY 0.02777 0.00765 0.00184 0.05276 0.05276 20 3PZ 0.00765 0.02777 0.05276 0.00184 0.05276 21 3 H 1S 0.28550 -0.28550 -0.49014 0.49014 -0.49014 22 2S 0.14316 -0.14316 1.04286 -1.04286 1.04286 23 3PX 0.00765 -0.00765 0.05276 -0.05276 0.00184 24 3PY 0.02777 -0.00765 0.00184 -0.05276 0.05276 25 3PZ -0.00765 0.02777 -0.05276 0.00184 -0.05276 26 4 H 1S -0.28550 0.28550 0.49014 -0.49014 -0.49014 27 2S -0.14316 0.14316 -1.04286 1.04286 1.04286 28 3PX -0.00765 0.00765 -0.05276 0.05276 0.00184 29 3PY 0.02777 -0.00765 0.00184 -0.05276 -0.05276 30 3PZ -0.00765 0.02777 -0.05276 0.00184 0.05276 31 5 H 1S 0.28550 0.28550 -0.49014 -0.49014 0.49014 32 2S 0.14316 0.14316 1.04286 1.04286 -1.04286 33 3PX -0.00765 -0.00765 -0.05276 -0.05276 0.00184 34 3PY 0.02777 0.00765 0.00184 0.05276 -0.05276 35 3PZ 0.00765 0.02777 0.05276 0.00184 -0.05276 16 17 18 19 20 (A1)--V (A1)--V (E)--V (E)--V (T1)--V 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0.00258 0.00345 0.00006 0.00003 0.00006 30 3PZ 0.00320 0.00167 -0.00024 -0.00006 -0.00009 31 5 H 1S -0.01991 -0.03888 0.00258 -0.00320 -0.00320 32 2S -0.03888 -0.04149 0.00345 -0.00167 -0.00167 33 3PX 0.00258 0.00345 0.00003 0.00006 0.00006 34 3PY 0.00320 0.00167 -0.00006 -0.00009 -0.00024 35 3PZ 0.00320 0.00167 -0.00006 -0.00024 -0.00009 21 22 23 24 25 21 3 H 1S 0.21173 22 2S 0.16675 0.14104 23 3PX 0.00455 0.00287 0.00025 24 3PY 0.00455 0.00287 0.00010 0.00025 25 3PZ -0.00455 -0.00287 -0.00010 -0.00010 0.00025 26 4 H 1S -0.01991 -0.03888 -0.00258 0.00320 -0.00320 27 2S -0.03888 -0.04149 -0.00345 0.00167 -0.00167 28 3PX -0.00258 -0.00345 0.00003 0.00006 -0.00006 29 3PY -0.00320 -0.00167 -0.00006 -0.00009 0.00024 30 3PZ 0.00320 0.00167 0.00006 0.00024 -0.00009 31 5 H 1S -0.01991 -0.03888 0.00320 -0.00258 -0.00320 32 2S -0.03888 -0.04149 0.00167 -0.00345 -0.00167 33 3PX -0.00320 -0.00167 -0.00009 -0.00006 0.00024 34 3PY -0.00258 -0.00345 0.00006 0.00003 -0.00006 35 3PZ 0.00320 0.00167 0.00024 0.00006 -0.00009 26 27 28 29 30 26 4 H 1S 0.21173 27 2S 0.16675 0.14104 28 3PX 0.00455 0.00287 0.00025 29 3PY -0.00455 -0.00287 -0.00010 0.00025 30 3PZ 0.00455 0.00287 0.00010 -0.00010 0.00025 31 5 H 1S -0.01991 -0.03888 0.00320 -0.00320 -0.00258 32 2S -0.03888 -0.04149 0.00167 -0.00167 -0.00345 33 3PX -0.00320 -0.00167 -0.00009 0.00024 -0.00006 34 3PY 0.00320 0.00167 0.00024 -0.00009 0.00006 35 3PZ -0.00258 -0.00345 0.00006 -0.00006 0.00003 31 32 33 34 35 31 5 H 1S 0.21173 32 2S 0.16675 0.14104 33 3PX -0.00455 -0.00287 0.00025 34 3PY 0.00455 0.00287 -0.00010 0.00025 35 3PZ 0.00455 0.00287 -0.00010 0.00010 0.00025 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05103 2 2S -0.01224 0.30403 3 2PX 0.00000 0.00000 0.39206 4 2PY 0.00000 0.00000 0.00000 0.39206 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39206 6 3S -0.03063 0.21513 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10102 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10102 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10102 10 4XX -0.00113 -0.00588 0.00000 0.00000 0.00000 11 4YY -0.00113 -0.00588 0.00000 0.00000 0.00000 12 4ZZ -0.00113 -0.00588 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202 17 2S -0.00120 0.01683 0.02052 0.02052 0.02052 18 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 19 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 20 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 21 3 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202 22 2S -0.00120 0.01683 0.02052 0.02052 0.02052 23 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 24 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 25 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 26 4 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202 27 2S -0.00120 0.01683 0.02052 0.02052 0.02052 28 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 29 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 30 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 31 5 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202 32 2S -0.00120 0.01683 0.02052 0.02052 0.02052 33 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 34 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 35 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 6 7 8 9 10 6 3S 0.23749 7 3PX 0.00000 0.08018 8 3PY 0.00000 0.00000 0.08018 9 3PZ 0.00000 0.00000 0.00000 0.08018 10 4XX -0.00397 0.00000 0.00000 0.00000 0.00035 11 4YY -0.00397 0.00000 0.00000 0.00000 0.00012 12 4ZZ -0.00397 0.00000 0.00000 0.00000 0.00012 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060 17 2S 0.02197 0.02036 0.02036 0.02036 -0.00034 18 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 19 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 20 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 21 3 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060 22 2S 0.02197 0.02036 0.02036 0.02036 -0.00034 23 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 24 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 25 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 26 4 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060 27 2S 0.02197 0.02036 0.02036 0.02036 -0.00034 28 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 29 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 30 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 31 5 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060 32 2S 0.02197 0.02036 0.02036 0.02036 -0.00034 33 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 34 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 35 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 11 12 13 14 15 11 4YY 0.00035 12 4ZZ 0.00012 0.00035 13 4XY 0.00000 0.00000 0.00104 14 4XZ 0.00000 0.00000 0.00000 0.00104 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 16 2 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 17 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 18 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 19 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 20 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 21 3 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 22 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 