Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7364. 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 09-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\pp4717\2ndyearcomp\priya_ph3nh3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; ------------------------- p(ch3)4 frequency and MOs ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04865 1.04865 1.04865 H 1.68335 0.42452 1.68335 H 1.68335 1.68335 0.42452 H 0.42452 1.68335 1.68335 C -1.04865 -1.04865 1.04865 H -1.68335 -0.42452 1.68335 H -1.68335 -1.68335 0.42452 H -0.42452 -1.68335 1.68335 C -1.04865 1.04865 -1.04865 H -0.42452 1.68335 -1.68335 H -1.68335 0.42452 -1.68335 H -1.68335 1.68335 -0.42452 C 1.04865 -1.04865 -1.04865 H 1.68335 -1.68335 -0.42452 H 0.42452 -1.68335 -1.68335 H 1.68335 -0.42452 -1.68335 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 1.048650 1.048650 1.048650 2 1 0 1.683352 0.424516 1.683352 3 1 0 1.683352 1.683352 0.424516 4 1 0 0.424516 1.683352 1.683352 5 6 0 -1.048650 -1.048650 1.048650 6 1 0 -1.683352 -0.424516 1.683352 7 1 0 -1.683352 -1.683352 0.424516 8 1 0 -0.424516 -1.683352 1.683352 9 6 0 -1.048650 1.048650 -1.048650 10 1 0 -0.424516 1.683352 -1.683352 11 1 0 -1.683352 0.424516 -1.683352 12 1 0 -1.683352 1.683352 -0.424516 13 6 0 1.048650 -1.048650 -1.048650 14 1 0 1.683352 -1.683352 -0.424516 15 1 0 0.424516 -1.683352 -1.683352 16 1 0 1.683352 -0.424516 -1.683352 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093269 0.000000 3 H 1.093269 1.780263 0.000000 4 H 1.093269 1.780263 1.780263 0.000000 5 C 2.966030 3.168107 3.913721 3.168107 0.000000 6 H 3.168107 3.472110 4.166830 2.980976 1.093269 7 H 3.913721 4.166830 4.761238 4.166830 1.093269 8 H 3.168107 2.980976 4.166830 3.472110 1.093269 9 C 2.966030 3.913721 3.168107 3.168107 2.966030 10 H 3.168107 4.166830 2.980976 3.472110 3.913721 11 H 3.913721 4.761238 4.166830 4.166830 3.168107 12 H 3.168107 4.166830 3.472110 2.980976 3.168107 13 C 2.966030 3.168107 3.168107 3.913721 2.966030 14 H 3.168107 2.980976 3.472110 4.166830 3.168107 15 H 3.913721 4.166830 4.166830 4.761238 3.168107 16 H 3.168107 3.472110 2.980976 4.166830 3.913721 17 P 1.816315 2.418173 2.418173 2.418173 1.816315 6 7 8 9 10 6 H 0.000000 7 H 1.780263 0.000000 8 H 1.780263 1.780263 0.000000 9 C 3.168107 3.168107 3.913721 0.000000 10 H 4.166830 4.166830 4.761238 1.093269 0.000000 11 H 3.472110 2.980976 4.166830 1.093269 1.780263 12 H 2.980976 3.472110 4.166830 1.093269 1.780263 13 C 3.913721 3.168107 3.168107 2.966030 3.168107 14 H 4.166830 3.472110 2.980976 3.913721 4.166830 15 H 4.166830 2.980976 3.472110 3.168107 3.472110 16 H 4.761238 4.166830 4.166830 3.168107 2.980976 17 P 2.418173 2.418173 2.418173 1.816315 2.418173 11 12 13 14 15 11 H 0.000000 12 H 1.780263 0.000000 13 C 3.168107 3.913721 0.000000 14 H 4.166830 4.761238 1.093269 0.000000 15 H 2.980976 4.166830 1.093269 1.780263 0.000000 16 H 3.472110 4.166830 1.093269 1.780263 1.780263 17 P 2.418173 2.418173 1.816315 2.418173 2.418173 16 17 16 H 0.000000 17 P 2.418173 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 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 1.048650 1.048650 1.048650 2 1 0 1.683352 0.424516 1.683352 3 1 0 1.683352 1.683352 0.424516 4 1 0 0.424516 1.683352 1.683352 5 6 0 -1.048650 -1.048650 1.048650 6 1 0 -1.683352 -0.424516 1.683352 7 1 0 -1.683352 -1.683352 0.424516 8 1 0 -0.424516 -1.683352 1.683352 9 6 0 -1.048650 1.048650 -1.048650 10 1 0 -0.424516 1.683352 -1.683352 11 1 0 -1.683352 0.424516 -1.683352 12 1 0 -1.683352 1.683352 -0.424516 13 6 0 1.048650 -1.048650 -1.048650 14 1 0 1.683352 -1.683352 -0.424516 15 1 0 0.424516 -1.683352 -1.683352 16 1 0 1.683352 -0.424516 -1.683352 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093045 3.3093045 3.3093045 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6909818640 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 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= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. 