Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5260. 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 18-Feb-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dw3015\Desktop\1styearlab\DWong_PhyCom_CH4_Opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 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 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H 0. 0. 1.3 H 0. -1.22565 -0.43333 H -1.06145 0.61283 -0.43333 H 1.06145 0.61283 -0.43333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! R3 R(1,4) 1.3 estimate D2E/DX2 ! ! R4 R(1,5) 1.3 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.300000 3 1 0 0.000000 -1.225652 -0.433333 4 1 0 -1.061446 0.612826 -0.433333 5 1 0 1.061446 0.612826 -0.433333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.300000 0.000000 3 H 1.300000 2.122891 0.000000 4 H 1.300000 2.122891 2.122891 0.000000 5 H 1.300000 2.122891 2.122891 2.122891 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 0.750555 0.750555 0.750555 3 1 0 -0.750555 -0.750555 0.750555 4 1 0 -0.750555 0.750555 -0.750555 5 1 0 0.750555 -0.750555 -0.750555 --------------------------------------------------------------------- Rotational constants (GHZ): 111.2696312 111.2696312 111.2696312 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 11.2650575192 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= 3.98D-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) (A1) (T2) (T2) (T2) (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) = -40.4477310451 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0301 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.24476 -0.63503 -0.35679 -0.35679 -0.35679 Alpha virt. eigenvalues -- 0.05188 0.11113 0.11113 0.11113 0.57658 Alpha virt. eigenvalues -- 0.57658 0.57658 0.73841 0.79119 0.79119 Alpha virt. eigenvalues -- 0.79119 1.02763 1.42995 1.42995 1.77534 Alpha virt. eigenvalues -- 1.77534 1.77534 2.01670 2.01670 2.01670 Alpha virt. eigenvalues -- 2.38346 2.38346 2.38346 2.50231 2.50231 Alpha virt. eigenvalues -- 2.62286 3.09420 3.09420 3.09420 4.27993 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.24476 -0.63503 -0.35679 -0.35679 -0.35679 1 1 C 1S 0.99313 -0.19630 0.00000 0.00000 0.00000 2 2S 0.04651 0.39655 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.41504 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.41504 5 2PZ 0.00000 0.00000 0.41504 0.00000 0.00000 6 3S -0.01064 0.40223 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.21332 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.21332 9 3PZ 0.00000 0.00000 0.21332 0.00000 0.00000 10 4XX -0.00863 -0.00756 0.00000 0.00000 0.00000 11 4YY -0.00863 -0.00756 0.00000 0.00000 0.00000 12 4ZZ -0.00863 -0.00756 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.02084 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02084 15 4YZ 0.00000 0.00000 0.00000 0.02084 0.00000 16 2 H 1S -0.00011 0.11604 0.16376 0.16376 0.16376 17 2S 0.00163 0.05602 0.17460 0.17460 0.17460 18 3PX 0.00014 -0.00638 -0.00544 0.00099 -0.00544 19 3PY 0.00014 -0.00638 -0.00544 -0.00544 0.00099 20 3PZ 0.00014 -0.00638 0.00099 -0.00544 -0.00544 21 3 H 1S -0.00011 0.11604 0.16376 -0.16376 -0.16376 22 2S 0.00163 0.05602 0.17460 -0.17460 -0.17460 23 3PX -0.00014 0.00638 0.00544 0.00099 -0.00544 24 3PY -0.00014 0.00638 0.00544 -0.00544 0.00099 25 3PZ 0.00014 -0.00638 0.00099 0.00544 0.00544 26 4 H 1S -0.00011 0.11604 -0.16376 -0.16376 0.16376 27 2S 0.00163 0.05602 -0.17460 -0.17460 0.17460 28 3PX -0.00014 0.00638 -0.00544 0.00099 0.00544 29 3PY 0.00014 -0.00638 0.00544 0.00544 0.00099 30 3PZ -0.00014 0.00638 0.00099 -0.00544 0.00544 31 5 H 1S -0.00011 0.11604 -0.16376 0.16376 -0.16376 32 2S 0.00163 0.05602 -0.17460 0.17460 -0.17460 33 3PX 0.00014 -0.00638 0.00544 0.00099 0.00544 34 3PY -0.00014 0.00638 -0.00544 0.00544 0.00099 35 3PZ -0.00014 0.00638 0.00099 0.00544 -0.00544 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.05188 0.11113 0.11113 0.11113 0.57658 1 1 C 1S -0.17038 0.00000 0.00000 0.00000 0.00000 2 2S 0.27481 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.45071 0.00000 0.00000 -0.93038 4 2PY 0.00000 0.00000 0.00000 0.45071 0.00000 5 2PZ 0.00000 0.00000 0.45071 0.00000 0.00000 6 3S 1.68690 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.99637 0.00000 0.00000 1.50590 8 3PY 0.00000 0.00000 0.00000 0.99637 0.00000 9 3PZ 0.00000 0.00000 0.99637 0.00000 0.00000 10 4XX -0.01857 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01857 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01857 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.01989 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.01989 0.00000 15 4YZ 0.00000 -0.01989 0.00000 0.00000 -0.08807 16 2 H 1S -0.08436 -0.09582 -0.09582 -0.09582 -0.20273 17 2S -0.72579 -0.74185 -0.74185 -0.74185 -0.21404 18 3PX -0.00438 0.00560 -0.00656 -0.00656 0.04913 19 3PY -0.00438 -0.00656 -0.00656 0.00560 0.01498 20 3PZ -0.00438 -0.00656 0.00560 -0.00656 0.01498 21 3 H 1S -0.08436 0.09582 -0.09582 0.09582 0.20273 22 2S -0.72579 0.74185 -0.74185 0.74185 0.21404 23 3PX 0.00438 0.00560 0.00656 -0.00656 0.04913 24 3PY 0.00438 -0.00656 0.00656 0.00560 0.01498 25 3PZ -0.00438 0.00656 0.00560 0.00656 -0.01498 26 4 H 1S -0.08436 0.09582 0.09582 -0.09582 0.20273 27 2S -0.72579 0.74185 0.74185 -0.74185 0.21404 28 3PX 0.00438 0.00560 -0.00656 0.00656 0.04913 29 3PY -0.00438 0.00656 0.00656 0.00560 -0.01498 30 3PZ 0.00438 -0.00656 0.00560 0.00656 0.01498 31 5 H 1S -0.08436 -0.09582 0.09582 0.09582 -0.20273 32 2S -0.72579 -0.74185 0.74185 0.74185 -0.21404 33 3PX -0.00438 0.00560 0.00656 0.00656 0.04913 34 3PY 0.00438 0.00656 -0.00656 0.00560 -0.01498 35 3PZ 0.00438 0.00656 0.00560 -0.00656 -0.01498 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.57658 0.57658 0.73841 0.79119 0.79119 1 1 C 1S 0.00000 0.00000 0.05739 0.00000 0.00000 2 2S 0.00000 0.00000 -0.67742 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.53385 0.00000 4 2PY 0.00000 -0.93038 0.00000 0.00000 0.00000 5 2PZ -0.93038 0.00000 0.00000 0.00000 0.53385 6 3S 0.00000 0.00000 1.39859 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.88206 0.00000 8 3PY 0.00000 1.50590 0.00000 0.00000 0.00000 9 3PZ 1.50590 0.00000 0.00000 0.00000 -0.88206 10 4XX 0.00000 0.00000 0.01391 0.00000 0.00000 11 4YY 0.00000 0.00000 0.01391 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.01391 0.00000 0.00000 13 4XY -0.08807 0.00000 0.00000 0.00000 -0.18846 14 4XZ 0.00000 -0.08807 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.18846 0.00000 16 2 H 1S -0.20273 -0.20273 0.59544 -0.56361 -0.56361 17 2S -0.21404 -0.21404 -0.68400 0.88760 0.88760 18 3PX 0.01498 0.01498 0.02076 0.01883 -0.01309 19 3PY 0.01498 0.04913 0.02076 -0.01309 -0.01309 20 3PZ 0.04913 0.01498 0.02076 -0.01309 0.01883 21 3 H 1S -0.20273 0.20273 0.59544 0.56361 -0.56361 22 2S -0.21404 0.21404 -0.68400 -0.88760 0.88760 23 3PX -0.01498 0.01498 -0.02076 0.01883 0.01309 24 3PY -0.01498 0.04913 -0.02076 -0.01309 0.01309 25 3PZ 0.04913 -0.01498 0.02076 0.01309 0.01883 26 4 H 1S 0.20273 -0.20273 0.59544 0.56361 0.56361 27 2S 0.21404 -0.21404 -0.68400 -0.88760 -0.88760 28 3PX 0.01498 -0.01498 -0.02076 0.01883 -0.01309 29 3PY -0.01498 0.04913 0.02076 0.01309 0.01309 30 3PZ 0.04913 -0.01498 -0.02076 -0.01309 0.01883 31 5 H 1S 0.20273 0.20273 0.59544 -0.56361 0.56361 32 2S 0.21404 0.21404 -0.68400 0.88760 -0.88760 33 3PX -0.01498 -0.01498 0.02076 0.01883 0.01309 34 3PY 0.01498 0.04913 -0.02076 0.01309 -0.01309 35 3PZ 0.04913 0.01498 -0.02076 0.01309 0.01883 16 17 18 19 20 (T2)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 0.79119 1.02763 1.42995 1.42995 1.77534 1 1 C 1S 0.00000 -0.06548 0.00000 0.00000 0.00000 2 2S 0.00000 -1.94313 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.24347 4 2PY 0.53385 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 3.94309 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.36954 8 3PY -0.88206 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.12476 -0.11727 0.73850 0.00000 11 4YY 0.00000 -0.12476 0.69820 -0.26769 0.00000 12 4ZZ 0.00000 -0.12476 -0.58093 -0.47081 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.18846 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.69580 16 2 H 1S -0.56361 -0.25920 0.00000 0.00000 -0.28859 17 2S 0.88760 -0.65552 0.00000 0.00000 0.10881 18 3PX -0.01309 0.01450 -0.03232 0.20355 -0.22925 19 3PY 0.01883 0.01450 0.19244 -0.07378 -0.08084 20 3PZ -0.01309 0.01450 -0.16012 -0.12977 -0.08084 21 3 H 1S 0.56361 -0.25920 0.00000 0.00000 0.28859 22 2S -0.88760 -0.65552 0.00000 0.00000 -0.10881 23 3PX -0.01309 -0.01450 0.03232 -0.20355 -0.22925 24 3PY 0.01883 -0.01450 -0.19244 0.07378 -0.08084 25 3PZ 0.01309 0.01450 -0.16012 -0.12977 0.08084 26 4 H 1S -0.56361 -0.25920 0.00000 0.00000 0.28859 27 2S 0.88760 -0.65552 0.00000 0.00000 -0.10881 28 3PX 0.01309 -0.01450 0.03232 -0.20355 -0.22925 29 3PY 0.01883 0.01450 0.19244 -0.07378 0.08084 30 3PZ 0.01309 -0.01450 0.16012 0.12977 -0.08084 31 5 H 1S 0.56361 -0.25920 0.00000 0.00000 -0.28859 32 2S -0.88760 -0.65552 0.00000 0.00000 0.10881 33 3PX 0.01309 0.01450 -0.03232 0.20355 -0.22925 34 3PY 0.01883 -0.01450 -0.19244 0.07378 0.08084 35 3PZ -0.01309 -0.01450 0.16012 0.12977 0.08084 21 22 23 24 25 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.77534 1.77534 2.01670 2.01670 2.01670 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 