23 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 24 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 25 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 26 4 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 27 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 28 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 29 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 30 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 31 5 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 32 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 33 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 34 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 35 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.21173 17 2S 0.10977 0.14104 18 3PX 0.00000 0.00000 0.00025 19 3PY 0.00000 0.00000 0.00000 0.00025 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 21 3 H 1S -0.00036 -0.00577 0.00005 0.00005 0.00000 22 2S -0.00577 -0.01660 0.00012 0.00012 0.00000 23 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 24 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00036 -0.00577 0.00005 0.00000 0.00005 27 2S -0.00577 -0.01660 0.00012 0.00000 0.00012 28 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 31 5 H 1S -0.00036 -0.00577 0.00000 0.00005 0.00005 32 2S -0.00577 -0.01660 0.00000 0.00012 0.00012 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 35 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21173 22 2S 0.10977 0.14104 23 3PX 0.00000 0.00000 0.00025 24 3PY 0.00000 0.00000 0.00000 0.00025 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 26 4 H 1S -0.00036 -0.00577 0.00000 0.00005 0.00005 27 2S -0.00577 -0.01660 0.00000 0.00012 0.00012 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 31 5 H 1S -0.00036 -0.00577 0.00005 0.00000 0.00005 32 2S -0.00577 -0.01660 0.00012 0.00000 0.00012 33 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21173 27 2S 0.10977 0.14104 28 3PX 0.00000 0.00000 0.00025 29 3PY 0.00000 0.00000 0.00000 0.00025 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 31 5 H 1S -0.00036 -0.00577 0.00005 0.00005 0.00000 32 2S -0.00577 -0.01660 0.00012 0.00012 0.00000 33 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 34 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.21173 32 2S 0.10977 0.14104 33 3PX 0.00000 0.00000 0.00025 34 3PY 0.00000 0.00000 0.00000 0.00025 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.68458 3 2PX 0.70935 4 2PY 0.70935 5 2PZ 0.70935 6 3S 0.64708 7 3PX 0.34570 8 3PY 0.34570 9 3PZ 0.34570 10 4XX -0.01440 11 4YY -0.01440 12 4ZZ -0.01440 13 4XY 0.00836 14 4XZ 0.00836 15 4YZ 0.00836 16 2 H 1S 0.52590 17 2S 0.34456 18 3PX 0.00398 19 3PY 0.00398 20 3PZ 0.00398 21 3 H 1S 0.52590 22 2S 0.34456 23 3PX 0.00398 24 3PY 0.00398 25 3PZ 0.00398 26 4 H 1S 0.52590 27 2S 0.34456 28 3PX 0.00398 29 3PY 0.00398 30 3PZ 0.00398 31 5 H 1S 0.52590 32 2S 0.34456 33 3PX 0.00398 34 3PY 0.00398 35 3PZ 0.00398 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.898966 0.392864 0.392864 0.392864 0.392864 2 H 0.392864 0.573041 -0.027837 -0.027837 -0.027837 3 H 0.392864 -0.027837 0.573041 -0.027837 -0.027837 4 H 0.392864 -0.027837 -0.027837 0.573041 -0.027837 5 H 0.392864 -0.027837 -0.027837 -0.027837 0.573041 Mulliken charges: 1 1 C -0.470423 2 H 0.117606 3 H 0.117606 4 H 0.117606 5 H 0.117606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4264 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= -8.2460 YY= -8.2460 ZZ= -8.2460 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= 0.6581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8488 YYYY= -15.8488 ZZZZ= -15.8488 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8282 XXZZ= -4.8282 YYZZ= -4.8282 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341048162730D+01 E-N=-1.198796705220D+02 KE= 4.007818678992D+01 Symmetry A KE= 3.431213023682D+01 Symmetry B1 KE= 1.922018851034D+00 Symmetry B2 KE= 1.922018851034D+00 Symmetry B3 KE= 1.922018851034D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.167095 15.881323 2 (A1)--O -0.690390 1.274742 3 (T2)--O -0.388300 0.961009 4 (T2)--O -0.388300 0.961009 5 (T2)--O -0.388300 0.961009 6 (A1)--V 0.118225 0.970976 7 (T2)--V 0.176753 0.844446 8 (T2)--V 0.176753 0.844446 9 (T2)--V 0.176753 0.844446 10 (T2)--V 0.529162 1.564034 11 (T2)--V 0.529162 1.564034 12 (T2)--V 0.529162 1.564034 13 (T2)--V 0.874343 2.434390 14 (T2)--V 0.874343 2.434390 15 (T2)--V 0.874343 2.434390 16 (A1)--V 0.922310 2.687231 17 (A1)--V 1.100289 1.880054 18 (E)--V 1.363428 2.345913 19 (E)--V 1.363428 2.345913 20 (T1)--V 2.048127 2.834367 21 (T1)--V 2.048127 2.834367 22 (T1)--V 2.048127 2.834367 23 (T2)--V 2.051664 3.140504 24 (T2)--V 2.051664 3.140504 25 (T2)--V 2.051664 3.140504 26 (T2)--V 2.629782 3.516269 27 (T2)--V 2.629782 3.516269 28 (T2)--V 2.629782 3.516269 29 (E)--V 2.911148 3.895579 30 (E)--V 2.911148 3.895579 31 (A1)--V 3.115134 4.750059 32 (T2)--V 3.420286 5.071935 33 (T2)--V 3.420286 5.071935 34 (T2)--V 3.420286 5.071935 35 (A1)--V 4.422525 9.864770 Total kinetic energy from orbitals= 4.007818678992D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: CH4_JHMoore_(3) Storage needed: 3899 in NPA, 5045 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 -10.04526 2 C 1 S Val( 2S) 1.17979 -0.27521 3 C 1 S Ryd( 3S) 0.00000 1.11104 4 C 1 S Ryd( 4S) 0.00000 4.30426 5 C 1 px Val( 2p) 1.24958 -0.07588 6 C 1 px Ryd( 3p) 0.00000 0.56254 7 C 1 py Val( 2p) 1.24958 -0.07588 8 C 1 py Ryd( 3p) 0.00000 0.56254 9 C 1 pz Val( 2p) 1.24958 -0.07588 10 C 1 pz Ryd( 3p) 0.00000 0.56254 11 C 1 dxy Ryd( 3d) 0.00079 2.54543 12 C 1 dxz Ryd( 3d) 0.00079 2.54543 13 C 1 dyz Ryd( 3d) 0.00079 2.54543 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.00275 15 C 1 dz2 Ryd( 3d) 0.00000 2.00275 16 H 2 S Val( 1S) 0.76654 0.09045 17 H 2 S Ryd( 2S) 0.00035 0.63998 18 H 2 px Ryd( 2p) 0.00016 2.52311 19 H 2 py Ryd( 2p) 0.00016 2.52311 20 H 2 pz Ryd( 2p) 0.00016 2.52311 21 H 3 S Val( 1S) 0.76654 0.09045 22 H 3 S Ryd( 2S) 0.00035 0.63998 23 H 3 px Ryd( 2p) 0.00016 2.52311 24 H 3 py Ryd( 2p) 0.00016 2.52311 25 H 3 pz Ryd( 2p) 0.00016 2.52311 26 H 4 S Val( 1S) 0.76654 0.09045 27 H 4 S Ryd( 