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) = -500.827172391 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10547636D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.20D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.74D-04 4.22D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.95D-06 4.90D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.03D-08 2.69D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.40D-11 1.94D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.52D-13 9.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.09D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34279 -10.37612 -10.37612 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80822 -4.96976 -4.96976 -4.96976 -0.99280 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73300 -0.63378 Alpha occ. eigenvalues -- -0.63378 -0.63378 -0.60229 -0.60229 -0.57878 Alpha occ. eigenvalues -- -0.57878 -0.57878 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11006 -0.11006 -0.11006 -0.10156 -0.05093 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03827 -0.03827 -0.03827 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00637 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19725 0.19725 0.19725 0.24759 Alpha virt. eigenvalues -- 0.24759 0.29671 0.43576 0.43576 0.43576 Alpha virt. eigenvalues -- 0.46734 0.46734 0.46734 0.47400 0.56969 Alpha virt. eigenvalues -- 0.56969 0.57693 0.57693 0.57693 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71106 0.71624 0.71624 0.71624 0.74111 Alpha virt. eigenvalues -- 0.74111 0.81621 0.81621 0.81621 1.09578 Alpha virt. eigenvalues -- 1.09578 1.09578 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23827 1.30729 1.30729 1.50580 1.50580 Alpha virt. eigenvalues -- 1.50580 1.75118 1.85229 1.85229 1.85229 Alpha virt. eigenvalues -- 1.85327 1.87431 1.87431 1.88004 1.88004 Alpha virt. eigenvalues -- 1.88004 1.93273 1.93273 1.93273 1.96548 Alpha virt. eigenvalues -- 1.96548 1.96548 2.14688 2.14688 2.14688 Alpha virt. eigenvalues -- 2.19120 2.19120 2.19120 2.19421 2.19421 Alpha virt. eigenvalues -- 2.41958 2.47502 2.47502 2.47502 2.61141 Alpha virt. eigenvalues -- 2.61141 2.65372 2.65372 2.65372 2.67393 Alpha virt. eigenvalues -- 2.67393 2.67393 2.95838 3.00664 3.00664 Alpha virt. eigenvalues -- 3.00664 3.22462 3.22462 3.22462 3.24338 Alpha virt. eigenvalues -- 3.24338 3.25159 3.25159 3.25159 3.34990 Alpha virt. eigenvalues -- 4.26250 4.27347 4.27347 4.27347 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34279 -10.37612 -10.37612 -10.37612 -10.37611 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00135 9 3PZ 0.00004 0.00027 0.00027 0.00047 0.00135 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 13 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 17 2S -0.00033 0.00082 0.00157 0.00082 0.00047 18 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 19 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 20 3PZ 0.00003 0.00009 0.00001 0.00006 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 22 2S -0.00033 0.00082 0.00082 0.00157 0.00047 23 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 24 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 25 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 26 4 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 27 2S -0.00033 0.00157 0.00082 0.00082 0.00047 28 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 29 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 30 3PZ 0.00003 0.00001 0.00009 0.00006 0.00008 31 5 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 32 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 33 2PX 0.00005 -0.00016 -0.00011 0.00011 0.00011 34 2PY 0.00005 -0.00011 -0.00016 0.00011 0.00011 35 2PZ -0.00005 0.00011 0.00011 -0.00016 -0.00011 36 3S 0.00069 0.00777 0.00777 -0.00777 -0.00964 37 3PX -0.00004 0.00047 0.00027 -0.00027 -0.00135 38 3PY -0.00004 0.00027 0.00047 -0.00027 -0.00135 39 3PZ 0.00004 -0.00027 -0.00027 0.00047 0.00135 40 4XX -0.00004 0.00447 0.00453 -0.00453 -0.00452 41 4YY -0.00004 0.00453 0.00447 -0.00453 -0.00452 42 4ZZ -0.00004 0.00453 0.00453 -0.00447 -0.00452 43 4XY -0.00008 0.00005 0.00005 -0.00008 -0.00012 44 4XZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 45 4YZ 0.00008 -0.00008 -0.00005 0.00005 0.00012 46 6 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 47 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 48 3PX -0.00003 0.00006 0.00001 -0.00009 -0.00008 49 3PY 0.00001 -0.00007 -0.00010 0.00007 0.00009 50 3PZ 0.00003 -0.00009 -0.00001 0.00006 0.00008 51 7 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 52 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 53 3PX -0.00003 0.00006 0.00009 -0.00001 -0.00008 54 3PY -0.00003 0.00009 0.00006 -0.00001 -0.00008 55 3PZ -0.00001 0.00007 0.00007 -0.00010 -0.00009 56 8 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 57 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 58 3PX 0.00001 -0.00010 -0.00007 0.00007 0.00009 59 3PY -0.00003 0.00001 0.00006 -0.00009 -0.00008 60 3PZ 0.00003 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0.34135 38 3PY 0.34135 39 3PZ 0.34135 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51538 47 2S 0.27856 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51538 52 2S 0.27856 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51538 57 2S 0.27856 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68071 63 2PX 0.71157 64 2PY 0.71157 65 2PZ 0.71157 66 3S 0.69075 67 3PX 0.34135 68 3PY 0.34135 69 3PZ 0.34135 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51538 77 2S 0.27856 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51538 82 2S 0.27856 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51538 87 2S 0.27856 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68071 93 2PX 0.71157 94 2PY 0.71157 95 2PZ 0.71157 96 3S 0.69075 97 3PX 0.34135 98 3PY 0.34135 99 3PZ 0.34135 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51538 107 2S 0.27856 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51538 112 2S 0.27856 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51538 117 2S 0.27856 118 3PX 0.00442 119 3PY 0.00399 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21035 127 3PX 0.79631 128 3PY 0.79631 129 3PZ 0.79631 130 4S 0.14999 131 4PX 0.13227 132 4PY 0.13227 133 4PZ 0.13227 134 5XX 0.00067 135 5YY 0.00067 136 5ZZ 0.00067 137 5XY 0.05765 138 5XZ 0.05765 139 5YZ 0.05765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135502 0.377519 0.377519 0.377519 -0.032272 -0.001797 2 H 0.377519 0.484064 -0.016355 -0.016355 -0.001797 -0.000138 3 H 0.377519 -0.016355 0.484064 -0.016355 0.001669 0.000006 4 H 0.377519 -0.016355 -0.016355 0.484064 -0.001797 0.000786 5 C -0.032272 -0.001797 0.001669 -0.001797 5.135502 0.377519 6 H -0.001797 -0.000138 0.000006 0.000786 0.377519 0.484064 7 H 0.001669 0.000006 -0.000029 0.000006 0.377519 -0.016355 8 H -0.001797 0.000786 0.000006 -0.000138 0.377519 -0.016355 9 C -0.032272 0.001669 -0.001797 -0.001797 -0.032272 -0.001797 10 H -0.001797 0.000006 0.000786 -0.000138 0.001669 0.000006 11 H 0.001669 -0.000029 0.000006 0.000006 -0.001797 -0.000138 12 H -0.001797 0.000006 -0.000138 0.000786 -0.001797 0.000786 13 C -0.032272 -0.001797 -0.001797 0.001669 -0.032272 0.001669 14 H -0.001797 0.000786 -0.000138 0.000006 -0.001797 0.000006 15 H 0.001669 0.000006 0.000006 -0.000029 -0.001797 0.000006 16 H -0.001797 -0.000138 0.000786 0.000006 0.001669 -0.000029 17 P 0.345263 -0.021464 -0.021464 -0.021464 0.345263 -0.021464 7 8 9 10 11 12 1 C 0.001669 -0.001797 -0.032272 -0.001797 0.001669 -0.001797 2 H 0.000006 0.000786 0.001669 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001797 0.000786 0.000006 -0.000138 4 H 0.000006 -0.000138 -0.001797 -0.000138 0.000006 0.000786 5 C 0.377519 0.377519 -0.032272 0.001669 -0.001797 -0.001797 6 H -0.016355 -0.016355 -0.001797 0.000006 -0.000138 0.000786 7 H 0.484064 -0.016355 -0.001797 0.000006 0.000786 -0.000138 8 H -0.016355 0.484064 0.001669 -0.000029 0.000006 0.000006 9 C -0.001797 0.001669 5.135502 0.377519 0.377519 0.377519 10 H 0.000006 -0.000029 0.377519 0.484064 -0.016355 -0.016355 11 H 0.000786 0.000006 0.377519 -0.016355 0.484064 -0.016355 12 H -0.000138 0.000006 0.377519 -0.016355 -0.016355 0.484064 13 C -0.001797 -0.001797 -0.032272 -0.001797 -0.001797 0.001669 14 H -0.000138 0.000786 0.001669 0.000006 0.000006 -0.000029 15 H 0.000786 -0.000138 -0.001797 -0.000138 0.000786 0.000006 16 H 0.000006 0.000006 -0.001797 0.000786 -0.000138 0.000006 17 P -0.021464 -0.021464 0.345263 -0.021464 -0.021464 -0.021464 13 14 15 16 17 1 C -0.032272 -0.001797 0.001669 -0.001797 0.345263 2 H -0.001797 0.000786 0.000006 -0.000138 -0.021464 3 H -0.001797 -0.000138 0.000006 0.000786 -0.021464 4 H 0.001669 0.000006 -0.000029 0.000006 -0.021464 5 C -0.032272 -0.001797 -0.001797 0.001669 0.345263 6 H 0.001669 0.000006 0.000006 -0.000029 -0.021464 7 H -0.001797 -0.000138 0.000786 0.000006 -0.021464 8 H -0.001797 0.000786 -0.000138 0.000006 -0.021464 9 C -0.032272 0.001669 -0.001797 -0.001797 0.345263 10 H -0.001797 0.000006 -0.000138 0.000786 -0.021464 11 H -0.001797 0.000006 0.000786 -0.000138 -0.021464 12 H 0.001669 -0.000029 0.000006 0.000006 -0.021464 13 C 5.135502 0.377519 0.377519 0.377519 0.345263 14 H 0.377519 0.484064 -0.016355 -0.016355 -0.021464 15 H 0.377519 -0.016355 0.484064 -0.016355 -0.021464 16 H 0.377519 -0.016355 -0.016355 0.484064 -0.021464 17 P 0.345263 -0.021464 -0.021464 -0.021464 13.152306 Mulliken charges: 1 1 C -0.510730 2 H 0.193226 3 H 0.193226 4 H 0.193226 5 C -0.510730 6 H 0.193226 7 H 0.193226 8 H 0.193226 9 C -0.510730 10 H 0.193226 11 H 0.193226 12 H 0.193226 13 C -0.510730 14 H 0.193226 15 H 0.193226 16 H 0.193226 17 P 0.724205 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068949 5 C 0.068949 9 C 0.068949 13 C 0.068949 17 P 0.724205 APT charges: 1 1 C -0.269898 2 H 0.068720 3 H 0.068720 4 H 0.068720 5 C -0.269898 6 H 0.068720 7 H 0.068720 8 H 0.068720 9 C -0.269898 10 H 0.068720 11 H 0.068720 12 H 0.068720 13 C -0.269898 14 H 0.068720 15 H 0.068720 16 H 0.068720 17 P 1.254954 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063739 5 C -0.063739 9 C -0.063739 13 C -0.063739 17 P 1.254954 Electronic spatial extent (au): = 603.0592 Charge= 1.0000 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= -31.2641 YY= -31.2641 ZZ= -31.2641 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= 1.9818 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8325 YYYY= -246.8325 ZZZZ= -246.8325 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3940 XXZZ= -74.3940 YYZZ= -74.3940 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626909818640D+02 E-N=-1.693599752056D+03 KE= 4.978549467059D+02 Symmetry A KE= 2.853338980177D+02 Symmetry B1 KE= 7.084034956273D+01 Symmetry B2 KE= 7.084034956273D+01 Symmetry B3 KE= 7.084034956273D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342788 106.043705 2 (T2)--O -10.376120 15.881639 3 (T2)--O -10.376120 15.881639 4 (T2)--O -10.376120 15.881639 5 (A1)--O -10.376115 15.882446 6 (A1)--O -6.808216 15.682438 7 (T2)--O -4.969758 14.704856 8 (T2)--O -4.969758 14.704856 9 (T2)--O -4.969758 14.704856 10 (A1)--O -0.992795 1.499385 11 (T2)--O -0.890876 1.374216 12 (T2)--O -0.890876 1.374216 13 (T2)--O -0.890876 1.374216 14 (A1)--O -0.733000 1.627644 15 (T2)--O -0.633785 1.029743 16 (T2)--O -0.633785 1.029743 17 (T2)--O -0.633785 1.029743 18 (E)--O -0.602289 0.965666 19 (E)--O -0.602289 0.965666 20 (T1)--O -0.578779 1.048182 21 (T1)--O -0.578779 1.048182 22 (T1)--O -0.578779 1.048182 23 (T2)--O -0.539287 1.381539 24 (T2)--O -0.539287 1.381539 25 (T2)--O -0.539287 1.381539 26 (T2)--V -0.110062 1.504132 27 (T2)--V -0.110062 1.504132 28 (T2)--V -0.110062 1.504132 29 (A1)--V -0.101562 0.893001 30 (A1)--V -0.050928 2.726476 31 (E)--V -0.041289 0.829345 32 (E)--V -0.041289 0.829345 33 (T2)--V -0.038268 0.862832 34 (T2)--V -0.038268 0.862832 35 (T2)--V -0.038268 0.862832 36 (T2)--V 0.006371 1.143513 37 (T2)--V 0.006371 1.143513 38 (T2)--V 0.006371 1.143513 39 (T1)--V 0.025580 1.012209 40 (T1)--V 0.025580 1.012209 41 (T1)--V 0.025580 1.012209 42 (T2)--V 0.197251 1.952122 43 (T2)--V 0.197251 1.952122 44 (T2)--V 0.197251 1.952122 45 (E)--V 0.247588 1.735084 46 (E)--V 0.247588 1.735084 47 (A1)--V 0.296711 1.650462 48 (T2)--V 0.435760 1.925306 49 (T2)--V 0.435760 1.925306 50 (T2)--V 0.435760 1.925306 51 (T2)--V 0.467339 1.878315 52 (T2)--V 0.467339 1.878315 53 (T2)--V 0.467339 1.878315 54 (A1)--V 0.473998 1.859778 55 (E)--V 0.569688 1.890891 56 (E)--V 0.569688 1.890891 57 (T1)--V 0.576925 1.779513 58 (T1)--V 0.576925 1.779513 59 (T1)--V 0.576925 1.779513 60 (T2)--V 0.685468 2.265012 61 (T2)--V 0.685468 2.265012 62 (T2)--V 0.685468 2.265012 63 (T1)--V 0.697376 2.477495 64 (T1)--V 0.697376 2.477495 65 (T1)--V 0.697376 2.477495 66 (A1)--V 0.711059 2.552114 67 (T2)--V 0.716242 2.657947 68 (T2)--V 0.716242 2.657947 69 (T2)--V 0.716242 2.657947 70 (E)--V 