0.00000 4 2PY -0.24347 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.24347 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.36954 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.36954 0.00000 0.00000 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 0.69580 0.00000 0.00000 0.00000 14 4XZ 0.69580 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.28859 -0.28859 0.00000 0.00000 0.00000 17 2S 0.10881 0.10881 0.00000 0.00000 0.00000 18 3PX -0.08084 -0.08084 0.00000 0.35380 0.35380 19 3PY -0.22925 -0.08084 0.35380 0.00000 -0.35380 20 3PZ -0.08084 -0.22925 -0.35380 -0.35380 0.00000 21 3 H 1S 0.28859 -0.28859 0.00000 0.00000 0.00000 22 2S -0.10881 0.10881 0.00000 0.00000 0.00000 23 3PX -0.08084 0.08084 0.00000 0.35380 -0.35380 24 3PY -0.22925 0.08084 0.35380 0.00000 0.35380 25 3PZ 0.08084 -0.22925 0.35380 0.35380 0.00000 26 4 H 1S -0.28859 0.28859 0.00000 0.00000 0.00000 27 2S 0.10881 -0.10881 0.00000 0.00000 0.00000 28 3PX 0.08084 -0.08084 0.00000 -0.35380 0.35380 29 3PY -0.22925 0.08084 -0.35380 0.00000 0.35380 30 3PZ 0.08084 -0.22925 -0.35380 0.35380 0.00000 31 5 H 1S 0.28859 0.28859 0.00000 0.00000 0.00000 32 2S -0.10881 -0.10881 0.00000 0.00000 0.00000 33 3PX 0.08084 0.08084 0.00000 -0.35380 -0.35380 34 3PY -0.22925 -0.08084 -0.35380 0.00000 -0.35380 35 3PZ -0.08084 -0.22925 0.35380 -0.35380 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.38346 2.38346 2.38346 2.50231 2.50231 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 -0.05599 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.05599 0.00000 0.00000 5 2PZ 0.00000 -0.05599 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.65935 0.00000 0.00000 0.00000 0.00000 8 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0.02578 0.02578 0.02578 -0.00027 23 3PX 0.00047 0.00003 0.00021 0.00021 0.00000 24 3PY 0.00047 0.00021 0.00003 0.00021 -0.00001 25 3PZ 0.00047 0.00021 0.00021 0.00003 -0.00001 26 4 H 1S 0.02758 0.01940 0.01940 0.01940 -0.00025 27 2S 0.02737 0.02578 0.02578 0.02578 -0.00027 28 3PX 0.00047 0.00003 0.00021 0.00021 0.00000 29 3PY 0.00047 0.00021 0.00003 0.00021 -0.00001 30 3PZ 0.00047 0.00021 0.00021 0.00003 -0.00001 31 5 H 1S 0.02758 0.01940 0.01940 0.01940 -0.00025 32 2S 0.02737 0.02578 0.02578 0.02578 -0.00027 33 3PX 0.00047 0.00003 0.00021 0.00021 0.00000 34 3PY 0.00047 0.00021 0.00003 0.00021 -0.00001 35 3PZ 0.00047 0.00021 0.00021 0.00003 -0.00001 11 12 13 14 15 11 4YY 0.00026 12 4ZZ 0.00009 0.00026 13 4XY 0.00000 0.00000 0.00087 14 4XZ 0.00000 0.00000 0.00000 0.00087 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 16 2 H 1S -0.00025 -0.00025 0.00093 0.00093 0.00093 17 2S -0.00027 -0.00027 0.00038 0.00038 0.00038 18 3PX -0.00001 -0.00001 0.00002 0.00002 -0.00001 19 3PY 0.00000 -0.00001 0.00002 -0.00001 0.00002 20 3PZ -0.00001 0.00000 -0.00001 0.00002 0.00002 21 3 H 1S -0.00025 -0.00025 0.00093 0.00093 0.00093 22 2S -0.00027 -0.00027 0.00038 0.00038 0.00038 23 3PX -0.00001 -0.00001 0.00002 0.00002 -0.00001 24 3PY 0.00000 -0.00001 0.00002 -0.00001 0.00002 25 3PZ -0.00001 0.00000 -0.00001 0.00002 0.00002 26 4 H 1S -0.00025 -0.00025 0.00093 0.00093 0.00093 27 2S -0.00027 -0.00027 0.00038 0.00038 0.00038 28 3PX -0.00001 -0.00001 0.00002 0.00002 -0.00001 29 3PY 0.00000 -0.00001 0.00002 -0.00001 0.00002 30 3PZ -0.00001 0.00000 -0.00001 0.00002 0.00002 31 5 H 1S -0.00025 -0.00025 0.00093 0.00093 0.00093 32 2S -0.00027 -0.00027 0.00038 0.00038 0.00038 33 3PX -0.00001 -0.00001 0.00002 0.00002 -0.00001 34 3PY 0.00000 -0.00001 0.00002 -0.00001 0.00002 35 3PZ -0.00001 0.00000 -0.00001 0.00002 0.00002 16 17 18 19 20 16 2 H 1S 0.18784 17 2S 0.12149 0.18918 18 3PX 0.00000 0.00000 0.00020 19 3PY 0.00000 0.00000 0.00000 0.00020 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 21 3 H 1S -0.00010 -0.00353 0.00000 0.00000 0.00000 22 2S -0.00353 -0.01494 0.00005 0.00005 0.00000 23 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00005 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00010 -0.00353 0.00000 0.00000 0.00000 27 2S -0.00353 -0.01494 0.00005 0.00000 0.00005 28 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 31 5 H 1S -0.00010 -0.00353 0.00000 0.00000 0.00000 32 2S -0.00353 -0.01494 0.00000 0.00005 0.00005 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00005 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.18784 22 2S 0.12149 0.18918 23 3PX 0.00000 0.00000 0.00020 24 3PY 0.00000 0.00000 0.00000 0.00020 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 26 4 H 1S -0.00010 -0.00353 0.00000 0.00000 0.00000 27 2S -0.00353 -0.01494 0.00000 0.00005 0.00005 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00005 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 31 5 H 1S -0.00010 -0.00353 0.00000 0.00000 0.00000 32 2S -0.00353 -0.01494 0.00005 0.00000 0.00005 33 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.18784 27 2S 0.12149 0.18918 28 3PX 0.00000 0.00000 0.00020 29 3PY 0.00000 0.00000 0.00000 0.00020 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 31 5 H 1S -0.00010 -0.00353 0.00000 0.00000 0.00000 32 2S -0.00353 -0.01494 0.00005 0.00005 0.00000 33 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00005 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 0.18784 32 2S 0.12149 0.18918 33 3PX 0.00000 0.00000 0.00020 34 3PY 0.00000 0.00000 0.00000 0.00020 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.68288 3 2PX 0.61026 4 2PY 0.61026 5 2PZ 0.61026 6 3S 0.76340 7 3PX 0.37443 8 3PY 0.37443 9 3PZ 0.37443 10 4XX -0.01140 11 4YY -0.01140 12 4ZZ -0.01140 13 4XY 0.00622 14 4XZ 0.00622 15 4YZ 0.00622 16 2 H 1S 0.45779 17 2S 0.43969 18 3PX 0.00278 19 3PY 0.00278 20 3PZ 0.00278 21 3 H 1S 0.45779 22 2S 0.43969 23 3PX 0.00278 24 3PY 0.00278 25 3PZ 0.00278 26 4 H 1S 0.45779 27 2S 0.43969 28 3PX 0.00278 29 3PY 0.00278 30 3PZ 0.00278 31 5 H 1S 0.45779 32 2S 0.43969 33 3PX 0.00278 34 3PY 0.00278 35 3PZ 0.00278 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.973102 0.350891 0.350891 0.350891 0.350891 2 H 0.350891 0.620619 -0.021893 -0.021893 -0.021893 3 H 0.350891 -0.021893 0.620619 -0.021893 -0.021893 4 H 0.350891 -0.021893 -0.021893 0.620619 -0.021893 5 H 0.350891 -0.021893 -0.021893 -0.021893 0.620619 Mulliken charges: 1 1 C -0.376668 2 H 0.094167 3 H 0.094167 4 H 0.094167 5 H 0.094167 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 43.5534 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= -8.7037 YY= -8.7037 ZZ= -8.7037 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= 1.2407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.2509 YYYY= -21.2509 ZZZZ= -21.2509 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.1739 XXZZ= -6.1739 YYZZ= -6.1739 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.126505751922D+01 E-N=-1.149077492730D+02 KE= 3.926402491685D+01 Symmetry A KE= 3.421685487834D+01 Symmetry B1 KE= 1.682390012834D+00 Symmetry B2 KE= 1.682390012834D+00 Symmetry B3 KE= 1.682390012834D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.244756 15.896866 2 (A1)--O -0.635026 1.211562 3 (T2)--O -0.356787 0.841195 4 (T2)--O -0.356787 0.841195 5 (T2)--O -0.356787 0.841195 6 (A1)--V 0.051879 1.139035 7 (T2)--V 0.111128 0.979453 8 (T2)--V 0.111128 0.979453 9 (T2)--V 0.111128 0.979453 10 (T2)--V 0.576577 1.826104 11 (T2)--V 0.576577 1.826104 12 (T2)--V 0.576577 1.826104 13 (A1)--V 0.738409 2.146675 14 (T2)--V 0.791191 2.100549 15 (T2)--V 0.791191 2.100549 16 (T2)--V 0.791191 2.100549 17 (A1)--V 1.027633 1.909978 18 (E)--V 1.429952 2.386063 19 (E)--V 1.429952 2.386063 20 (T2)--V 1.775344 2.860161 21 (T2)--V 1.775344 2.860161 22 (T2)--V 1.775344 2.860161 23 (T1)--V 2.016703 2.762356 24 (T1)--V 2.016703 2.762356 25 (T1)--V 2.016703 2.762356 26 (T2)--V 2.383455 3.154131 27 (T2)--V 2.383455 3.154131 28 (T2)--V 2.383455 3.154131 29 (E)--V 2.502311 3.426792 30 (E)--V 2.502311 3.426792 31 (A1)--V 2.622863 4.013765 32 (T2)--V 3.094203 4.265931 33 (T2)--V 3.094203 4.265931 34 (T2)--V 3.094203 4.265931 35 (A1)--V 4.279930 9.693033 Total kinetic energy from orbitals= 3.926402491685D+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 Optimisation 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) 1.99972 -10.16227 2 C 1 S Val( 2S) 1.33221 -0.41172 3 C 1 S Ryd( 3S) 0.00000 1.19138 4 C 1 S Ryd( 4S) 0.00000 3.99451 5 C 1 px Val( 2p) 1.20438 -0.12817 6 C 1 px Ryd( 3p) 0.00000 0.59986 7 C 1 py Val( 2p) 1.20438 -0.12817 8 C 1 py Ryd( 3p) 0.00000 0.59986 9 C 1 pz Val( 2p) 1.20438 -0.12817 10 C 1 pz Ryd( 3p) 0.00000 0.59986 11 C 1 dxy Ryd( 3d) 0.00090 2.22454 12 C 1 dxz Ryd( 3d) 0.00090 2.22454 13 C 1 dyz Ryd( 3d) 0.00090 2.22454 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.80912 15 C 1 dz2 Ryd( 3d) 0.00000 1.80912 16 H 2 S Val( 1S) 0.76217 -0.03490 17 H 2 S Ryd( 2S) 0.00032 0.70907 18 H 2 px Ryd( 2p) 0.00019 2.32212 19 H 2 py Ryd( 2p) 0.00019 2.32212 20 H 2 pz Ryd( 2p) 0.00019 2.32212 21 H 3 S Val( 1S) 0.76217 -0.03490 22 H 3 S Ryd( 2S) 0.00032 0.70907 23 H 3 px Ryd( 2p) 0.00019 2.32212 24 H 3 py Ryd( 2p) 0.00019 2.32212 25 H 3 pz Ryd( 2p) 0.00019 2.32212 26 H 4 S Val( 1S) 0.76217 -0.03490 27 H 4 S Ryd( 2S) 0.00032 0.70907 28 H 4 px Ryd( 2p) 0.00019 2.32212 29 H 4 py Ryd( 2p) 0.00019 2.32212 30 H 4 pz Ryd( 2p) 0.00019 2.32212 31 H 5 S Val( 1S) 0.76217 -0.03490 32 H 5 S Ryd( 2S) 0.00032 0.70907 33 H 5 px Ryd( 2p) 0.00019 2.32212 34 H 5 py Ryd( 2p) 0.00019 2.32212 35 H 5 pz Ryd( 2p) 0.00019 