2S) 0.00035 0.63998 28 H 4 px Ryd( 2p) 0.00016 2.52311 29 H 4 py Ryd( 2p) 0.00016 2.52311 30 H 4 pz Ryd( 2p) 0.00016 2.52311 31 H 5 S Val( 1S) 0.76654 0.09045 32 H 5 S Ryd( 2S) 0.00035 0.63998 33 H 5 px Ryd( 2p) 0.00016 2.52311 34 H 5 py Ryd( 2p) 0.00016 2.52311 35 H 5 pz Ryd( 2p) 0.00016 2.52311 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.93050 1.99962 4.92852 0.00237 6.93050 H 2 0.23263 0.00000 0.76654 0.00084 0.76737 H 3 0.23263 0.00000 0.76654 0.00084 0.76737 H 4 0.23263 0.00000 0.76654 0.00084 0.76737 H 5 0.23263 0.00000 0.76654 0.00084 0.76737 ======================================================================= * Total * 0.00000 1.99962 7.99466 0.00572 10.00000 Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9810% of 2) Valence 7.99466 ( 99.9333% of 8) Natural Minimal Basis 9.99428 ( 99.9428% of 10) Natural Rydberg Basis 0.00572 ( 0.0572% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.18)2p( 3.75) H 2 1S( 0.77) H 3 1S( 0.77) H 4 1S( 0.77) H 5 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99603 0.00397 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 7.99641 ( 99.955% of 8) ================== ============================ Total Lewis 9.99603 ( 99.960% of 10) ----------------------------------------------------- Valence non-Lewis 0.00194 ( 0.019% of 10) Rydberg non-Lewis 0.00203 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00397 ( 0.040% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99910) BD ( 1) C 1 - H 2 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0126 0.0126 0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 -0.0120 -0.0120 -0.0120 2. (1.99910) BD ( 1) C 1 - H 3 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0126 -0.0126 -0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0120 0.0120 -0.0120 3. (1.99910) BD ( 1) C 1 - H 4 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0126 0.0126 -0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0120 -0.0120 0.0120 4. (1.99910) BD ( 1) C 1 - H 5 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0126 -0.0126 0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 -0.0120 0.0120 0.0120 5. (1.99962) CR ( 1) C 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00035) RY*( 1) H 2 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 -0.0415 -0.0415 -0.0415 17. (0.00008) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00008) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.56%)p99.99( 99.44%) 20. (0.00035) RY*( 1) H 3 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 0.0415 0.0415 -0.0415 21. (0.00008) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00008) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.56%)p99.99( 99.44%) 24. (0.00035) RY*( 1) H 4 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 0.0415 -0.0415 0.0415 25. (0.00008) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00008) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 0.56%)p99.99( 99.44%) 28. (0.00035) RY*( 1) H 5 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 -0.0415 0.0415 0.0415 29. (0.00008) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00008) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 5 s( 0.56%)p99.99( 99.44%) 32. (0.00049) BD*( 1) C 1 - H 2 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0126 -0.0126 -0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 0.0120 0.0120 0.0120 33. (0.00049) BD*( 1) C 1 - H 3 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0126 0.0126 0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0120 -0.0120 0.0120 34. (0.00049) BD*( 1) C 1 - H 4 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0126 -0.0126 0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0120 0.0120 -0.0120 35. (0.00049) BD*( 1) C 1 - H 5 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0126 0.0126 -0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 0.0120 -0.0120 -0.0120 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4) 1. BD ( 1) C 1 - H 2 1.99910 -0.49318 2. BD ( 1) C 1 - H 3 1.99910 -0.49318 3. BD ( 1) C 1 - H 4 1.99910 -0.49318 4. BD ( 1) C 1 - H 5 1.99910 -0.49318 5. CR ( 1) C 1 1.99962 -10.04498 6. RY*( 1) C 1 0.00000 1.11104 7. RY*( 2) C 1 0.00000 4.30426 8. RY*( 3) C 1 0.00000 0.56254 9. RY*( 4) C 1 0.00000 0.56254 10. RY*( 5) C 1 0.00000 0.56254 11. RY*( 6) C 1 0.00000 2.53952 12. RY*( 7) C 1 0.00000 2.53952 13. RY*( 8) C 1 0.00000 2.53952 14. RY*( 9) C 1 0.00000 2.00275 15. RY*( 10) C 1 0.00000 2.00275 16. RY*( 1) H 2 0.00035 0.66842 17. RY*( 2) H 2 0.00008 2.27544 18. RY*( 3) H 2 0.00008 2.27544 19. RY*( 4) H 2 0.00000 2.98623 20. RY*( 1) H 3 0.00035 0.66842 21. RY*( 2) H 3 0.00008 2.27544 22. RY*( 3) H 3 0.00008 2.27544 23. RY*( 4) H 3 0.00000 2.98623 24. RY*( 1) H 4 0.00035 0.66842 25. RY*( 2) H 4 0.00008 2.27544 26. RY*( 3) H 4 0.00008 2.27544 27. RY*( 4) H 4 0.00000 2.98623 28. RY*( 1) H 5 0.00035 0.66842 29. RY*( 2) H 5 0.00008 2.27544 30. RY*( 3) H 5 0.00008 2.27544 31. RY*( 4) H 5 0.00000 2.98623 32. BD*( 1) C 1 - H 2 0.00049 0.46605 33. BD*( 1) C 1 - H 3 0.00049 0.46605 34. BD*( 1) C 1 - H 4 0.00049 0.46605 35. BD*( 1) C 1 - H 5 0.00049 0.46605 ------------------------------- Total Lewis 9.99603 ( 99.9603%) Valence non-Lewis 0.00194 ( 0.0194%) Rydberg non-Lewis 0.00203 ( 0.0203%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RB3LYP|6-31G(d,p)|C1H4|JHM116|23-M ar-2017|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y integral=grid=ultrafine||CH4_JHMoore_(3)||0,1|C,0.,-0.000000001,0.|H ,0.0000000014,1.0295705527,0.3640081584|H,0.8916342556,-0.514785277,0. 364008157|H,-0.8916342525,-0.5147852771,0.3640081644|H,-0.0000000045,- 0.0000000026,-1.0920244798||Version=EM64W-G09RevD.01|State=1-A1|HF=-40 .524014|RMSD=1.342e-009|RMSF=5.088e-005|Dipole=0.,0.,0.|Quadrupole=0., 0.,0.,0.,0.,0.|PG=TD [O(C1),4C3(H1)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 10:53:57 2017. 