0.741115 2.422269 71 (E)--V 0.741115 2.422269 72 (T2)--V 0.816210 2.752897 73 (T2)--V 0.816210 2.752897 74 (T2)--V 0.816210 2.752897 75 (T2)--V 1.095782 2.254799 76 (T2)--V 1.095782 2.254799 77 (T2)--V 1.095782 2.254799 78 (T1)--V 1.228259 2.454587 79 (T1)--V 1.228259 2.454587 80 (T1)--V 1.228259 2.454587 81 (A1)--V 1.238268 2.314741 82 (E)--V 1.307286 2.554113 83 (E)--V 1.307286 2.554113 84 (T2)--V 1.505800 2.729438 85 (T2)--V 1.505800 2.729438 86 (T2)--V 1.505800 2.729438 87 (A1)--V 1.751176 3.728261 88 (T1)--V 1.852292 2.841544 89 (T1)--V 1.852292 2.841544 90 (T1)--V 1.852292 2.841544 91 (A2)--V 1.853272 2.835612 92 (E)--V 1.874308 3.113380 93 (E)--V 1.874308 3.113380 94 (T2)--V 1.880041 3.197118 95 (T2)--V 1.880041 3.197118 96 (T2)--V 1.880041 3.197118 97 (T1)--V 1.932731 3.277214 98 (T1)--V 1.932731 3.277214 99 (T1)--V 1.932731 3.277214 100 (T2)--V 1.965478 3.591882 101 (T2)--V 1.965478 3.591882 102 (T2)--V 1.965478 3.591882 103 (T1)--V 2.146884 3.208742 104 (T1)--V 2.146884 3.208742 105 (T1)--V 2.146884 3.208742 106 (T2)--V 2.191200 3.328116 107 (T2)--V 2.191200 3.328116 108 (T2)--V 2.191200 3.328116 109 (E)--V 2.194210 3.379419 110 (E)--V 2.194210 3.379419 111 (A1)--V 2.419585 3.507153 112 (T2)--V 2.475024 3.540386 113 (T2)--V 2.475024 3.540386 114 (T2)--V 2.475024 3.540386 115 (E)--V 2.611408 3.784025 116 (E)--V 2.611408 3.784025 117 (T1)--V 2.653718 3.780654 118 (T1)--V 2.653718 3.780654 119 (T1)--V 2.653718 3.780654 120 (T2)--V 2.673926 3.825461 121 (T2)--V 2.673926 3.825461 122 (T2)--V 2.673926 3.825461 123 (A1)--V 2.958376 5.191159 124 (T2)--V 3.006642 4.925924 125 (T2)--V 3.006642 4.925924 126 (T2)--V 3.006642 4.925924 127 (T2)--V 3.224620 5.073423 128 (T2)--V 3.224620 5.073423 129 (T2)--V 3.224620 5.073423 130 (E)--V 3.243377 5.076284 131 (E)--V 3.243377 5.076284 132 (T1)--V 3.251587 5.055400 133 (T1)--V 3.251587 5.055400 134 (T1)--V 3.251587 5.055400 135 (A1)--V 3.349903 10.516832 136 (A1)--V 4.262497 9.986681 137 (T2)--V 4.273473 10.005192 138 (T2)--V 4.273473 10.005192 139 (T2)--V 4.273473 10.005192 Total kinetic energy from orbitals= 4.978549467059D+02 Exact polarizability: 60.520 0.000 60.520 0.000 0.000 60.520 Approx polarizability: 83.292 0.000 83.292 0.000 0.000 83.292 ******************************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: p(ch3)4 frequency and MOs Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25526 2 C 1 S Val( 2S) 1.20595 -0.52899 3 C 1 S Ryd( 3S) 0.00142 1.00830 4 C 1 S Ryd( 4S) 0.00001 4.10827 5 C 1 px Val( 2p) 1.28200 -0.31706 6 C 1 px Ryd( 3p) 0.00146 0.48997 7 C 1 py Val( 2p) 1.28200 -0.31706 8 C 1 py Ryd( 3p) 0.00146 0.48997 9 C 1 pz Val( 2p) 1.28200 -0.31706 10 C 1 pz Ryd( 3p) 0.00146 0.48997 11 C 1 dxy Ryd( 3d) 0.00094 2.23942 12 C 1 dxz Ryd( 3d) 0.00094 2.23942 13 C 1 dyz Ryd( 3d) 0.00094 2.23942 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75466 15 C 1 dz2 Ryd( 3d) 0.00010 1.75466 16 H 2 S Val( 1S) 0.70113 -0.07623 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00017 2.37137 19 H 2 py Ryd( 2p) 0.00014 2.35320 20 H 2 pz Ryd( 2p) 0.00017 2.37137 21 H 3 S Val( 1S) 0.70113 -0.07623 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00017 2.37137 24 H 3 py Ryd( 2p) 0.00017 2.37137 25 H 3 pz Ryd( 2p) 0.00014 2.35320 26 H 4 S Val( 1S) 0.70113 -0.07623 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00014 2.35320 29 H 4 py Ryd( 2p) 0.00017 2.37137 30 H 4 pz Ryd( 2p) 0.00017 2.37137 31 C 5 S Cor( 1S) 1.99942 -10.25526 32 C 5 S Val( 2S) 1.20595 -0.52899 33 C 5 S Ryd( 3S) 0.00142 1.00830 34 C 5 S Ryd( 4S) 0.00001 4.10827 35 C 5 px Val( 2p) 1.28200 -0.31706 36 C 5 px Ryd( 3p) 0.00146 0.48997 37 C 5 py Val( 2p) 1.28200 -0.31706 38 C 5 py Ryd( 3p) 0.00146 0.48997 39 C 5 pz Val( 2p) 1.28200 -0.31706 40 C 5 pz Ryd( 3p) 0.00146 0.48997 41 C 5 dxy Ryd( 3d) 0.00094 2.23942 42 C 5 dxz Ryd( 3d) 0.00094 2.23942 43 C 5 dyz Ryd( 3d) 0.00094 2.23942 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75466 45 C 5 dz2 Ryd( 3d) 0.00010 1.75466 46 H 6 S Val( 1S) 0.70113 -0.07623 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00017 2.37137 49 H 6 py Ryd( 2p) 0.00014 2.35320 50 H 6 pz Ryd( 2p) 0.00017 2.37137 51 H 7 S Val( 1S) 0.70113 -0.07623 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00017 