2.32212 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 -0.94778 1.99972 4.94536 0.00269 6.94778 H 2 0.23694 0.00000 0.76217 0.00089 0.76306 H 3 0.23694 0.00000 0.76217 0.00089 0.76306 H 4 0.23694 0.00000 0.76217 0.00089 0.76306 H 5 0.23694 0.00000 0.76217 0.00089 0.76306 ======================================================================= * Total * 0.00000 1.99972 7.99405 0.00623 10.00000 Natural Population -------------------------------------------------------- Core 1.99972 ( 99.9859% of 2) Valence 7.99405 ( 99.9256% of 8) Natural Minimal Basis 9.99377 ( 99.9377% of 10) Natural Rydberg Basis 0.00623 ( 0.0623% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.33)2p( 3.61) H 2 1S( 0.76) H 3 1S( 0.76) H 4 1S( 0.76) H 5 1S( 0.76) 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 9.99168 0.00832 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99972 ( 99.986% of 2) Valence Lewis 7.99196 ( 99.899% of 8) ================== ============================ Total Lewis 9.99168 ( 99.917% of 10) ----------------------------------------------------- Valence non-Lewis 0.00655 ( 0.066% of 10) Rydberg non-Lewis 0.00177 ( 0.018% of 10) ================== ============================ Total non-Lewis 0.00832 ( 0.083% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99799) BD ( 1) C 1 - H 2 ( 61.88%) 0.7866* C 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0136 0.0136 0.0136 0.0000 0.0000 ( 38.12%) 0.6174* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0014 -0.0140 -0.0140 -0.0140 2. (1.99799) BD ( 1) C 1 - H 3 ( 61.88%) 0.7866* C 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0136 -0.0136 -0.0136 0.0000 0.0000 ( 38.12%) 0.6174* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0014 0.0140 0.0140 -0.0140 3. (1.99799) BD ( 1) C 1 - H 4 ( 61.88%) 0.7866* C 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0136 0.0136 -0.0136 0.0000 0.0000 ( 38.12%) 0.6174* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0014 0.0140 -0.0140 0.0140 4. (1.99799) BD ( 1) C 1 - H 5 ( 61.88%) 0.7866* C 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0136 -0.0136 0.0136 0.0000 0.0000 ( 38.12%) 0.6174* H 5 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0014 -0.0140 0.0140 0.0140 5. (1.99972) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 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( 0.07%)d99.99( 99.93%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 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. (0.00033) RY*( 1) H 2 s( 98.23%)p 0.02( 1.77%) -0.0046 0.9911 -0.0767 -0.0767 -0.0767 17. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00006) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 1.82%)p53.81( 98.18%) 20. (0.00033) RY*( 1) H 3 s( 98.23%)p 0.02( 1.77%) -0.0046 0.9911 0.0767 0.0767 -0.0767 21. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00006) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 1.82%)p53.81( 98.18%) 24. (0.00033) RY*( 1) H 4 s( 98.23%)p 0.02( 1.77%) -0.0046 0.9911 0.0767 -0.0767 0.0767 25. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 1.82%)p53.81( 98.18%) 28. (0.00033) RY*( 1) H 5 s( 98.23%)p 0.02( 1.77%) -0.0046 0.9911 -0.0767 0.0767 0.0767 29. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00006) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 5 s( 1.82%)p53.81( 98.18%) 32. (0.00164) BD*( 1) C 1 - H 2 ( 38.12%) 0.6174* C 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0136 -0.0136 -0.0136 0.0000 0.0000 ( 61.88%) -0.7866* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0014 0.0140 0.0140 0.0140 33. (0.00164) BD*( 1) C 1 - H 3 ( 38.12%) 0.6174* C 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0136 0.0136 0.0136 0.0000 0.0000 ( 61.88%) -0.7866* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0014 -0.0140 -0.0140 0.0140 34. (0.00164) BD*( 1) C 1 - H 4 ( 38.12%) 0.6174* C 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0136 -0.0136 0.0136 0.0000 0.0000 ( 61.88%) -0.7866* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0014 -0.0140 0.0140 -0.0140 35. (0.00164) BD*( 1) C 1 - H 5 ( 38.12%) 0.6174* C 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0136 0.0136 -0.0136 0.0000 0.0000 ( 61.88%) -0.7866* H 5 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0014 0.0140 -0.0140 -0.0140 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 1.99799 -0.44592 2. BD ( 1) C 1 - H 3 1.99799 -0.44592 3. BD ( 1) C 1 - H 4 1.99799 -0.44592 4. BD ( 1) C 1 - H 5 1.99799 -0.44592 5. CR ( 1) C 1 1.99972 -10.16206 6. RY*( 1) C 1 0.00000 1.19138 7. RY*( 2) C 1 0.00000 3.99451 8. RY*( 3) C 1 0.00000 0.59986 9. RY*( 4) C 1 0.00000 0.59986 10. RY*( 5) C 1 0.00000 0.59986 11. RY*( 6) C 1 0.00000 2.22088 12. RY*( 7) C 1 0.00000 2.22088 13. RY*( 8) C 1 0.00000 2.22088 14. RY*( 9) C 1 0.00000 1.80912 15. RY*( 10) C 1 0.00000 1.80912 16. RY*( 1) H 2 0.00033 0.74702 17. RY*( 2) H 2 0.00006 2.16011 18. RY*( 3) H 2 0.00006 2.16011 19. RY*( 4) H 2 0.00000 2.60519 20. RY*( 1) H 3 0.00033 0.74702 21. RY*( 2) H 3 0.00006 2.16011 22. RY*( 3) H 3 0.00006 2.16011 23. RY*( 4) H 3 0.00000 2.60519 24. RY*( 1) H 4 0.00033 0.74702 25. RY*( 2) H 4 0.00006 2.16011 26. RY*( 3) H 4 0.00006 2.16011 27. RY*( 4) H 4 0.00000 2.60519 28. RY*( 1) H 5 0.00033 0.74702 29. RY*( 2) H 5 0.00006 2.16011 30. RY*( 3) H 5 0.00006 2.16011 31. RY*( 4) H 5 0.00000 2.60519 32. BD*( 1) C 1 - H 2 0.00164 0.21764 33. BD*( 1) C 1 - H 3 0.00164 0.21764 34. BD*( 1) C 1 - H 4 0.00164 0.21764 35. BD*( 1) C 1 - H 5 0.00164 0.21764 ------------------------------- Total Lewis 9.99168 ( 99.9168%) Valence non-Lewis 0.00655 ( 0.0655%) Rydberg non-Lewis 0.00177 ( 0.0177%) ------------------------------- 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 0.000000000 -0.080438818 3 1 0.000000000 0.075838445 0.026812939 4 1 0.065678020 -0.037919222 0.026812939 5 1 -0.065678020 -0.037919223 0.026812940 ------------------------------------------------------------------- Cartesian Forces: Max 0.080438818 RMS 0.041538427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080438818 RMS 0.042996357 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 0.18600 R2 0.00000 0.18600 R3 0.00000 0.00000 0.18600 R4 0.00000 0.00000 0.00000 0.18600 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.18600 0.18600 0.18600 0.18600 RFO step: Lambda=-9.28241143D-02 EMin= 5.08230769D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.08017837 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.82D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.08044 0.00000 -0.15000 -0.15000 2.30664 R2 2.45664 -0.08044 0.00000 -0.15000 -0.15000 2.30664 R3 2.45664 -0.08044 0.00000 -0.15000 -0.15000 2.30664 R4 2.45664 -0.08044 0.00000 -0.15000 -0.15000 2.30664 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 0.080439 0.000450 NO RMS Force 0.042996 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-3.989329D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.220623 3 1 0 0.000000 -1.150815 -0.406874 4 1 0 -0.996635 0.575407 -0.406874 5 1 0 0.996635 0.575407 -0.406874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.220623 0.000000 3 H 1.220623 1.993270 0.000000 4 H 1.220623 1.993270 1.993270 0.000000 5 H 1.220623 1.993270 1.993270 1.993270 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 0.704727 0.704727 0.704727 3 1 0 -0.704727 -0.704727 0.704727 4 1 0 -0.704727 0.704727 -0.704727 5 1 0 0.704727 -0.704727 -0.704727 --------------------------------------------------------------------- Rotational constants (GHZ): 126.2117997 126.2117997 126.2117997 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 11.9976190743 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= 3.32D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dw3015\Desktop\1styearlab\DWong_PhyCom_CH4_Opt.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) = -40.4906726539 A.U. after 8 cycles NFock= 8 Conv=0.93D-09 -V/T= 2.0246 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.060969786 3 1 0.000000000 0.057482865 0.020323262 4 1 0.049781622 -0.028741433 0.020323262 5 1 -0.049781622 -0.028741433 0.020323262 ------------------------------------------------------------------- Cartesian Forces: Max 0.060969786 RMS 0.031484662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060969786 RMS 0.032589721 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.29D-02 DEPred=-3.99D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.17195 R2 -0.01405 0.17195 R3 -0.01405 -0.01405 0.17195 R4 -0.01405 -0.01405 -0.01405 0.17195 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.506 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.68697. Iteration 1 RMS(Cart)= 0.10690450 RMS(Int)= 0.02835368 Iteration 2 RMS(Cart)= 0.02835368 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.51D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30664 -0.06097 -0.25304 0.00000 -0.25304 2.05360 R2 2.30664 -0.06097 -0.25304 0.00000 -0.25304 2.05360 R3 2.30664 -0.06097 -0.25304 0.00000 -0.25304 2.05360 R4 2.30664 -0.06097 -0.25304 0.00000 -0.25304 2.05360 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 0.060970 0.000450 NO RMS Force 0.032590 0.000300 NO Maximum Displacement 0.253045 0.001800 NO RMS Displacement 0.135258 0.001200 NO Predicted change in Energy=-4.509056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.086718 3 1 0 0.000000 -1.024567 -0.362239 4 1 0 -0.887301 0.512284 -0.362239 5 1 0 0.887301 0.512284 -0.362239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086718 0.000000 3 H 1.086718 1.774603 0.000000 4 H 1.086718 1.774603 1.774603 0.000000 5 H 1.086718 1.774603 1.774603 1.774603 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 0.627417 0.627417 0.627417 3 1 0 -0.627417 -0.627417 0.627417 4 1 0 -0.627417 0.627417 -0.627417 5 1 0 0.627417 -0.627417 -0.627417 --------------------------------------------------------------------- Rotational constants (GHZ): 159.2317857 159.2317857 159.2317857 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 13.4759680268 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= 2.29D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dw3015\Desktop\1styearlab\DWong_PhyCom_CH4_Opt.