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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jhm116\1styearlab\JHMoore_CH4_optf_pop(3).chk" --------------- CH4_JHMoore_(3) --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,-0.000000001,0. H,0,0.0000000014,1.0295705527,0.3640081584 H,0,0.8916342556,-0.514785277,0.364008157 H,0,-0.8916342525,-0.5147852771,0.3640081644 H,0,-0.0000000045,-0.0000000026,-1.0920244798 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 1.029571 0.364008 3 1 0 0.891634 -0.514785 0.364008 4 1 0 -0.891634 -0.514785 0.364008 5 1 0 0.000000 0.000000 -1.092024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092024 0.000000 3 H 1.092024 1.783269 0.000000 4 H 1.092024 1.783269 1.783269 0.000000 5 H 1.092024 1.783269 1.783269 1.783269 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 0.630481 0.630481 0.630481 3 1 0 -0.630481 -0.630481 0.630481 4 1 0 -0.630481 0.630481 -0.630481 5 1 0 0.630481 -0.630481 -0.630481 --------------------------------------------------------------------- Rotational constants (GHZ): 157.6879737 157.6879737 157.6879737 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 13.4104816273 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: "\\icnas1.cc.ic.ac.uk\jhm116\1styearlab\JHMoore_CH4_optf_pop(3).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=1086739. 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) = -40.5240140040 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 2.02D-04. 9 vectors produced by pass 4 Test12= 1.67D-15 1.11D-08 XBig12= 1.87D-10 5.13D-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= 2.45D-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 -- -10.16709 -0.69039 -0.38830 -0.38830 -0.38830 Alpha virt. eigenvalues -- 0.11822 0.17675 0.17675 0.17675 0.52916 Alpha virt. eigenvalues -- 0.52916 0.52916 0.87434 0.87434 0.87434 Alpha virt. eigenvalues -- 0.92231 1.10029 1.36343 1.36343 2.04813 Alpha virt. eigenvalues -- 2.04813 2.04813 2.05166 2.05166 2.05166 Alpha virt. eigenvalues -- 2.62978 2.62978 2.62978 2.91115 2.91115 Alpha virt. eigenvalues -- 3.11513 3.42029 3.42029 3.42029 4.42252 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.16709 -0.69039 -0.38830 -0.38830 -0.38830 1 1 C 1S 0.99284 -0.19944 0.00000 0.00000 0.00000 2 2S 0.04955 0.38673 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.44275 4 2PY 0.00000 0.00000 0.44275 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.44275 0.00000 6 3S -0.01454 0.34429 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.20023 8 3PY 0.00000 0.00000 0.20023 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.20023 0.00000 10 4XX -0.00912 -0.00953 0.00000 0.00000 0.00000 11 4YY -0.00912 -0.00953 0.00000 0.00000 0.00000 12 4ZZ -0.00912 -0.00953 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02285 0.00000 14 4XZ 0.00000 0.00000 0.02285 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02285 16 2 H 1S -0.00022 0.13784 0.17016 0.17016 0.17016 17 2S 0.00255 0.04545 0.15105 0.15105 0.15105 18 3PX 0.00010 -0.00758 -0.00523 -0.00523 0.00325 19 3PY 0.00010 -0.00758 0.00325 -0.00523 -0.00523 20 3PZ 0.00010 -0.00758 -0.00523 0.00325 -0.00523 21 3 H 1S -0.00022 0.13784 -0.17016 0.17016 -0.17016 22 2S 0.00255 0.04545 -0.15105 0.15105 -0.15105 23 3PX -0.00010 0.00758 -0.00523 0.00523 0.00325 24 3PY -0.00010 0.00758 0.00325 0.00523 -0.00523 25 3PZ 0.00010 -0.00758 0.00523 0.00325 0.00523 26 4 H 1S -0.00022 0.13784 0.17016 -0.17016 -0.17016 27 2S 0.00255 0.04545 0.15105 -0.15105 -0.15105 28 3PX -0.00010 0.00758 0.00523 -0.00523 0.00325 29 3PY 0.00010 -0.00758 0.00325 0.00523 0.00523 30 3PZ -0.00010 0.00758 0.00523 0.00325 -0.00523 31 5 H 1S -0.00022 0.13784 -0.17016 -0.17016 0.17016 32 2S 0.00255 0.04545 -0.15105 -0.15105 0.15105 33 3PX 0.00010 -0.00758 0.00523 0.00523 0.00325 34 3PY -0.00010 0.00758 0.00325 -0.00523 0.00523 35 3PZ -0.00010 0.00758 -0.00523 0.00325 0.00523 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.11822 0.17675 0.17675 0.17675 0.52916 1 1 C 1S -0.16322 0.00000 0.00000 0.00000 0.00000 2 2S 0.19767 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.38124 0.00000 4 2PY 0.00000 0.00000 0.38124 0.00000 -0.74590 5 2PZ 0.00000 0.38124 0.00000 0.00000 0.00000 6 3S 2.60806 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.34465 0.00000 8 3PY 0.00000 0.00000 1.34465 0.00000 1.45072 9 3PZ 0.00000 1.34465 0.00000 0.00000 0.00000 10 4XX -0.01697 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01697 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01697 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.02014 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02014 0.00000 -0.07583 15 4YZ 0.00000 0.00000 0.00000 -0.02014 0.00000 16 2 H 1S -0.01782 -0.07280 -0.07280 -0.07280 -0.28550 17 2S -0.99064 -1.07444 -1.07444 -1.07444 -0.14316 18 3PX -0.00300 -0.00505 -0.00505 0.00648 0.00765 19 3PY -0.00300 -0.00505 0.00648 -0.00505 0.02777 20 3PZ -0.00300 0.00648 -0.00505 -0.00505 0.00765 21 3 H 1S -0.01782 -0.07280 0.07280 0.07280 0.28550 22 2S -0.99064 -1.07444 1.07444 1.07444 0.14316 23 3PX 0.00300 0.00505 -0.00505 0.00648 0.00765 24 3PY 0.00300 0.00505 0.00648 -0.00505 0.02777 25 3PZ -0.00300 0.00648 0.00505 0.00505 -0.00765 26 4 H 1S -0.01782 0.07280 -0.07280 0.07280 -0.28550 27 2S -0.99064 1.07444 -1.07444 1.07444 -0.14316 28 3PX 0.00300 -0.00505 0.00505 0.00648 -0.00765 29 3PY -0.00300 0.00505 0.00648 0.00505 0.02777 30 3PZ 0.00300 0.00648 0.00505 -0.00505 -0.00765 31 5 H 1S -0.01782 0.07280 0.07280 -0.07280 0.28550 32 2S -0.99064 1.07444 1.07444 -1.07444 0.14316 33 3PX 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0.06814 -0.06814 -0.06814 -0.00262 32 2S 0.03122 0.06049 -0.06049 -0.06049 -0.00091 33 3PX -0.00522 0.00130 0.00209 0.00209 0.00014 34 3PY 0.00522 0.00209 0.00130 -0.00209 -0.00014 35 3PZ 0.00522 0.00209 -0.00209 0.00130 -0.00014 11 12 13 14 15 11 4YY 0.00035 12 4ZZ 0.00035 0.00035 13 4XY 0.00000 0.00000 0.00104 14 4XZ 0.00000 0.00000 0.00000 0.00104 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 16 2 H 1S -0.00262 -0.00262 0.00778 0.00778 0.00778 17 2S -0.00091 -0.00091 0.00690 0.00690 0.00690 18 3PX 0.00014 0.00014 -0.00024 -0.00024 0.00015 19 3PY 0.00014 0.00014 -0.00024 0.00015 -0.00024 20 3PZ 0.00014 0.00014 0.00015 -0.00024 -0.00024 21 3 H 1S -0.00262 -0.00262 0.00778 -0.00778 -0.00778 22 2S -0.00091 -0.00091 0.00690 -0.00690 -0.00690 23 3PX -0.00014 -0.00014 0.00024 -0.00024 0.00015 