2.37137 54 H 7 py Ryd( 2p) 0.00017 2.37137 55 H 7 pz Ryd( 2p) 0.00014 2.35320 56 H 8 S Val( 1S) 0.70113 -0.07623 57 H 8 S Ryd( 2S) 0.00056 0.49628 58 H 8 px Ryd( 2p) 0.00014 2.35320 59 H 8 py Ryd( 2p) 0.00017 2.37137 60 H 8 pz Ryd( 2p) 0.00017 2.37137 61 C 9 S Cor( 1S) 1.99942 -10.25526 62 C 9 S Val( 2S) 1.20595 -0.52899 63 C 9 S Ryd( 3S) 0.00142 1.00830 64 C 9 S Ryd( 4S) 0.00001 4.10827 65 C 9 px Val( 2p) 1.28200 -0.31706 66 C 9 px Ryd( 3p) 0.00146 0.48997 67 C 9 py Val( 2p) 1.28200 -0.31706 68 C 9 py Ryd( 3p) 0.00146 0.48997 69 C 9 pz Val( 2p) 1.28200 -0.31706 70 C 9 pz Ryd( 3p) 0.00146 0.48997 71 C 9 dxy Ryd( 3d) 0.00094 2.23942 72 C 9 dxz Ryd( 3d) 0.00094 2.23942 73 C 9 dyz Ryd( 3d) 0.00094 2.23942 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75466 75 C 9 dz2 Ryd( 3d) 0.00010 1.75466 76 H 10 S Val( 1S) 0.70113 -0.07623 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00014 2.35320 79 H 10 py Ryd( 2p) 0.00017 2.37137 80 H 10 pz Ryd( 2p) 0.00017 2.37137 81 H 11 S Val( 1S) 0.70113 -0.07623 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00017 2.37137 84 H 11 py Ryd( 2p) 0.00014 2.35320 85 H 11 pz Ryd( 2p) 0.00017 2.37137 86 H 12 S Val( 1S) 0.70113 -0.07623 87 H 12 S Ryd( 2S) 0.00056 0.49628 88 H 12 px Ryd( 2p) 0.00017 2.37137 89 H 12 py Ryd( 2p) 0.00017 2.37137 90 H 12 pz Ryd( 2p) 0.00014 2.35320 91 C 13 S Cor( 1S) 1.99942 -10.25526 92 C 13 S Val( 2S) 1.20595 -0.52899 93 C 13 S Ryd( 3S) 0.00142 1.00830 94 C 13 S Ryd( 4S) 0.00001 4.10827 95 C 13 px Val( 2p) 1.28200 -0.31706 96 C 13 px Ryd( 3p) 0.00146 0.48997 97 C 13 py Val( 2p) 1.28200 -0.31706 98 C 13 py Ryd( 3p) 0.00146 0.48997 99 C 13 pz Val( 2p) 1.28200 -0.31706 100 C 13 pz Ryd( 3p) 0.00146 0.48997 101 C 13 dxy Ryd( 3d) 0.00094 2.23942 102 C 13 dxz Ryd( 3d) 0.00094 2.23942 103 C 13 dyz Ryd( 3d) 0.00094 2.23942 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75466 105 C 13 dz2 Ryd( 3d) 0.00010 1.75466 106 H 14 S Val( 1S) 0.70113 -0.07623 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00017 2.37137 109 H 14 py Ryd( 2p) 0.00017 2.37137 110 H 14 pz Ryd( 2p) 0.00014 2.35320 111 H 15 S Val( 1S) 0.70113 -0.07623 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00014 2.35320 114 H 15 py Ryd( 2p) 0.00017 2.37137 115 H 15 pz Ryd( 2p) 0.00017 2.37137 116 H 16 S Val( 1S) 0.70113 -0.07623 117 H 16 S Ryd( 2S) 0.00056 0.49628 118 H 16 px Ryd( 2p) 0.00017 2.37137 119 H 16 py Ryd( 2p) 0.00014 2.35320 120 H 16 pz Ryd( 2p) 0.00017 2.37137 121 P 17 S Cor( 1S) 2.00000 -76.49152 122 P 17 S Cor( 2S) 1.99865 -7.46650 123 P 17 S Val( 3S) 1.03678 -0.56879 124 P 17 S Ryd( 4S) 0.00204 0.50109 125 P 17 S Ryd( 5S) 0.00000 3.25277 126 P 17 px Cor( 2p) 1.99983 -4.96013 127 P 17 px Val( 3p) 0.75051 -0.24746 128 P 17 px Ryd( 4p) 0.00056 0.22889 129 P 17 py Cor( 2p) 1.99983 -4.96013 130 P 17 py Val( 3p) 0.75051 -0.24746 131 P 17 py Ryd( 4p) 0.00056 0.22889 132 P 17 pz Cor( 2p) 1.99983 -4.96013 133 P 17 pz Val( 3p) 0.75051 -0.24746 134 P 17 pz Ryd( 4p) 0.00056 0.22889 135 P 17 dxy Ryd( 3d) 0.01133 0.87842 136 P 17 dxz Ryd( 3d) 0.01133 0.87842 137 P 17 dyz Ryd( 3d) 0.01133 0.87842 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65137 139 P 17 dz2 Ryd( 3d) 0.00449 0.65137 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06020 1.99942 5.05196 0.00882 7.06020 H 2 0.29783 0.00000 0.70113 0.00104 0.70217 H 3 0.29783 0.00000 0.70113 0.00104 0.70217 H 4 0.29783 0.00000 0.70113 0.00104 0.70217 C 5 -1.06020 1.99942 5.05196 0.00882 7.06020 H 6 0.29783 0.00000 0.70113 0.00104 0.70217 H 7 0.29783 0.00000 0.70113 0.00104 0.70217 H 8 0.29783 0.00000 0.70113 0.00104 0.70217 C 9 -1.06020 1.99942 5.05196 0.00882 7.06020 H 10 0.29783 0.00000 0.70113 0.00104 0.70217 H 11 0.29783 0.00000 0.70113 0.00104 0.70217 H 12 0.29783 0.00000 0.70113 0.00104 0.70217 C 13 -1.06020 1.99942 5.05196 0.00882 7.06020 H 14 0.29783 0.00000 0.70113 0.00104 0.70217 H 15 0.29783 0.00000 0.70113 0.00104 0.70217 H 16 0.29783 0.00000 0.70113 0.00104 0.70217 P 17 1.66689 9.99814 3.28830 0.04667 13.33311 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09451 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90549 ( 99.8110% of 50) Natural Rydberg Basis 0.09451 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) 