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) = -40.5239460787 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.003502926 3 1 0.000000000 -0.003302590 -0.001167642 4 1 -0.002860127 0.001651295 -0.001167642 5 1 0.002860127 0.001651295 -0.001167642 ------------------------------------------------------------------- Cartesian Forces: Max 0.003502926 RMS 0.001808903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003502926 RMS 0.001872393 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.20320 R2 0.01720 0.20320 R3 0.01720 0.01720 0.20320 R4 0.01720 0.01720 0.01720 0.20320 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.18600 0.18600 0.18600 0.25479 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of -0.03902. Iteration 1 RMS(Cart)= 0.00527780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.85D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05360 0.00350 0.00987 0.00000 0.00987 2.06347 R2 2.05360 0.00350 0.00987 0.00000 0.00987 2.06347 R3 2.05360 0.00350 0.00987 0.00000 0.00987 2.06347 R4 2.05360 0.00350 0.00987 0.00000 0.00987 2.06347 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 0.003503 0.000450 NO RMS Force 0.001872 0.000300 NO Maximum Displacement 0.009874 0.001800 NO RMS Displacement 0.005278 0.001200 NO Predicted change in Energy=-8.866953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.091943 3 1 0 0.000000 -1.029494 -0.363981 4 1 0 -0.891568 0.514747 -0.363981 5 1 0 0.891568 0.514747 -0.363981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091943 0.000000 3 H 1.091943 1.783135 0.000000 4 H 1.091943 1.783135 1.783135 0.000000 5 H 1.091943 1.783135 1.783135 1.783135 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 0.630433 0.630433 0.630433 3 1 0 -0.630433 -0.630433 0.630433 4 1 0 -0.630433 0.630433 -0.630433 5 1 0 0.630433 -0.630433 -0.630433 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7115610 157.7115610 157.7115610 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 13.4114845719 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 2.33D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dw3015\Desktop\1styearlab\DWong_PhyCom_CH4_Opt.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) 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) = -40.5240140479 A.U. after 6 cycles NFock= 6 Conv=0.83D-09 -V/T= 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.000043906 3 1 0.000000000 0.000041395 0.000014635 4 1 0.000035849 -0.000020698 0.000014635 5 1 -0.000035849 -0.000020698 0.000014635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043906 RMS 0.000022673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043906 RMS 0.000023469 Search for a local minimum. Step number 4 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 2 3 4 DE= -6.80D-05 DEPred=-8.87D-05 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 8.4853D-01 5.9243D-02 Trust test= 7.67D-01 RLast= 1.97D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.22930 R2 0.04330 0.22930 R3 0.04330 0.04330 0.22930 R4 0.04330 0.04330 0.04330 0.22930 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.18600 0.18600 0.18600 0.35921 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of -0.01256. Iteration 1 RMS(Cart)= 0.00006628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.42D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06347 -0.00004 -0.00012 0.00000 -0.00012 2.06335 R2 2.06347 -0.00004 -0.00012 0.00000 -0.00012 2.06335 R3 2.06347 -0.00004 -0.00012 0.00000 -0.00012 2.06335 R4 2.06347 -0.00004 -0.00012 0.00000 -0.00012 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 0.000044 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.073093D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.091943 3 1 0 0.000000 -1.029494 -0.363981 4 1 0 -0.891568 0.514747 -0.363981 5 1 0 0.891568 0.514747 -0.363981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091943 0.000000 3 H 1.091943 1.783135 0.000000 4 H 1.091943 1.783135 1.783135 0.000000 5 H 1.091943 1.783135 1.783135 1.783135 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 0.630433 0.630433 0.630433 3 1 0 -0.630433 -0.630433 0.630433 4 1 0 -0.630433 0.630433 -0.630433 5 1 0 0.630433 -0.630433 -0.630433 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7115610 157.7115610 157.7115610 ********************************************************************** 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 -- -10.16706 -0.69042 -0.38831 -0.38831 -0.38831 Alpha virt. eigenvalues -- 0.11824 0.17678 0.17678 0.17678 0.52914 Alpha virt. eigenvalues -- 0.52914 0.52914 0.87439 0.87439 0.87439 Alpha virt. eigenvalues -- 0.92242 1.10031 1.36342 1.36342 2.04816 Alpha virt. eigenvalues -- 2.04816 2.04816 2.05178 2.05178 2.05178 Alpha virt. eigenvalues -- 2.62990 2.62990 2.62990 2.91134 2.91134 Alpha virt. eigenvalues -- 3.11539 3.42045 3.42045 3.42045 4.42255 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.16706 -0.69042 -0.38831 -0.38831 -0.38831 1 1 C 1S 0.99284 -0.19945 0.00000 0.00000 0.00000 2 2S 0.04955 0.38672 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.44277 4 2PY 0.00000 0.00000 0.00000 0.44277 0.00000 5 2PZ 0.00000 0.00000 0.44277 0.00000 0.00000 6 3S -0.01454 0.34426 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.20022 8 3PY 0.00000 0.00000 0.00000 0.20022 0.00000 9 3PZ 0.00000 0.00000 0.20022 0.00000 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 0.02285 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.02285 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02285 16 2 H 1S -0.00022 0.13785 0.17016 0.17016 0.17016 17 2S 0.00255 0.04545 0.15104 0.15104 0.15104 18 3PX 0.00010 -0.00758 -0.00523 -0.00523 0.00325 19 3PY 0.00010 -0.00758 -0.00523 0.00325 -0.00523 20 3PZ 0.00010 -0.00758 0.00325 -0.00523 -0.00523 21 3 H 1S -0.00022 0.13785 0.17016 -0.17016 -0.17016 22 2S 0.00255 0.04545 0.15104 -0.15104 -0.15104 23 3PX -0.00010 0.00758 0.00523 -0.00523 0.00325 24 3PY -0.00010 0.00758 0.00523 0.00325 -0.00523 25 3PZ 0.00010 -0.00758 0.00325 0.00523 0.00523 26 4 H 1S -0.00022 0.13785 -0.17016 0.17016 -0.17016 27 2S 0.00255 0.04545 -0.15104 0.15104 -0.15104 28 3PX -0.00010 0.00758 -0.00523 0.00523 0.00325 29 3PY 0.00010 -0.00758 0.00523 0.00325 0.00523 30 3PZ -0.00010 0.00758 0.00325 0.00523 -0.00523 31 5 H 1S -0.00022 0.13785 -0.17016 -0.17016 0.17016 32 2S 0.00255 0.04545 -0.15104 -0.15104 0.15104 33 3PX 0.00010 -0.00758 0.00523 0.00523 0.00325 34 3PY -0.00010 0.00758 -0.00523 0.00325 0.00523 35 3PZ -0.00010 0.00758 0.00325 -0.00523 0.00523 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.11824 0.17678 0.17678 0.17678 0.52914 1 1 C 1S -0.16321 0.00000 0.00000 0.00000 0.00000 2 2S 0.19764 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.38121 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.38121 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.38121 -0.74584 6 3S 2.60849 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.34481 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.34481 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 1.34481 1.45074 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 0.00000 0.00000 -0.02014 -0.07582 14 4XZ 0.00000 0.00000 -0.02014 0.00000 0.00000 15 4YZ 0.00000 -0.02014 0.00000 0.00000 0.00000 16 2 H 1S -0.01779 -0.07279 -0.07279 -0.07279 -0.28551 17 2S -0.99076 -1.07461 -1.07461 -1.07461 -0.14318 18 3PX -0.00300 0.00648 -0.00505 -0.00505 0.00765 19 3PY -0.00300 -0.00505 0.00648 -0.00505 0.00765 20 3PZ -0.00300 -0.00505 -0.00505 0.00648 0.02775 21 3 H 1S -0.01779 0.07279 0.07279 -0.07279 -0.28551 22 2S -0.99076 1.07461 1.07461 -1.07461 -0.14318 23 3PX 0.00300 0.00648 -0.00505 0.00505 -0.00765 24 3PY 0.00300 -0.00505 0.00648 0.00505 -0.00765 25 3PZ -0.00300 0.00505 0.00505 0.00648 0.02775 26 4 H 1S -0.01779 0.07279 -0.07279 0.07279 0.28551 27 2S -0.99076 1.07461 -1.07461 1.07461 0.14318 28 3PX 0.00300 0.00648 0.00505 -0.00505 0.00765 29 3PY -0.00300 0.00505 0.00648 0.00505 -0.00765 30 3PZ 0.00300 -0.00505 0.00505 0.00648 0.02775 31 5 H 1S -0.01779 -0.07279 0.07279 0.07279 0.28551 32 2S -0.99076 -1.07461 1.07461 1.07461 0.14318 33 3PX -0.00300 0.00648 0.00505 0.00505 -0.00765 34 3PY 0.00300 0.00505 0.00648 -0.00505 0.00765 35 3PZ 0.00300 0.00505 -0.00505 0.00648 0.02775 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.52914 0.52914 0.87439 0.87439 0.87439 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 -0.74584 0.00000 0.00000 0.00000 -0.76719 4 2PY 0.00000 -0.74584 0.00000 -0.76719 0.00000 5 2PZ 0.00000 0.00000 -0.76719 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 