24 3PY -0.00014 -0.00014 0.00024 0.00015 -0.00024 25 3PZ 0.00014 0.00014 0.00015 0.00024 0.00024 26 4 H 1S -0.00262 -0.00262 -0.00778 0.00778 -0.00778 27 2S -0.00091 -0.00091 -0.00690 0.00690 -0.00690 28 3PX -0.00014 -0.00014 -0.00024 0.00024 0.00015 29 3PY 0.00014 0.00014 0.00024 0.00015 0.00024 30 3PZ -0.00014 -0.00014 0.00015 0.00024 -0.00024 31 5 H 1S -0.00262 -0.00262 -0.00778 -0.00778 0.00778 32 2S -0.00091 -0.00091 -0.00690 -0.00690 0.00690 33 3PX 0.00014 0.00014 0.00024 0.00024 0.00015 34 3PY -0.00014 -0.00014 -0.00024 0.00015 0.00024 35 3PZ -0.00014 -0.00014 0.00015 -0.00024 0.00024 16 17 18 19 20 16 2 H 1S 0.21173 17 2S 0.16675 0.14104 18 3PX -0.00455 -0.00287 0.00025 19 3PY -0.00455 -0.00287 0.00010 0.00025 20 3PZ -0.00455 -0.00287 0.00010 0.00010 0.00025 21 3 H 1S -0.01991 -0.03888 -0.00320 -0.00320 0.00258 22 2S -0.03888 -0.04149 -0.00167 -0.00167 0.00345 23 3PX 0.00320 0.00167 -0.00009 -0.00024 -0.00006 24 3PY 0.00320 0.00167 -0.00024 -0.00009 -0.00006 25 3PZ 0.00258 0.00345 0.00006 0.00006 0.00003 26 4 H 1S -0.01991 -0.03888 -0.00320 0.00258 -0.00320 27 2S -0.03888 -0.04149 -0.00167 0.00345 -0.00167 28 3PX 0.00320 0.00167 -0.00009 -0.00006 -0.00024 29 3PY 0.00258 0.00345 0.00006 0.00003 0.00006 30 3PZ 0.00320 0.00167 -0.00024 -0.00006 -0.00009 31 5 H 1S -0.01991 -0.03888 0.00258 -0.00320 -0.00320 32 2S -0.03888 -0.04149 0.00345 -0.00167 -0.00167 33 3PX 0.00258 0.00345 0.00003 0.00006 0.00006 34 3PY 0.00320 0.00167 -0.00006 -0.00009 -0.00024 35 3PZ 0.00320 0.00167 -0.00006 -0.00024 -0.00009 21 22 23 24 25 21 3 H 1S 0.21173 22 2S 0.16675 0.14104 23 3PX 0.00455 0.00287 0.00025 24 3PY 0.00455 0.00287 0.00010 0.00025 25 3PZ -0.00455 -0.00287 -0.00010 -0.00010 0.00025 26 4 H 1S -0.01991 -0.03888 -0.00258 0.00320 -0.00320 27 2S -0.03888 -0.04149 -0.00345 0.00167 -0.00167 28 3PX -0.00258 -0.00345 0.00003 0.00006 -0.00006 29 3PY -0.00320 -0.00167 -0.00006 -0.00009 0.00024 30 3PZ 0.00320 0.00167 0.00006 0.00024 -0.00009 31 5 H 1S -0.01991 -0.03888 0.00320 -0.00258 -0.00320 32 2S -0.03888 -0.04149 0.00167 -0.00345 -0.00167 33 3PX -0.00320 -0.00167 -0.00009 -0.00006 0.00024 34 3PY -0.00258 -0.00345 0.00006 0.00003 -0.00006 35 3PZ 0.00320 0.00167 0.00024 0.00006 -0.00009 26 27 28 29 30 26 4 H 1S 0.21173 27 2S 0.16675 0.14104 28 3PX 0.00455 0.00287 0.00025 29 3PY -0.00455 -0.00287 -0.00010 0.00025 30 3PZ 0.00455 0.00287 0.00010 -0.00010 0.00025 31 5 H 1S -0.01991 -0.03888 0.00320 -0.00320 -0.00258 32 2S -0.03888 -0.04149 0.00167 -0.00167 -0.00345 33 3PX -0.00320 -0.00167 -0.00009 0.00024 -0.00006 34 3PY 0.00320 0.00167 0.00024 -0.00009 0.00006 35 3PZ -0.00258 -0.00345 0.00006 -0.00006 0.00003 31 32 33 34 35 31 5 H 1S 0.21173 32 2S 0.16675 0.14104 33 3PX -0.00455 -0.00287 0.00025 34 3PY 0.00455 0.00287 -0.00010 0.00025 35 3PZ 0.00455 0.00287 -0.00010 0.00010 0.00025 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05103 2 2S -0.01224 0.30403 3 2PX 0.00000 0.00000 0.39206 4 2PY 0.00000 0.00000 0.00000 0.39206 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39206 6 3S -0.03063 0.21513 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10102 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10102 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10102 10 4XX -0.00113 -0.00588 0.00000 0.00000 0.00000 11 4YY -0.00113 -0.00588 0.00000 0.00000 0.00000 12 4ZZ -0.00113 -0.00588 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202 17 2S -0.00120 0.01683 0.02052 0.02052 0.02052 18 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 19 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 20 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 21 3 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202 22 2S -0.00120 0.01683 0.02052 0.02052 0.02052 23 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 24 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 25 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 26 4 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202 27 2S -0.00120 0.01683 0.02052 0.02052 0.02052 28 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 29 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 30 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 31 5 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202 32 2S -0.00120 0.01683 0.02052 0.02052 0.02052 33 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 34 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 35 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 6 7 8 9 10 6 3S 0.23749 7 3PX 0.00000 0.08018 8 3PY 0.00000 0.00000 0.08018 9 3PZ 0.00000 0.00000 0.00000 0.08018 10 4XX -0.00397 0.00000 0.00000 0.00000 0.00035 11 4YY -0.00397 0.00000 0.00000 0.00000 0.00012 12 4ZZ -0.00397 0.00000 0.00000 0.00000 0.00012 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060 17 2S 0.02197 0.02036 0.02036 0.02036 -0.00034 18 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 19 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 20 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 21 3 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060 22 2S 0.02197 0.02036 0.02036 0.02036 -0.00034 23 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 24 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 25 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 26 4 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060 27 2S 0.02197 0.02036 0.02036 0.02036 -0.00034 28 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 29 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 30 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 31 5 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060 32 2S 0.02197 0.02036 0.02036 0.02036 -0.00034 33 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 34 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 35 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 11 12 13 14 15 11 4YY 0.00035 12 4ZZ 0.00012 0.00035 13 4XY 0.00000 0.00000 0.00104 14 4XZ 0.00000 0.00000 0.00000 0.00104 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 16 2 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 17 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 18 