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 49.72315 0.27685 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72735 ( 99.148% of 32) ================== ============================ Total Lewis 49.72315 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22652 ( 0.453% of 50) Rydberg non-Lewis 0.05033 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27685 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 2. (1.98384) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98384) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98384) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98384) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98384) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98384) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98384) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98031) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98384) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98384) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3465 0.0106 0.3465 0.0106 0.3465 0.0962 0.0962 0.0962 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1433 0.0021 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1433 29. (0.00016) RY*( 4) C 1 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2580 0.2580 0.2580 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.93( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1671 -0.0989 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.87( 95.43%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1671 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.87( 95.43%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1671 -0.0989 -0.0989 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.87( 95.43%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3465 -0.0106 -0.3465 0.0106 0.3465 0.0962 -0.0962 -0.0962 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1433 -0.0021 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1433 51. (0.00016) RY*( 4) C 5 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2580 -0.2580 -0.2580 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.93( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1671 -0.0989 59. (0.00007) RY*( 2) H 6 s( 4.57%)p20.87( 95.43%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.0989 -0.1671 63. (0.00007) RY*( 2) H 7 s( 4.57%)p20.87( 95.43%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 0.0989 -0.0989 67. (0.00007) RY*( 2) H 8 s( 4.57%)p20.87( 95.43%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3465 0.0106 0.3465 -0.0106 -0.3465 -0.0962 0.0962 -0.0962 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1433 0.0021 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1433 73. (0.00016) RY*( 4) C 9 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2580 0.2580 -0.2580 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.93( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 -0.0989 0.0989 81. (0.00007) RY*( 2) H 10 s( 4.57%)p20.87( 95.43%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1671 0.0989 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.87( 95.43%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.0989 0.1671 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.87( 95.43%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3465 -0.0106 -0.3465 -0.0106 -0.3465 -0.0962 -0.0962 0.0962 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1433 -0.0021 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1433 95. (0.00016) RY*( 4) C 13 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2580 -0.2580 0.2580 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.93( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.0989 0.1671 103. (0.00007) RY*( 2) H 14 s( 4.57%)p20.87( 95.43%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1671 0.0989 0.0989 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.87( 95.43%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.1671 0.0989 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.87( 95.43%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.49( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.49( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.49( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00449) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00449) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.1209 