1.45074 0.00000 0.00000 0.00000 1.31259 8 3PY 0.00000 1.45074 0.00000 1.31259 0.00000 9 3PZ 0.00000 0.00000 1.31259 0.00000 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 0.24694 0.00000 0.00000 14 4XZ 0.00000 -0.07582 0.00000 0.24694 0.00000 15 4YZ -0.07582 0.00000 0.00000 0.00000 0.24694 16 2 H 1S -0.28551 -0.28551 0.49011 0.49011 0.49011 17 2S -0.14318 -0.14318 -1.04293 -1.04293 -1.04293 18 3PX 0.02775 0.00765 0.05278 0.05278 0.00185 19 3PY 0.00765 0.02775 0.05278 0.00185 0.05278 20 3PZ 0.00765 0.00765 0.00185 0.05278 0.05278 21 3 H 1S 0.28551 0.28551 0.49011 -0.49011 -0.49011 22 2S 0.14318 0.14318 -1.04293 1.04293 1.04293 23 3PX 0.02775 0.00765 -0.05278 0.05278 0.00185 24 3PY 0.00765 0.02775 -0.05278 0.00185 0.05278 25 3PZ -0.00765 -0.00765 0.00185 -0.05278 -0.05278 26 4 H 1S 0.28551 -0.28551 -0.49011 0.49011 -0.49011 27 2S 0.14318 -0.14318 1.04293 -1.04293 1.04293 28 3PX 0.02775 -0.00765 0.05278 -0.05278 0.00185 29 3PY -0.00765 0.02775 -0.05278 0.00185 -0.05278 30 3PZ 0.00765 -0.00765 0.00185 -0.05278 0.05278 31 5 H 1S -0.28551 0.28551 -0.49011 -0.49011 0.49011 32 2S -0.14318 0.14318 1.04293 1.04293 -1.04293 33 3PX 0.02775 -0.00765 -0.05278 -0.05278 0.00185 34 3PY -0.00765 0.02775 0.05278 0.00185 -0.05278 35 3PZ -0.00765 0.00765 0.00185 0.05278 -0.05278 16 17 18 19 20 (A1)--V (A1)--V (E)--V (E)--V (T1)--V Eigenvalues -- 0.92242 1.10031 1.36342 1.36342 2.04816 1 1 C 1S 0.09703 -0.10307 0.00000 0.00000 0.00000 2 2S -0.86811 -2.03100 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 1.36387 5.43603 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 0.03222 -0.10463 -0.09570 0.66134 0.00000 11 4YY 0.03222 -0.10463 -0.52489 -0.41355 0.00000 12 4ZZ 0.03222 -0.10463 0.62059 -0.24779 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 0.60946 -0.31712 0.00000 0.00000 0.00000 17 2S -0.60273 -1.02382 0.00000 0.00000 0.00000 18 3PX 0.04668 0.00741 -0.02875 0.19867 0.00000 19 3PY 0.04668 0.00741 -0.15768 -0.12423 0.35606 20 3PZ 0.04668 0.00741 0.18643 -0.07444 -0.35606 21 3 H 1S 0.60946 -0.31712 0.00000 0.00000 0.00000 22 2S -0.60273 -1.02382 0.00000 0.00000 0.00000 23 3PX -0.04668 -0.00741 0.02875 -0.19867 0.00000 24 3PY -0.04668 -0.00741 0.15768 0.12423 0.35606 25 3PZ 0.04668 0.00741 0.18643 -0.07444 0.35606 26 4 H 1S 0.60946 -0.31712 0.00000 0.00000 0.00000 27 2S -0.60273 -1.02382 0.00000 0.00000 0.00000 28 3PX -0.04668 -0.00741 0.02875 -0.19867 0.00000 29 3PY 0.04668 0.00741 -0.15768 -0.12423 -0.35606 30 3PZ -0.04668 -0.00741 -0.18643 0.07444 -0.35606 31 5 H 1S 0.60946 -0.31712 0.00000 0.00000 0.00000 32 2S -0.60273 -1.02382 0.00000 0.00000 0.00000 33 3PX 0.04668 0.00741 -0.02875 0.19867 0.00000 34 3PY -0.04668 -0.00741 0.15768 0.12423 -0.35606 35 3PZ -0.04668 -0.00741 -0.18643 0.07444 0.35606 21 22 23 24 25 (T1)--V (T1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 2.04816 2.04816 2.05178 2.05178 2.05178 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 -0.11016 4 2PY 0.00000 0.00000 -0.11016 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.11016 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.57854 8 3PY 0.00000 0.00000 0.57854 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.57854 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 0.68171 0.00000 14 4XZ 0.00000 0.00000 0.68171 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.68171 16 2 H 1S 0.00000 0.00000 -0.35437 -0.35437 -0.35437 17 2S 0.00000 0.00000 0.03941 0.03941 0.03941 18 3PX 0.35606 0.35606 -0.03744 -0.03744 -0.28393 19 3PY -0.35606 0.00000 -0.28393 -0.03744 -0.03744 20 3PZ 0.00000 -0.35606 -0.03744 -0.28393 -0.03744 21 3 H 1S 0.00000 0.00000 0.35437 -0.35437 0.35437 22 2S 0.00000 0.00000 -0.03941 0.03941 -0.03941 23 3PX -0.35606 0.35606 -0.03744 0.03744 -0.28393 24 3PY 0.35606 0.00000 -0.28393 0.03744 -0.03744 25 3PZ 0.00000 0.35606 0.03744 -0.28393 0.03744 26 4 H 1S 0.00000 0.00000 -0.35437 0.35437 0.35437 27 2S 0.00000 0.00000 0.03941 -0.03941 -0.03941 28 3PX 0.35606 -0.35606 0.03744 -0.03744 -0.28393 29 3PY 0.35606 0.00000 -0.28393 0.03744 0.03744 30 3PZ 0.00000 0.35606 0.03744 -0.28393 -0.03744 31 5 H 1S 0.00000 0.00000 0.35437 0.35437 -0.35437 32 2S 0.00000 0.00000 -0.03941 -0.03941 0.03941 33 3PX -0.35606 -0.35606 0.03744 0.03744 -0.28393 34 3PY -0.35606 0.00000 -0.28393 -0.03744 0.03744 35 3PZ 0.00000 -0.35606 -0.03744 -0.28393 0.03744 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.62990 2.62990 2.62990 2.91134 2.91134 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 0.16386 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.16386 0.00000 0.00000 5 2PZ 0.00000 0.16386 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.66075 0.00000 0.00000 0.00000 0.00000 8 3PY 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-0.27657 -0.22014 -0.35007 29 3PY -0.27657 -0.27657 -0.37358 0.19311 -0.36568 30 3PZ 0.27657 -0.37358 -0.27657 0.41324 -0.01561 31 5 H 1S 0.03224 -0.03224 -0.03224 0.00000 0.00000 32 2S -0.30858 0.30858 0.30858 0.00000 0.00000 33 3PX -0.37358 -0.27657 -0.27657 0.22014 0.35007 34 3PY -0.27657 0.27657 -0.37358 -0.19311 0.36568 35 3PZ -0.27657 -0.37358 0.27657 0.41324 -0.01561 31 32 33 34 35 (A1)--V (T2)--V (T2)--V (T2)--V (A1)--V Eigenvalues -- 3.11539 3.42045 3.42045 3.42045 4.42255 1 1 C 1S -0.13949 0.00000 0.00000 0.00000 -0.47648 2 2S 0.94716 0.00000 0.00000 0.00000 2.82450 3 2PX 0.00000 0.91694 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.91694 0.00000 5 2PZ 0.00000 0.00000 0.91694 0.00000 0.00000 6 3S 1.19978 0.00000 0.00000 0.00000 2.10464 7 3PX 0.00000 0.53754 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.53754 0.00000 9 3PZ 0.00000 0.00000 0.53754 0.00000 0.00000 10 4XX -0.07572 0.00000 0.00000 0.00000 -2.04570 11 4YY -0.07572 0.00000 0.00000 0.00000 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-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 0.21174 22 2S 0.10976 0.14102 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 0.21174 27 2S 0.10976 0.14102 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 0.21174 32 2S 0.10976 0.14102 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 0.70939 4 2PY 0.70939 5 2PZ 0.70939 6 3S 0.64703 7 3PX 0.34568 8 3PY 0.34568 9 3PZ 0.34568 10 4XX -0.01441 11 4YY -0.01441 12 4ZZ -0.01441 13 4XY 0.00837 14 4XZ 0.00837 15 4YZ 0.00837 16 2 H 1S 0.52593 17 2S 0.34453 18 3PX 0.00398 19 3PY 0.00398 20 3PZ 0.00398 21 3 H 1S 0.52593 22 2S 0.34453 23 3PX 0.00398 24 3PY 0.00398 25 3PZ 0.00398 26 4 H 1S 0.52593 27 2S 0.34453 28 3PX 0.00398 29 3PY 0.00398 30 3PZ 0.00398 31 5 H 1S 0.52593 32 2S 0.34453 33 3PX 0.00398 34 3PY 0.00398 35 3PZ 0.00398 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.898926 0.392880 0.392880 0.392880 0.392880 2 H 0.392880 0.573026 -0.027839 -0.027839 -0.027839 3 H 0.392880 -0.027839 0.573026 -0.027839 -0.027839 4 H 0.392880 -0.027839 -0.027839 0.573026 -0.027839 5 H 0.392880 -0.027839 -0.027839 -0.027839 0.573026 Mulliken charges: 1 1 C -0.470447 2 H 0.117612 3 H 0.117612 4 H 0.117612 5 H 0.117612 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4234 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= -8.2458 YY= -8.2458 ZZ= -8.2458 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= 0.6579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8468 YYYY= -15.8468 ZZZZ= -15.8468 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8277 XXZZ= -4.8277 YYZZ= -4.8277 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341148457188D+01 E-N=-1.198819722849D+02 KE= 4.007861185292D+01 Symmetry A KE= 3.431221016443D+01 Symmetry B1 KE= 1.922133896164D+00 Symmetry B2 KE= 1.922133896164D+00 Symmetry B3 KE= 1.922133896164D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.167061 15.881314 2 (A1)--O -0.690416 1.274791 3 (T2)--O -0.388314 0.961067 4 (T2)--O -0.388314 0.961067 5 (T2)--O -0.388314 0.961067 6 (A1)--V 0.118245 0.970901 7 (T2)--V 0.176779 0.844393 8 (T2)--V 0.176779 0.844393 9 (T2)--V 0.176779 0.844393 10 (T2)--V 0.529142 1.563951 11 (T2)--V 0.529142 1.563951 12 (T2)--V 0.529142 1.563951 13 (T2)--V 0.874390 2.434485 14 (T2)--V 0.874390 2.434485 15 (T2)--V 0.874390 2.434485 16 (A1)--V 0.922417 2.687467 17 (A1)--V 1.100315 1.880047 18 (E)--V 1.363417 2.345924 19 (E)--V 1.363417 2.345924 20 (T1)--V 2.048158 2.834421 21 (T1)--V 2.048158 2.834421 22 (T1)--V 2.048158 2.834421 23 (T2)--V 2.051779 3.140629 24 (T2)--V 2.051779 3.140629 25 (T2)--V 2.051779 3.140629 26 (T2)--V 2.629901 3.516453 27 (T2)--V 2.629901 3.516453 28 (T2)--V 2.629901 3.516453 29 (E)--V 2.911337 3.895790 30 (E)--V 2.911337 3.895790 31 (A1)--V 3.115395 4.750414 32 (T2)--V 3.420447 5.072379 33 (T2)--V 3.420447 5.072379 34 (T2)--V 3.420447 5.072379 35 (A1)--V 4.422545 9.864831 Total kinetic energy from orbitals= 4.007861185292D+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 Optimisation 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 -10.04521 2 C 1 S Val( 2S) 1.17973 -0.27514 3 C 1 S Ryd( 3S) 0.00000 1.11103 4 C 1 S Ryd( 4S) 0.00000 4.30434 5 C 1 px Val( 2p) 1.24959 -0.07585 6 C 1 px Ryd( 3p) 0.00000 0.56253 7 C 1 py Val( 2p) 1.24959 -0.07585 8 C 1 py Ryd( 3p) 0.00000 0.56253 9 C 1 pz Val( 2p) 1.24959 -0.07585 10 C 1 pz Ryd( 3p) 0.00000 0.56253 11 C 1 dxy Ryd( 3d) 0.00079 2.54556 12 C 1 dxz Ryd( 3d) 0.00079 2.54556 13 C 1 dyz Ryd( 3d) 0.00079 2.54556 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.00285 15 C 1 dz2 Ryd( 3d) 0.00000 2.00285 