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 19 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 20 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 21 3 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 22 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 23 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 24 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 25 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 26 4 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 27 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 28 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 29 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 30 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 31 5 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 32 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 33 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 34 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 35 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.21173 17 2S 0.10977 0.14104 18 3PX 0.00000 0.00000 0.00025 19 3PY 0.00000 0.00000 0.00000 0.00025 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 21 3 H 1S -0.00036 -0.00577 0.00005 0.00005 0.00000 22 2S -0.00577 -0.01660 0.00012 0.00012 0.00000 23 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 24 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00036 -0.00577 0.00005 0.00000 0.00005 27 2S -0.00577 -0.01660 0.00012 0.00000 0.00012 28 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 31 5 H 1S -0.00036 -0.00577 0.00000 0.00005 0.00005 32 2S -0.00577 -0.01660 0.00000 0.00012 0.00012 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 35 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21173 22 2S 0.10977 0.14104 23 3PX 0.00000 0.00000 0.00025 24 3PY 0.00000 0.00000 0.00000 0.00025 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 26 4 H 1S -0.00036 -0.00577 0.00000 0.00005 0.00005 27 2S -0.00577 -0.01660 0.00000 0.00012 0.00012 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 31 5 H 1S -0.00036 -0.00577 0.00005 0.00000 0.00005 32 2S -0.00577 -0.01660 0.00012 0.00000 0.00012 33 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21173 27 2S 0.10977 0.14104 28 3PX 0.00000 0.00000 0.00025 29 3PY 0.00000 0.00000 0.00000 0.00025 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 31 5 H 1S -0.00036 -0.00577 0.00005 0.00005 0.00000 32 2S -0.00577 -0.01660 0.00012 0.00012 0.00000 33 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 34 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.21173 32 2S 0.10977 0.14104 33 3PX 0.00000 0.00000 0.00025 34 3PY 0.00000 0.00000 0.00000 0.00025 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.68458 3 2PX 0.70935 4 2PY 0.70935 5 2PZ 0.70935 6 3S 0.64708 7 3PX 0.34570 8 3PY 0.34570 9 3PZ 0.34570 10 4XX -0.01440 11 4YY -0.01440 12 4ZZ -0.01440 13 4XY 0.00836 14 4XZ 0.00836 15 4YZ 0.00836 16 2 H 1S 0.52590 17 2S 0.34456 18 3PX 0.00398 19 3PY 0.00398 20 3PZ 0.00398 21 3 H 1S 0.52590 22 2S 0.34456 23 3PX 0.00398 24 3PY 0.00398 25 3PZ 0.00398 26 4 H 1S 0.52590 27 2S 0.34456 28 3PX 0.00398 29 3PY 0.00398 30 3PZ 0.00398 31 5 H 1S 0.52590 32 2S 0.34456 33 3PX 0.00398 34 3PY 0.00398 35 3PZ 0.00398 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.898966 0.392864 0.392864 0.392864 0.392864 2 H 0.392864 0.573041 -0.027837 -0.027837 -0.027837 3 H 0.392864 -0.027837 0.573041 -0.027837 -0.027837 4 H 0.392864 -0.027837 -0.027837 0.573041 -0.027837 5 H 0.392864 -0.027837 -0.027837 -0.027837 0.573041 Mulliken charges: 1 1 C -0.470423 2 H 0.117606 3 H 0.117606 4 H 0.117606 5 H 0.117606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 APT charges: 1 1 C 0.004638 2 H -0.001159 3 H -0.001159 4 H -0.001159 5 H -0.001159 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4264 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= -8.2460 YY= -8.2460 ZZ= -8.2460 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= 0.6581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8488 YYYY= -15.8488 ZZZZ= -15.8488 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8282 XXZZ= -4.8282 YYZZ= -4.8282 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341048162730D+01 E-N=-1.198796704565D+02 KE= 4.007818676393D+01 Symmetry A KE= 3.431213023163D+01 Symmetry B1 KE= 1.922018844101D+00 Symmetry B2 KE= 1.922018844101D+00 Symmetry B3 KE= 1.922018844101D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.167095 15.881323 2 (A1)--O -0.690390 1.274742 3 (T2)--O -0.388300 0.961009 4 (T2)--O -0.388300 0.961009 5 (T2)--O -0.388300 0.961009 6 (A1)--V 0.118225 0.970976 7 (T2)--V 0.176753 0.844446 8 (T2)--V 0.176753 0.844446 9 (T2)--V 0.176753 0.844446 10 (T2)--V 0.529162 1.564034 11 (T2)--V 0.529162 1.564034 12 (T2)--V 0.529162 1.564034 13 (T2)--V 0.874343 2.434390 14 (T2)--V 0.874343 2.434390 15 (T2)--V 0.874343 2.434390 16 (A1)--V 0.922310 2.687231 17 (A1)--V 1.100289 1.880054 18 (E)--V 1.363428 2.345913 19 (E)--V 1.363428 2.345913 20 (T1)--V 2.048127 2.834367 21 (T1)--V 2.048127 2.834367 22 (T1)--V 2.048127 2.834367 23 (T2)--V 2.051664 3.140504 24 (T2)--V 2.051664 3.140504 25 (T2)--V 2.051664 3.140504 26 (T2)--V 2.629782 3.516269 27 (T2)--V 2.629782 3.516269 28 (T2)--V 2.629782 3.516269 29 (E)--V 2.911148 3.895579 30 (E)--V 2.911148 3.895579 31 (A1)--V 3.115134 4.750059 32 (T2)--V 3.420286 5.071935 33 (T2)--V 3.420286 5.071935 34 (T2)--V 3.420286 5.071935 35 (A1)--V 4.422525 9.864770 Total kinetic energy from orbitals= 4.007818676393D+01 Exact polarizability: 12.684 0.000 12.684 0.000 0.000 12.684 Approx polarizability: 15.223 0.000 15.223 0.000 0.000 15.223 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: CH4_JHMoore_(3) Storage needed: 3899 in NPA, 5045 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 -10.04526 2 C 1 S Val( 2S) 1.17979 -0.27521 3 C 1 S Ryd( 3S) 0.00000 1.11104 4 C 1 S Ryd( 4S) 0.00000 4.30426 5 C 1 px Val( 2p) 1.24958 -0.07588 6 C 1 px Ryd( 3p) 0.00000 0.56254 7 C 1 py Val( 2p) 1.24958 -0.07588 8 C 1 py Ryd( 3p) 0.00000 0.56254 9 C 1 pz Val( 2p) 1.24958 -0.07588 10 C 1 pz Ryd( 3p) 0.00000 0.56254 11 C 1 dxy Ryd( 3d) 0.00079 2.54543 12 C 1 dxz Ryd( 3d) 0.00079 2.54543 13 C 1 dyz