16 H 2 S Val( 1S) 0.76654 0.09051 17 H 2 S Ryd( 2S) 0.00035 0.63996 18 H 2 px Ryd( 2p) 0.00016 2.52321 19 H 2 py Ryd( 2p) 0.00016 2.52321 20 H 2 pz Ryd( 2p) 0.00016 2.52321 21 H 3 S Val( 1S) 0.76654 0.09051 22 H 3 S Ryd( 2S) 0.00035 0.63996 23 H 3 px Ryd( 2p) 0.00016 2.52321 24 H 3 py Ryd( 2p) 0.00016 2.52321 25 H 3 pz Ryd( 2p) 0.00016 2.52321 26 H 4 S Val( 1S) 0.76654 0.09051 27 H 4 S Ryd( 2S) 0.00035 0.63996 28 H 4 px Ryd( 2p) 0.00016 2.52321 29 H 4 py Ryd( 2p) 0.00016 2.52321 30 H 4 pz Ryd( 2p) 0.00016 2.52321 31 H 5 S Val( 1S) 0.76654 0.09051 32 H 5 S Ryd( 2S) 0.00035 0.63996 33 H 5 px Ryd( 2p) 0.00016 2.52321 34 H 5 py Ryd( 2p) 0.00016 2.52321 35 H 5 pz Ryd( 2p) 0.00016 2.52321 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.93047 1.99962 4.92848 0.00237 6.93047 H 2 0.23262 0.00000 0.76654 0.00084 0.76738 H 3 0.23262 0.00000 0.76654 0.00084 0.76738 H 4 0.23262 0.00000 0.76654 0.00084 0.76738 H 5 0.23262 0.00000 0.76654 0.00084 0.76738 ======================================================================= * 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 9.99602 0.00398 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 7.99640 ( 99.955% of 8) ================== ============================ Total Lewis 9.99602 ( 99.960% of 10) ----------------------------------------------------- Valence non-Lewis 0.00195 ( 0.019% of 10) Rydberg non-Lewis 0.00203 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00398 ( 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 -0.49320 2. BD ( 1) C 1 - H 3 1.99910 -0.49320 3. BD ( 1) C 1 - H 4 1.99910 -0.49320 4. BD ( 1) C 1 - H 5 1.99910 -0.49320 5. CR ( 1) C 1 1.99962 -10.04492 6. RY*( 1) C 1 0.00000 1.11103 7. RY*( 2) C 1 0.00000 4.30434 8. RY*( 3) C 1 0.00000 0.56253 9. RY*( 4) C 1 0.00000 0.56253 10. RY*( 5) C 1 0.00000 0.56253 11. RY*( 6) C 1 0.00000 2.53965 12. RY*( 7) C 1 0.00000 2.53965 13. RY*( 8) C 1 0.00000 2.53965 14. RY*( 9) C 1 0.00000 2.00285 15. RY*( 10) C 1 0.00000 2.00285 16. RY*( 1) H 2 0.00035 0.66841 17. RY*( 2) H 2 0.00008 2.27550 18. RY*( 3) H 2 0.00008 2.27550 19. RY*( 4) H 2 0.00000 2.98640 20. RY*( 1) H 3 0.00035 0.66841 21. RY*( 2) H 3 0.00008 2.27550 22. RY*( 3) H 3 0.00008 2.27550 23. RY*( 4) H 3 0.00000 2.98640 24. RY*( 1) H 4 0.00035 0.66841 25. RY*( 2) H 4 0.00008 2.27550 26. RY*( 3) H 4 0.00008 2.27550 27. RY*( 4) H 4 0.00000 2.98640 28. RY*( 1) H 5 0.00035 0.66841 29. RY*( 2) H 5 0.00008 2.27550 30. RY*( 3) H 5 0.00008 2.27550 31. RY*( 4) H 5 0.00000 2.98640 32. BD*( 1) C 1 - H 2 0.00049 0.46617 33. BD*( 1) C 1 - H 3 0.00049 0.46617 34. BD*( 1) C 1 - H 4 0.00049 0.46617 35. BD*( 1) C 1 - H 5 0.00049 0.46617 ------------------------------- Total Lewis 9.99602 ( 99.9602%) Valence non-Lewis 0.00195 ( 0.0195%) Rydberg non-Lewis 0.00203 ( 0.0203%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-109|FOpt|RB3LYP|6-31G(d,p)|C1H4|DW3015|18-F eb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||CH4 Optimisation||0,1|C,0.,0.,-0.000000001| H,0.0000000012,0.0000000012,1.0919428145|H,0.,-1.0294935597,-0.3639809 384|H,-0.891567576,0.5147467789,-0.363980939|H,0.8915675748,0.51474677 96,-0.363980941||Version=EM64W-G09RevD.01|State=1-A1|HF=-40.524014|RMS D=8.251e-010|RMSF=2.267e-005|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0. ,0.|PG=TD [O(C1),4C3(H1)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 16:17:31 2016. 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: "\\icnas2.cc.ic.ac.uk\dw3015\Desktop\1styearlab\DWong_PhyCom_CH4_Opt.chk" ---------------- CH4 Optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.000000001 H,0,0.0000000012,0.0000000012,1.0919428145 H,0,0.,-1.0294935597,-0.3639809384 H,0,-0.891567576,0.5147467789,-0.363980939 H,0,0.8915675748,0.5147467796,-0.363980941 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0919 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0919 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.091943 3 1 0 0.000000 -1.029494 -0.363981 4 1 0 -0.891568 0.514747 -0.363981 5 1 0 0.891568 0.514747 -0.363981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091943 0.000000 3 H 1.091943 1.783135 0.000000 4 H 1.091943 1.783135 1.783135 0.000000 5 H 1.091943 1.783135 1.783135 1.783135 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 0.630433 0.630433 0.630433 3 1 0 -0.630433 -0.630433 0.630433 4 1 0 -0.630433 0.630433 -0.630433 5 1 0 0.630433 -0.630433 -0.630433 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7115610 157.7115610 157.7115610 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 13.4114845719 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 2.33D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dw3015\Desktop\1styearlab\DWong_PhyCom_CH4_Opt.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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -40.5240140479 A.U. after 1 cycles NFock= 1 Conv=0.97D-18 -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 2.09D-04. 9 vectors produced by pass 4 Test12= 1.67D-15 1.11D-08 XBig12= 1.87D-10 5.20D-06. 4 vectors produced by pass 5 Test12= 1.67D-15 1.11D-08 XBig12= 5.87D-14 9.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.29D-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 -- -10.16706 -0.69042 -0.38831 -0.38831 -0.38831 Alpha virt. eigenvalues -- 0.11824 0.17678 0.17678 0.17678 0.52914 Alpha virt. eigenvalues -- 0.52914 0.52914 0.87439 0.87439 0.87439 Alpha virt. eigenvalues -- 0.92242 1.10031 1.36342 1.36342 2.04816 Alpha virt. eigenvalues -- 2.04816 2.04816 2.05178 2.05178 2.05178 Alpha virt. eigenvalues -- 2.62990 2.62990 2.62990 2.91134 2.91134 Alpha virt. eigenvalues -- 3.11539 3.42045 3.42045 3.42045 4.42255 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.16706 -0.69042 -0.38831 -0.38831 -0.38831 1 1 C 1S 0.99284 -0.19945 0.00000 0.00000 0.00000 2 2S 0.04955 0.38672 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.44277 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.44277 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44277 6 3S -0.01454 0.34426 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.20022 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.20022 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20022 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 0.00000 0.02285 14 4XZ 0.00000 0.00000 0.00000 0.02285 0.00000 15 4YZ 0.00000 0.00000 0.02285 0.00000 0.00000 16 2 H 1S -0.00022 0.13785 0.17016 0.17016 0.17016 17 2S 0.00255 0.04545 0.15104 0.15104 0.15104 18 3PX 0.00010 -0.00758 0.00325 -0.00523 -0.00523 19 3PY 0.00010 -0.00758 -0.00523 0.00325 -0.00523 20 3PZ 0.00010 -0.00758 -0.00523 -0.00523 0.00325 21 3 H 1S -0.00022 0.13785 -0.17016 -0.17016 0.17016 22 2S 0.00255 0.04545 -0.15104 -0.15104 0.15104 23 3PX -0.00010 0.00758 0.00325 -0.00523 0.00523 24 3PY -0.00010 0.00758 -0.00523 0.00325 0.00523 25 3PZ 0.00010 -0.00758 0.00523 0.00523 0.00325 26 4 H 1S -0.00022 0.13785 -0.17016 0.17016 -0.17016 27 2S 0.00255 0.04545 -0.15104 0.15104 -0.15104 28 3PX -0.00010 0.00758 0.00325 0.00523 -0.00523 29 3PY 0.00010 -0.00758 0.00523 0.00325 0.00523 30 3PZ -0.00010 0.00758 -0.00523 0.00523 0.00325 31 5 H 1S -0.00022 0.13785 0.17016 -0.17016 -0.17016 32 2S 0.00255 0.04545 0.15104 -0.15104 -0.15104 33 3PX 0.00010 -0.00758 0.00325 0.00523 0.00523 34 3PY -0.00010 0.00758 0.00523 0.00325 -0.00523 35 3PZ -0.00010 0.00758 0.00523 -0.00523 0.00325 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.11824 0.17678 0.17678 0.17678 0.52914 1 1 C 1S -0.16321 0.00000 0.00000 0.00000 0.00000 2 2S 0.19764 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.38121 0.00000 4 2PY 0.00000 0.38121 0.00000 0.00000 -0.74584 5 2PZ 0.00000 0.00000 0.38121 0.00000 0.00000 6 3S 2.60849 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.34481 0.00000 8 3PY 0.00000 1.34481 0.00000 0.00000 1.45074 9 3PZ 0.00000 0.00000 1.34481 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 0.00000 -0.02014 0.00000 0.00000 14 4XZ 0.00000 -0.02014 0.00000 0.00000 -0.07582 15 4YZ 0.00000 0.00000 0.00000 -0.02014 0.00000 16 2 H 1S -0.01779 -0.07279 -0.07279 -0.07279 -0.28551 17 2S -0.99076 -1.07461 -1.07461 -1.07461 -0.14318 18 3PX -0.00300 -0.00505 -0.00505 0.00648 0.00765 19 3PY -0.00300 0.00648 -0.00505 -0.00505 0.02775 20 3PZ -0.00300 -0.00505 0.00648 -0.00505 0.00765 21 3 H 1S -0.01779 0.07279 -0.07279 0.07279 0.28551 22 2S -0.99076 1.07461 -1.07461 1.07461 0.14318 23 3PX 0.00300 -0.00505 0.00505 0.00648 0.00765 24 3PY 0.00300 0.00648 0.00505 -0.00505 0.02775 25 3PZ -0.00300 0.00505 0.00648 0.00505 -0.00765 26 4 H 1S -0.01779 -0.07279 0.07279 0.07279 -0.28551 27 2S -0.99076 -1.07461 1.07461 1.07461 -0.14318 28 3PX 0.00300 0.00505 -0.00505 0.00648 -0.00765 29 3PY -0.00300 0.00648 0.00505 0.00505 0.02775 30 3PZ 0.00300 0.00505 0.00648 -0.00505 -0.00765 31 5 H 1S -0.01779 0.07279 0.07279 -0.07279 0.28551 32 2S -0.99076 1.07461 1.07461 -1.07461 0.14318 33 3PX -0.00300 0.00505 0.00505 0.00648 -0.00765 34 3PY 0.00300 0.00648 -0.00505 0.00505 0.02775 35 3PZ 0.00300 -0.00505 0.00648 0.00505 0.00765 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.52914 0.52914 0.87439 0.87439 0.87439 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 -0.74584 0.00000 -0.76719 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.76719 0.00000 5 2PZ 0.00000 -0.74584 0.00000 0.00000 -0.76719 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 