Ryd( 3d) 0.00079 2.54543 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.00275 15 C 1 dz2 Ryd( 3d) 0.00000 2.00275 16 H 2 S Val( 1S) 0.76654 0.09045 17 H 2 S Ryd( 2S) 0.00035 0.63998 18 H 2 px Ryd( 2p) 0.00016 2.52311 19 H 2 py Ryd( 2p) 0.00016 2.52311 20 H 2 pz Ryd( 2p) 0.00016 2.52311 21 H 3 S Val( 1S) 0.76654 0.09045 22 H 3 S Ryd( 2S) 0.00035 0.63998 23 H 3 px Ryd( 2p) 0.00016 2.52311 24 H 3 py Ryd( 2p) 0.00016 2.52311 25 H 3 pz Ryd( 2p) 0.00016 2.52311 26 H 4 S Val( 1S) 0.76654 0.09045 27 H 4 S Ryd( 2S) 0.00035 0.63998 28 H 4 px Ryd( 2p) 0.00016 2.52311 29 H 4 py Ryd( 2p) 0.00016 2.52311 30 H 4 pz Ryd( 2p) 0.00016 2.52311 31 H 5 S Val( 1S) 0.76654 0.09045 32 H 5 S Ryd( 2S) 0.00035 0.63998 33 H 5 px Ryd( 2p) 0.00016 2.52311 34 H 5 py Ryd( 2p) 0.00016 2.52311 35 H 5 pz Ryd( 2p) 0.00016 2.52311 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.93050 1.99962 4.92852 0.00237 6.93050 H 2 0.23263 0.00000 0.76654 0.00084 0.76737 H 3 0.23263 0.00000 0.76654 0.00084 0.76737 H 4 0.23263 0.00000 0.76654 0.00084 0.76737 H 5 0.23263 0.00000 0.76654 0.00084 0.76737 ======================================================================= * Total * 0.00000 1.99962 7.99466 0.00572 10.00000 Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9810% of 2) Valence 7.99466 ( 99.9333% of 8) Natural Minimal Basis 9.99428 ( 99.9428% of 10) Natural Rydberg Basis 0.00572 ( 0.0572% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.18)2p( 3.75) H 2 1S( 0.77) H 3 1S( 0.77) H 4 1S( 0.77) H 5 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99603 0.00397 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 7.99641 ( 99.955% of 8) ================== ============================ Total Lewis 9.99603 ( 99.960% of 10) ----------------------------------------------------- Valence non-Lewis 0.00194 ( 0.019% of 10) Rydberg non-Lewis 0.00203 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00397 ( 0.040% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99910) BD ( 1) C 1 - H 2 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0126 0.0126 0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 -0.0120 -0.0120 -0.0120 2. (1.99910) BD ( 1) C 1 - H 3 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0126 -0.0126 -0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0120 0.0120 -0.0120 3. (1.99910) BD ( 1) C 1 - H 4 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0126 0.0126 -0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0120 -0.0120 0.0120 4. (1.99910) BD ( 1) C 1 - H 5 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0126 -0.0126 0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 -0.0120 0.0120 0.0120 5. (1.99962) CR ( 1) C 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00035) RY*( 1) H 2 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 -0.0415 -0.0415 -0.0415 17. (0.00008) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00008) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.56%)p99.99( 99.44%) 20. (0.00035) RY*( 1) H 3 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 0.0415 0.0415 -0.0415 21. (0.00008) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00008) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.56%)p99.99( 99.44%) 24. (0.00035) RY*( 1) H 4 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 0.0415 -0.0415 0.0415 25. (0.00008) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00008) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 0.56%)p99.99( 99.44%) 28. (0.00035) RY*( 1) H 5 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 -0.0415 0.0415 0.0415 29. (0.00008) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00008) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 5 s( 0.56%)p99.99( 99.44%) 32. (0.00049) BD*( 1) C 1 - H 2 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0126 -0.0126 -0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 0.0120 0.0120 0.0120 33. (0.00049) BD*( 1) C 1 - H 3 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0126 0.0126 0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0120 -0.0120 0.0120 34. (0.00049) BD*( 1) C 1 - H 4 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0126 -0.0126 0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0120 0.0120 -0.0120 35. (0.00049) BD*( 1) C 1 - H 5 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0126 0.0126 -0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 0.0120 -0.0120 -0.0120 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4) 1. BD ( 1) C 1 - H 2 1.99910 -0.49318 2. BD ( 1) C 1 - H 3 1.99910 -0.49318 3. BD ( 1) C 1 - H 4 1.99910 -0.49318 4. BD ( 1) C 1 - H 5 1.99910 -0.49318 5. CR ( 1) C 1 1.99962 -10.04498 6. RY*( 1) C 1 0.00000 1.11104 7. RY*( 2) C 1 0.00000 4.30426 8. RY*( 3) C 1 0.00000 0.56254 9. RY*( 4) C 1 0.00000 0.56254 10. RY*( 5) C 1 0.00000 0.56254 11. RY*( 6) C 1 0.00000 2.53952 12. RY*( 7) C 1 0.00000 2.53952 13. RY*( 8) C 1 0.00000 2.53952 14. RY*( 9) C 1 0.00000 2.00275 15. RY*( 10) C 1 0.00000 2.00275 16. RY*( 1) H 2 0.00035 0.66842 17. RY*( 2) H 2 0.00008 2.27544 18. RY*( 3) H 2 0.00008 2.27544 19. RY*( 4) H 2 0.00000 2.98623 20. RY*( 1) H 3 0.00035 0.66842 21. RY*( 2) H 3 0.00008 2.27544 22. RY*( 3) H 3 0.00008 2.27544 23. RY*( 4) H 3 0.00000 2.98623 24. RY*( 1) H 4 0.00035 0.66842 25. RY*( 2) H 4 0.00008 2.27544 26. RY*( 3) H 4 0.00008 2.27544 27. RY*( 4) H 4 0.00000 2.98623 28. RY*( 1) H 5 0.00035 0.66842 29. RY*( 2) H 5 0.00008 2.27544 30. RY*( 3) H 5 0.00008 2.27544 31. RY*( 4) H 5 0.00000 2.98623 32. BD*( 1) C 1 - H 2 0.00049 0.46605 33. BD*( 1) C 1 - H 3 0.00049 0.46605 34. BD*( 1) C 1 - H 4 0.00049 0.46605 35. BD*( 1) C 1 - H 5 0.00049 0.46605 ------------------------------- Total Lewis 9.99603 ( 99.9603%) Valence non-Lewis 0.00194 ( 0.0194%) Rydberg non-Lewis 0.00203 ( 0.0203%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 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 --- 0.0002 0.0013 0.0013 35.8119 35.8119 35.8119 Low frequencies --- 1356.3128 1356.3128 1356.3128 Diagonal vibrational polarizability: 0.2744073 0.2744073 0.2744073 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 -- 1356.3128 1356.3128 1356.3128 Red. masses -- 1.1789 1.1789 1.1789 Frc consts -- 1.2777 1.2777 1.2777 IR Inten -- 14.0945 14.0945 14.0945 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 -0.12 -0.05 0.03 0.42 -0.43 -0.39 0.24 0.24 3 1 0.01 -0.42 -0.43 -0.33 0.06 -0.14 -0.37 0.25 -0.21 4 1 -0.05 -0.44 -0.41 0.32 0.06 -0.13 -0.37 -0.21 0.25 5 1 -0.35 -0.15 -0.07 -0.03 0.42 -0.44 -0.35 -0.23 -0.23 4 5 6 E E A1 Frequencies -- 1578.6136 1578.6136 3046.0155 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.4797 1.4797 5.5093 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 -0.26 -0.15 -0.06 -0.32 0.38 -0.29 -0.29 -0.29 3 1 -0.40 0.26 -0.15 0.06 0.32 0.38 0.29 0.29 -0.29 4 1 -0.40 -0.26 0.15 0.06 -0.32 -0.38 0.29 -0.29 0.29 5 1 0.40 0.26 0.15 -0.06 0.32 -0.38 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 3161.8394 3161.8394 3161.8394 Red. masses -- 1.1018 1.1018 1.1018 Frc consts -- 6.4896 6.4896 6.4896 IR Inten -- 25.3429 25.3429 25.3429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.02 0.00 -0.02 0.09 0.09 0.00 0.00 2 1 -0.33 -0.31 -0.33 -0.24 -0.24 -0.22 -0.28 -0.30 -0.30 3 1 -0.23 -0.21 0.23 0.34 0.34 -0.32 -0.28 -0.30 0.30 4 1 0.24 -0.23 0.25 -0.34 0.34 -0.32 -0.27 0.29 -0.28 5 1 0.35 -0.33 -0.35 0.23 -0.24 -0.22 -0.27 0.29 0.29 ------------------- - 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 -- 11.44501 11.44501 11.44501 X 0.06862 -0.06254 0.99568 Y 0.16575 0.98488 0.05044 Z 0.98378 -0.16158 -0.07795 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 7.56782 7.56782 7.56782 Rotational constants (GHZ): 157.68797 157.68797 157.68797 Zero-point vibrational energy 118177.3 (Joules/Mol) 28.24505 (Kcal/Mol) Vibrational temperatures: 1951.43 1951.43 1951.43 2271.27 2271.27 (Kelvin) 4382.53 4549.18 4549.18 4549.18 Zero-point correction= 0.045011 (Hartree/Particle) Thermal correction to Energy= 0.047878 Thermal correction to Enthalpy= 0.048822 Thermal correction to Gibbs Free Energy= 0.027691 Sum of electronic and zero-point Energies= -40.479003 Sum of electronic and thermal Energies= -40.476136 Sum of electronic and thermal Enthalpies= -40.475192 Sum of electronic and thermal Free Energies= -40.496323 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.044 6.444 44.474 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.261 Rotational 0.889 2.981 10.131 Vibrational 28.266 0.482 0.082 Q Log10(Q) Ln(Q) Total Bot 0.183256D-12 -12.736941 -29.327890 Total V=0 0.926402D+08 7.966799 18.344233 Vib (Bot) 0.198866D-20 -20.701439 -47.666824 Vib (V=0) 0.100531D+01 0.002301 0.005299 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.252295D+07 6.401908 14.740939 Rotational 0.365250D+02 1.562590 3.597996 ***** 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 -0.000092894 -0.000032843 3 1 -0.000080448 0.000046447 -0.000032843 4 1 0.000080448 0.000046447 -0.000032843 5 1 0.000000000 0.000000000 0.000098529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098529 RMS 0.000050880 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098529 RMS 0.000052666 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 0.34812 R2 0.00192 0.34812 R3 0.00192 0.00192 0.34812 R4 0.00192 0.00192 0.00192 0.34812 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 0.08746 D1 -0.01089 0.01482 -0.01089 0.01482 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 0.06545 0.13308 0.13362 Eigenvalues --- 0.34707 0.34709 0.34735 0.35387 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.85D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06363 -0.00010 0.00000 -0.00028 -0.00028 2.06335 R2 2.06363 -0.00010 0.00000 -0.00028 -0.00028 2.06335 R3 2.06363 -0.00010 0.00000 -0.00028 -0.00028 2.06335 R4 2.06363 -0.00010 0.00000 -0.00028 -0.00028 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 0.000099 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.486761D-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-CHWS-131|Freq|RB3LYP|6-31G(d,p)|C1H4|JHM116|23-M ar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||CH4_JHMoore_(3)||0,1|C,0.,-0.000000001,0.|H,0.0000000014, 1.0295705527,0.3640081584|H,0.8916342556,-0.514785277,0.364008157|H,-0 .8916342525,-0.5147852771,0.3640081644|H,-0.0000000045,-0.0000000026,- 1.0920244798||Version=EM64W-G09RevD.01|State=1-A1|HF=-40.524014|RMSD=1 .672e-010|RMSF=5.088e-005|ZeroPoint=0.0450114|Thermal=0.0478777|Dipole =0.,0.,0.|DipoleDeriv=0.0046376,0.,0.,0.,0.0046376,0.,0.,0.,0.0046376, 0.0702225,0.,0.,0.,-0.1201292,-0.0672995,0.,-0.0672995,0.0464285,-0.07 25413,0.0824247,-0.058283,0.0824247,0.0226345,0.0336497,-0.058283,0.03 36497,0.0464285,-0.0725413,-0.0824247,0.058283,-0.0824247,0.0226345,0. 0336497,0.058283,0.0336497,0.0464285,0.0702225,0.,0.,0.,0.0702225,0.,0 .,0.,-0.1439231|Polar=12.6837949,0.,12.6837949,0.,0.,12.6837949|PG=TD [O(C1),4C3(H1)]|NImag=0||0.55490090,0.,0.55490090,0.,0.,0.55490090,-0. 04681953,0.,0.,0.04577337,0.,-0.29190139,-0.08664952,0.,0.31452184,0., -0.08664952,-0.07745476,0.,0.09501693,0.07936692,-0.23063092,0.1061235 6,-0.07504069,0.00140982,-0.00141342,0.00144964,0.24733472,0.10612356, -0.10808999,0.04332476,0.02558506,-0.01254568,0.01185904,-0.11637150,0 .11296048,-0.07504069,0.04332476,-0.07745476,0.01099505,-0.00467409,0. 00330705,0.08228708,-0.04750847,0.07936692,-0.23063092,-0.10612356,0.0 7504069,0.00140982,0.00141342,-0.00144964,-0.01952344,-0.01349924,0.00 954541,0.24733472,-0.10612356,-0.10808999,0.04332476,-0.02558506,-0.01 254568,0.01185904,0.01349924,0.00838757,-0.00718495,0.11637150,0.11296 048,0.07504069,0.04332476,-0.07745476,-0.01099505,-0.00467409,0.003307 05,-0.00954541,-0.00718495,0.00330705,-0.08228708,-0.04750847,0.079366 93,-0.04681953,0.,0.,-0.00177348,0.,0.,0.00140982,-0.00183788,-0.02778 685,0.00140982,0.00183788,0.02778685,0.04577337,0.,-0.04681953,0.,0.,0 .00247092,-0.03208549,-0.00183788,-0.00071238,0.01604274,0.00183788,-0 .00071238,0.01604274,0.,0.04577337,0.,0.,-0.32253662,0.,0.00098077,-0. 00852626,0.00084937,-0.00049039,-0.00852626,-0.00084937,-0.00049039,-0 .00852626,0.,0.,0.34811539||0.,0.,0.,0.,0.00009289,0.00003284,0.000080 45,-0.00004645,0.00003284,-0.00008045,-0.00004645,0.00003284,0.,0.,-0. 00009853|||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 10:54:07 2017.