1.45074 0.00000 1.31259 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 1.31259 0.00000 9 3PZ 0.00000 1.45074 0.00000 0.00000 1.31259 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 -0.07582 0.00000 0.00000 0.24694 14 4XZ 0.00000 0.00000 0.00000 0.24694 0.00000 15 4YZ -0.07582 0.00000 0.24694 0.00000 0.00000 16 2 H 1S -0.28551 -0.28551 0.49011 0.49011 0.49011 17 2S -0.14318 -0.14318 -1.04293 -1.04293 -1.04293 18 3PX 0.02775 0.00765 0.00185 0.05278 0.05278 19 3PY 0.00765 0.00765 0.05278 0.00185 0.05278 20 3PZ 0.00765 0.02775 0.05278 0.05278 0.00185 21 3 H 1S 0.28551 -0.28551 -0.49011 -0.49011 0.49011 22 2S 0.14318 -0.14318 1.04293 1.04293 -1.04293 23 3PX 0.02775 -0.00765 0.00185 0.05278 -0.05278 24 3PY 0.00765 -0.00765 0.05278 0.00185 -0.05278 25 3PZ -0.00765 0.02775 -0.05278 -0.05278 0.00185 26 4 H 1S 0.28551 0.28551 -0.49011 0.49011 -0.49011 27 2S 0.14318 0.14318 1.04293 -1.04293 1.04293 28 3PX 0.02775 0.00765 0.00185 -0.05278 0.05278 29 3PY -0.00765 -0.00765 -0.05278 0.00185 -0.05278 30 3PZ 0.00765 0.02775 0.05278 -0.05278 0.00185 31 5 H 1S -0.28551 0.28551 0.49011 -0.49011 -0.49011 32 2S -0.14318 0.14318 -1.04293 1.04293 1.04293 33 3PX 0.02775 -0.00765 0.00185 -0.05278 -0.05278 34 3PY -0.00765 0.00765 -0.05278 0.00185 0.05278 35 3PZ -0.00765 0.02775 -0.05278 0.05278 0.00185 16 17 18 19 20 (A1)--V (A1)--V (E)--V (E)--V (T1)--V Eigenvalues -- 0.92242 1.10031 1.36342 1.36342 2.04816 1 1 C 1S 0.09703 -0.10307 0.00000 0.00000 0.00000 2 2S -0.86811 -2.03100 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 1.36387 5.43603 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 0.03222 -0.10463 -0.09570 0.66134 0.00000 11 4YY 0.03222 -0.10463 -0.52489 -0.41355 0.00000 12 4ZZ 0.03222 -0.10463 0.62059 -0.24779 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 0.60946 -0.31712 0.00000 0.00000 0.00000 17 2S -0.60273 -1.02382 0.00000 0.00000 0.00000 18 3PX 0.04668 0.00741 -0.02875 0.19867 0.35606 19 3PY 0.04668 0.00741 -0.15768 -0.12423 -0.35606 20 3PZ 0.04668 0.00741 0.18643 -0.07444 0.00000 21 3 H 1S 0.60946 -0.31712 0.00000 0.00000 0.00000 22 2S -0.60273 -1.02382 0.00000 0.00000 0.00000 23 3PX -0.04668 -0.00741 0.02875 -0.19867 -0.35606 24 3PY -0.04668 -0.00741 0.15768 0.12423 0.35606 25 3PZ 0.04668 0.00741 0.18643 -0.07444 0.00000 26 4 H 1S 0.60946 -0.31712 0.00000 0.00000 0.00000 27 2S -0.60273 -1.02382 0.00000 0.00000 0.00000 28 3PX -0.04668 -0.00741 0.02875 -0.19867 0.35606 29 3PY 0.04668 0.00741 -0.15768 -0.12423 0.35606 30 3PZ -0.04668 -0.00741 -0.18643 0.07444 0.00000 31 5 H 1S 0.60946 -0.31712 0.00000 0.00000 0.00000 32 2S -0.60273 -1.02382 0.00000 0.00000 0.00000 33 3PX 0.04668 0.00741 -0.02875 0.19867 -0.35606 34 3PY -0.04668 -0.00741 0.15768 0.12423 -0.35606 35 3PZ -0.04668 -0.00741 -0.18643 0.07444 0.00000 21 22 23 24 25 (T1)--V (T1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 2.04816 2.04816 2.05178 2.05178 2.05178 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 -0.11016 0.00000 4 2PY 0.00000 0.00000 -0.11016 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.11016 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.57854 0.00000 8 3PY 0.00000 0.00000 0.57854 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.57854 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 0.00000 0.68171 14 4XZ 0.00000 0.00000 0.68171 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.68171 0.00000 16 2 H 1S 0.00000 0.00000 -0.35437 -0.35437 -0.35437 17 2S 0.00000 0.00000 0.03941 0.03941 0.03941 18 3PX 0.00000 0.35606 -0.03744 -0.28393 -0.03744 19 3PY 0.35606 0.00000 -0.28393 -0.03744 -0.03744 20 3PZ -0.35606 -0.35606 -0.03744 -0.03744 -0.28393 21 3 H 1S 0.00000 0.00000 0.35437 0.35437 -0.35437 22 2S 0.00000 0.00000 -0.03941 -0.03941 0.03941 23 3PX 0.00000 0.35606 -0.03744 -0.28393 0.03744 24 3PY 0.35606 0.00000 -0.28393 -0.03744 0.03744 25 3PZ 0.35606 0.35606 0.03744 0.03744 -0.28393 26 4 H 1S 0.00000 0.00000 -0.35437 0.35437 0.35437 27 2S 0.00000 0.00000 0.03941 -0.03941 -0.03941 28 3PX 0.00000 -0.35606 0.03744 -0.28393 -0.03744 29 3PY -0.35606 0.00000 -0.28393 0.03744 0.03744 30 3PZ -0.35606 0.35606 0.03744 -0.03744 -0.28393 31 5 H 1S 0.00000 0.00000 0.35437 -0.35437 0.35437 32 2S 0.00000 0.00000 -0.03941 0.03941 -0.03941 33 3PX 0.00000 -0.35606 0.03744 -0.28393 0.03744 34 3PY -0.35606 0.00000 -0.28393 0.03744 -0.03744 35 3PZ 0.35606 -0.35606 -0.03744 0.03744 -0.28393 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.62990 2.62990 2.62990 2.91134 2.91134 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 0.16386 0.00000 0.00000 4 2PY 0.16386 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.16386 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.66075 0.00000 0.00000 8 3PY 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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 0.21174 17 2S 0.10976 0.14102 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 0.21174 22 2S 0.10976 0.14102 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 0.21174 27 2S 0.10976 0.14102 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 0.21174 32 2S 0.10976 0.14102 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 0.70939 4 2PY 0.70939 5 2PZ 0.70939 6 3S 0.64703 7 3PX 0.34568 8 3PY 0.34568 9 3PZ 0.34568 10 4XX -0.01441 11 4YY -0.01441 12 4ZZ -0.01441 13 4XY 0.00837 14 4XZ 0.00837 15 4YZ 0.00837 16 2 H 1S 0.52593 17 2S 0.34453 18 3PX 0.00398 19 3PY 0.00398 20 3PZ 0.00398 21 3 H 1S 0.52593 22 2S 0.34453 23 3PX 0.00398 24 3PY 0.00398 25 3PZ 0.00398 26 4 H 1S 0.52593 27 2S 0.34453 28 3PX 0.00398 29 3PY 0.00398 30 3PZ 0.00398 31 5 H 1S 0.52593 32 2S 0.34453 33 3PX 0.00398 34 3PY 0.00398 35 3PZ 0.00398 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.898926 0.392880 0.392880 0.392880 0.392880 2 H 0.392880 0.573026 -0.027839 -0.027839 -0.027839 3 H 0.392880 -0.027839 0.573026 -0.027839 -0.027839 4 H 0.392880 -0.027839 -0.027839 0.573026 -0.027839 5 H 0.392880 -0.027839 -0.027839 -0.027839 0.573026 Mulliken charges: 1 1 C -0.470447 2 H 0.117612 3 H 0.117612 4 H 0.117612 5 H 0.117612 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 APT charges: 1 1 C 0.004538 2 H -0.001134 3 H -0.001134 4 H -0.001134 5 H -0.001134 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4234 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= -8.2458 YY= -8.2458 ZZ= -8.2458 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= 0.6579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8468 YYYY= -15.8468 ZZZZ= -15.8468 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8277 XXZZ= -4.8277 YYZZ= -4.8277 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341148457188D+01 E-N=-1.198819722849D+02 KE= 4.007861185292D+01 Symmetry A KE= 3.431221016443D+01 Symmetry B1 KE= 1.922133896164D+00 Symmetry B2 KE= 1.922133896164D+00 Symmetry B3 KE= 1.922133896164D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.167061 15.881314 2 (A1)--O -0.690416 1.274791 3 (T2)--O -0.388314 0.961067 4 (T2)--O -0.388314 0.961067 5 (T2)--O -0.388314 0.961067 6 (A1)--V 0.118245 0.970901 7 (T2)--V 0.176779 0.844393 8 (T2)--V 0.176779 0.844393 9 (T2)--V 0.176779 0.844393 10 (T2)--V 0.529142 1.563951 11 (T2)--V 0.529142 1.563951 12 (T2)--V 0.529142 1.563951 13 (T2)--V 0.874390 2.434485 14 (T2)--V 0.874390 2.434485 15 (T2)--V 0.874390 2.434485 16 (A1)--V 0.922417 2.687467 17 (A1)--V 1.100315 1.880047 18 (E)--V 1.363417 2.345924 19 (E)--V 1.363417 2.345924 20 (T1)--V 2.048158 2.834421 21 (T1)--V 2.048158 2.834421 22 (T1)--V 2.048158 2.834421 23 (T2)--V 2.051779 3.140629 24 (T2)--V 2.051779 3.140629 25 (T2)--V 2.051779 3.140629 26 (T2)--V 2.629901 3.516453 27 (T2)--V 2.629901 3.516453 28 (T2)--V 2.629901 3.516453 29 (E)--V 2.911337 3.895790 30 (E)--V 2.911337 3.895790 31 (A1)--V 3.115395 4.750414 32 (T2)--V 3.420447 5.072379 33 (T2)--V 3.420447 5.072379 34 (T2)--V 3.420447 5.072379 35 (A1)--V 4.422545 9.864831 Total kinetic energy from orbitals= 4.007861185292D+01 Exact polarizability: 12.682 0.000 12.682 0.000 0.000 12.682 Approx polarizability: 15.220 0.000 15.220 0.000 0.000 15.220 ******************************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 Optimisation 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 -10.04521 2 C 1 S Val( 2S) 1.17973 -0.27514 3 C 1 S Ryd( 3S) 0.00000 1.11103 4 C 1 S Ryd( 4S) 0.00000 4.30434 5 C 1 px Val( 2p) 1.24959 -0.07585 6 C 1 px Ryd( 3p) 0.00000 0.56253 7 C 1 py Val( 2p) 1.24959 -0.07585 8 C 1 py Ryd( 3p) 0.00000 0.56253 9 C 1 pz Val( 2p) 1.24959 -0.07585 10 C 1 pz Ryd( 3p) 0.00000 0.56253 11 C 1 dxy Ryd( 3d) 0.00079 2.54556 12 C 1 dxz Ryd( 3d) 0.00079 2.54556 13 C 1 dyz Ryd( 3d) 0.00079 2.54556 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.00285 15 C 1 dz2 Ryd( 3d) 0.00000 2.00285 16 H 2 S Val( 1S) 0.76654 0.09051 17 H 2 S Ryd( 2S) 0.00035 0.63996 18 H 2 px Ryd( 2p) 0.00016 2.52321 19 H 2 py Ryd( 2p) 0.00016 2.52321 20 H 2 pz Ryd( 2p) 0.00016 2.52321 21 H 3 S Val( 1S) 0.76654 0.09051 22 H 3 S Ryd( 2S) 0.00035 0.63996 23 H 3 px Ryd( 2p) 0.00016 2.52321 24 H 3 py Ryd( 2p) 0.00016 2.52321 25 H 3 pz Ryd( 2p) 0.00016 2.52321 26 H 4 S Val( 1S) 0.76654 0.09051 27 H 4 S Ryd( 2S) 0.00035 0.63996 28 H 4 px Ryd( 2p) 0.00016 2.52321 29 H 4 py Ryd( 2p) 0.00016 2.52321 30 H 4 pz Ryd( 2p) 0.00016 2.52321 31 H 5 S Val( 1S) 0.76654 0.09051 32 H 5 S Ryd( 2S) 0.00035 0.63996 33 H 5 px Ryd( 2p) 0.00016 2.52321 34 H 5 py Ryd( 2p) 0.00016 2.52321 35 H 5 pz Ryd( 2p) 0.00016 2.52321 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.93047 1.99962 4.92848 0.00237 6.93047 H 2 0.23262 0.00000 0.76654 0.00084 0.76738 H 3 0.23262 0.00000 0.76654 0.00084 0.76738 H 4 0.23262 0.00000 0.76654 0.00084 0.76738 H 5 0.23262 0.00000 0.76654 0.00084 0.76738 ======================================================================= * 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 9.99602 0.00398 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 7.99640 ( 99.955% of 8) ================== ============================ Total Lewis 9.99602 ( 99.960% of 10) ----------------------------------------------------- Valence non-Lewis 0.00195 ( 0.019% of 10) Rydberg non-Lewis 0.00203 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00398 ( 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 -0.49320 2. BD ( 1) C 1 - H 3 1.99910 -0.49320 3. BD ( 1) C 1 - H 4 1.99910 -0.49320 4. BD ( 1) C 1 - H 5 1.99910 -0.49320 5. CR ( 1) C 1 1.99962 -10.04492 6. RY*( 1) C 1 0.00000 1.11103 7. RY*( 2) C 1 0.00000 4.30434 8. RY*( 3) C 1 0.00000 0.56253 9. RY*( 4) C 1 0.00000 0.56253 10. RY*( 5) C 1 0.00000 0.56253 11. RY*( 6) C 1 0.00000 2.53965 12. RY*( 7) C 1 0.00000 2.53965 13. RY*( 8) C 1 0.00000 2.53965 14. RY*( 9) C 1 0.00000 2.00285 15. RY*( 10) C 1 0.00000 2.00285 16. RY*( 1) H 2 0.00035 0.66841 17. RY*( 2) H 2 0.00008 2.27550 18. RY*( 3) H 2 0.00008 2.27550 19. RY*( 4) H 2 0.00000 2.98640 20. RY*( 1) H 3 0.00035 0.66841 21. RY*( 2) H 3 0.00008 2.27550 22. RY*( 3) H 3 0.00008 2.27550 23. RY*( 4) H 3 0.00000 2.98640 24. RY*( 1) H 4 0.00035 0.66841 25. RY*( 2) H 4 0.00008 2.27550 26. RY*( 3) H 4 0.00008 2.27550 27. RY*( 4) H 4 0.00000 2.98640 28. RY*( 1) H 5 0.00035 0.66841 29. RY*( 2) H 5 0.00008 2.27550 30. RY*( 3) H 5 0.00008 2.27550 31. RY*( 4) H 5 0.00000 2.98640 32. BD*( 1) C 1 - H 2 0.00049 0.46617 33. BD*( 1) C 1 - H 3 0.00049 0.46617 34. BD*( 1) C 1 - H 4 0.00049 0.46617 35. BD*( 1) C 1 - H 5 0.00049 0.46617 ------------------------------- Total Lewis 9.99602 ( 99.9602%) Valence non-Lewis 0.00195 ( 0.0195%) 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 --- -0.0015 -0.0015 -0.0008 24.2600 24.2600 24.2600 Low frequencies --- 1356.1451 1356.1451 1356.1451 Diagonal vibrational polarizability: 0.2745325 0.2745325 0.2745325 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 -- 1356.1451 1356.1451 1356.1451 Red. masses -- 1.1789 1.1789 1.1789 Frc consts -- 1.2774 1.2774 1.2774 IR Inten -- 14.1042 14.1042 14.1042 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.09 0.00 -0.09 0.09 0.12 0.00 0.00 2 1 0.31 -0.10 -0.07 0.01 0.42 -0.43 -0.39 0.24 0.23 3 1 -0.01 -0.42 -0.43 -0.33 0.08 -0.11 -0.37 0.25 -0.21 4 1 -0.03 -0.44 -0.41 0.33 0.09 -0.11 -0.37 -0.21 0.25 5 1 -0.35 -0.12 -0.09 -0.01 0.42 -0.43 -0.36 -0.23 -0.23 4 5 6 E E A1 Frequencies -- 1578.5584 1578.5584 3046.7067 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.4796 1.4796 5.5118 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 0.41 -0.21 -0.20 -0.01 -0.35 0.36 -0.29 -0.29 -0.29 3 1 -0.41 0.21 -0.20 0.01 0.35 0.36 0.29 0.29 -0.29 4 1 -0.41 -0.21 0.20 0.01 -0.35 -0.36 0.29 -0.29 0.29 5 1 0.41 0.21 0.20 -0.01 0.35 -0.36 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 3162.5926 3162.5926 3162.5926 Red. masses -- 1.1018 1.1018 1.1018 Frc consts -- 6.4927 6.4927 6.4927 IR Inten -- 25.3296 25.3296 25.3296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.06 0.00 -0.06 -0.07 0.09 0.00 0.00 2 1 0.03 0.02 0.04 0.41 0.40 0.39 -0.28 -0.30 -0.30 3 1 0.41 0.40 -0.40 -0.04 -0.05 0.02 -0.28 -0.29 0.29 4 1 -0.41 0.40 -0.40 0.03 -0.04 0.01 -0.27 0.29 -0.29 5 1 -0.03 0.02 0.04 -0.42 0.41 0.41 -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 -- 11.44330 11.44330 11.44330 X 0.29522 0.05736 0.95371 Y 0.66148 0.70800 -0.24734 Z 0.68941 -0.70388 -0.17108 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 7.56895 7.56895 7.56895 Rotational constants (GHZ): 157.71156 157.71156 157.71156 Zero-point vibrational energy 118191.3 (Joules/Mol) 28.24839 (Kcal/Mol) Vibrational temperatures: 1951.19 1951.19 1951.19 2271.19 2271.19 (Kelvin) 4383.53 4550.26 4550.26 4550.26 Zero-point correction= 0.045017 (Hartree/Particle) Thermal correction to Energy= 0.047883 Thermal correction to Enthalpy= 0.048827 Thermal correction to Gibbs Free Energy= 0.027697 Sum of electronic and zero-point Energies= -40.478997 Sum of electronic and thermal Energies= -40.476131 Sum of electronic and thermal Enthalpies= -40.475187 Sum of electronic and thermal Free Energies= -40.496318 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.047 6.444 44.473 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.261 Rotational 0.889 2.981 10.130 Vibrational 28.270 0.482 0.082 Q Log10(Q) Ln(Q) Total Bot 0.182186D-12 -12.739486 -29.333750 Total V=0 0.926197D+08 7.966704 18.344013 Vib (Bot) 0.197749D-20 -20.703886 -47.672460 Vib (V=0) 0.100532D+01 0.002303 0.005303 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.252295D+07 6.401908 14.740939 Rotational 0.365168D+02 1.562492 3.597771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.000043906 3 1 0.000000000 0.000041395 0.000014635 4 1 0.000035849 -0.000020697 0.000014635 5 1 -0.000035849 -0.000020697 0.000014635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043906 RMS 0.000022673 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043906 RMS 0.000023469 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 0.34828 R2 0.00192 0.34828 R3 0.00192 0.00192 0.34828 R4 0.00192 0.00192 0.00192 0.34828 A1 0.00190 0.00190 -0.00120 -0.00261 0.01998 A2 0.00298 -0.00077 0.00332 -0.00553 -0.00888 A3 0.00583 -0.00468 -0.00518 0.00403 -0.01325 A4 -0.00077 0.00298 0.00332 -0.00553 -0.00888 A5 -0.00468 0.00583 -0.00518 0.00403 -0.01325 A6 -0.00527 -0.00527 0.00491 0.00562 0.02428 D1 -0.00369 -0.00369 -0.00260 0.00998 -0.01360 D2 0.00304 0.00304 -0.00781 0.00173 0.00825 D3 -0.00400 0.00703 -0.00390 0.00087 0.00412 D4 -0.00703 0.00400 0.00390 -0.00087 -0.00412 A2 A3 A4 A5 A6 A2 0.03766 A3 -0.02290 0.07358 A4 -0.00212 0.02519 0.03766 A5 0.02519 -0.03570 -0.02290 0.07358 A6 -0.02895 -0.02692 -0.02895 -0.02692 0.08747 D1 -0.01089 0.01483 -0.01089 0.01483 0.00572 D2 -0.00947 0.00697 -0.00947 0.00697 -0.00324 D3 -0.01438 -0.00053 0.00490 0.00750 -0.00162 D4 -0.00490 -0.00750 0.01438 0.00053 0.00162 D1 D2 D3 D4 D1 0.02999 D2 0.00150 0.01864 D3 0.00075 0.00932 0.01893 D4 -0.00075 -0.00932 0.00961 0.01893 ITU= 0 Eigenvalues --- 0.03825 0.04309 0.06546 0.13309 0.13363 Eigenvalues --- 0.34724 0.34725 0.34752 0.35403 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.95D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06347 -0.00004 0.00000 -0.00012 -0.00012 2.06335 R2 2.06347 -0.00004 0.00000 -0.00012 -0.00012 2.06335 R3 2.06347 -0.00004 0.00000 -0.00012 -0.00012 2.06335 R4 2.06347 -0.00004 0.00000 -0.00012 -0.00012 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 0.000044 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.089028D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-109|Freq|RB3LYP|6-31G(d,p)|C1H4|DW3015|18-F eb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||CH4 Optimisation||0,1|C,0.,0.,-0.000000001|H,0.0000000012 ,0.0000000012,1.0919428145|H,0.,-1.0294935597,-0.3639809384|H,-0.89156 7576,0.5147467789,-0.363980939|H,0.8915675748,0.5147467796,-0.36398094 1||Version=EM64W-G09RevD.01|State=1-A1|HF=-40.524014|RMSD=9.739e-019|R MSF=2.267e-005|ZeroPoint=0.0450167|Thermal=0.047883|Dipole=0.,0.,0.|Di poleDeriv=0.0045375,0.,0.,0.,0.0045375,0.,0.,0.,0.0045375,0.0702445,0. ,0.,0.,0.0702445,0.,0.,0.,-0.1438921,0.0702445,0.,0.,0.,-0.1200992,-0. 0672967,0.,-0.0672967,0.0464515,-0.0725133,0.0824212,-0.0582806,0.0824 212,0.0226586,0.0336483,-0.0582806,0.0336483,0.0464515,-0.0725133,-0.0 824212,0.0582806,-0.0824212,0.0226586,0.0336483,0.0582806,0.0336483,0. 0464515|Polar=12.6819743,0.,12.6819743,0.,0.,12.6819743|PG=TD [O(C1),4 C3(H1)]|NImag=0||0.55507456,0.,0.55507456,0.,0.,0.55507456,-0.04680387 ,0.,0.,0.04575639,0.,-0.04680387,0.,0.,0.04575639,0.,0.,-0.32269818,0. ,0.,0.34827864,-0.04680387,0.,0.,-0.00177390,0.,0.,0.04575639,0.,-0.29 204326,-0.08670522,0.,0.00247222,0.00098190,0.,0.31466506,0.,-0.086705 22,-0.07745879,0.,-0.03209189,-0.00852682,0.,0.09507357,0.07936997,-0. 23073341,0.10619177,-0.07508892,0.00141069,-0.00183862,0.00085035,0.00 141069,-0.00141459,0.00145002,0.24743789,0.10619177,-0.10811372,0.0433 5261,-0.00183862,-0.00071237,-0.00049095,0.02559004,-0.01254701,0.0118 6177,-0.11644087,0.11298356,-0.07508892,0.04335261,-0.07745879,-0.0277 9239,0.01604594,-0.00852682,0.01099760,-0.00467513,0.00330782,0.082336 13,-0.04753679,0.07936997,-0.23073341,-0.10619177,0.07508892,0.0014106 9,0.00183862,-0.00085035,0.00141069,0.00141459,-0.00145002,-0.01952586 ,-0.01350232,0.00954758,0.24743789,-0.10619177,-0.10811372,0.04335261, 0.00183862,-0.00071237,-0.00049095,-0.02559004,-0.01254701,0.01186177, 0.01350232,0.00838954,-0.00718664,0.11644087,0.11298356,0.07508892,0.0 4335261,-0.07745880,0.02779239,0.01604594,-0.00852682,-0.01099760,-0.0 0467513,0.00330782,-0.00954758,-0.00718664,0.00330782,-0.08233613,-0.0 4753679,0.07936997||0.,0.,0.,0.,0.,0.00004391,0.,-0.00004139,-0.000014 64,-0.00003585,0.00002070,-0.00001464,0.00003585,0.00002070,-0.0000146 4|||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 16:17:39 2016.