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1209 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.1209 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.43%) 0.6359* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.43%) 0.6359* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04345) BD*( 1) C 9 - P 17 ( 40.43%) 0.6359* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6359* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 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 ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 315.5 54.0 316.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.5 126.0 226.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.5 126.0 43.4 1.0 -- -- -- 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 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98384 -0.69149 135(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69149 131(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69149 139(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78618 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69149 139(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69149 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69149 135(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78618 127(g),135(g),139(g),125(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69149 131(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69149 127(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69149 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78618 127(g),131(g),139(g),124(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69149 135(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69149 127(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69149 131(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78618 127(g),131(g),135(g),126(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25524 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25524 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25524 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25524 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49151 22. CR ( 2) P 17 1.99865 -7.46625 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96014 24. CR ( 4) P 17 1.99983 -4.96014 25. CR ( 5) P 17 1.99983 -4.96014 26. RY*( 1) C 1 0.00114 0.96578 27. RY*( 2) C 1 0.00094 0.65363 28. RY*( 3) C 1 0.00094 0.65363 29. RY*( 4) C 1 0.00016 0.83819 30. RY*( 5) C 1 0.00001 4.05541 31. RY*( 6) C 1 0.00001 2.03312 32. RY*( 7) C 1 0.00001 2.04859 33. RY*( 8) C 1 0.00001 2.05976 34. RY*( 9) C 1 0.00001 1.74786 35. RY*( 10) C 1 0.00001 1.74782 36. RY*( 1) H 2 0.00059 0.56861 37. RY*( 2) H 2 0.00007 2.06277 38. RY*( 3) H 2 0.00005 2.14042 39. RY*( 4) H 2 0.00000 2.81568 40. RY*( 1) H 3 0.00059 0.56861 41. RY*( 2) H 3 0.00007 2.06277 42. RY*( 3) H 3 0.00005 2.14042 43. RY*( 4) H 3 0.00000 2.81568 44. RY*( 1) H 4 0.00059 0.56861 45. RY*( 2) H 4 0.00007 2.06277 46. RY*( 3) H 4 0.00005 2.14042 47. RY*( 4) H 4 0.00000 2.81568 48. RY*( 1) C 5 0.00114 0.96578 49. RY*( 2) C 5 0.00094 0.65363 50. RY*( 3) C 5 0.00094 0.65363 51. RY*( 4) C 5 0.00016 0.83819 52. RY*( 5) C 5 0.00001 4.05541 53. RY*( 6) C 5 0.00001 2.03312 54. RY*( 7) C 5 0.00001 2.04859 55. RY*( 8) C 5 0.00001 2.05976 56. RY*( 9) C 5 0.00001 1.74786 57. RY*( 10) C 5 0.00001 1.74782 58. RY*( 1) H 6 0.00059 0.56861 59. RY*( 2) H 6 0.00007 2.06277 60. RY*( 3) H 6 0.00005 2.14042 61. RY*( 4) H 6 0.00000 2.81568 62. RY*( 1) H 7 0.00059 0.56861 63. RY*( 2) H 7 0.00007 2.06277 64. RY*( 3) H 7 0.00005 2.14042 65. RY*( 4) H 7 0.00000 2.81568 66. RY*( 1) H 8 0.00059 0.56861 67. RY*( 2) H 8 0.00007 2.06277 68. RY*( 3) H 8 0.00005 2.14042 69. RY*( 4) H 8 0.00000 2.81568 70. RY*( 1) C 9 0.00114 0.96578 71. RY*( 2) C 9 0.00094 0.65363 72. RY*( 3) C 9 0.00094 0.65363 73. RY*( 4) C 9 0.00016 0.83819 74. RY*( 5) C 9 0.00001 4.05541 75. RY*( 6) C 9 0.00001 2.03312 76. RY*( 7) C 9 0.00001 2.04859 77. RY*( 8) C 9 0.00001 2.05976 78. RY*( 9) C 9 0.00001 1.74786 79. RY*( 10) C 9 0.00001 1.74782 80. RY*( 1) H 10 0.00059 0.56861 81. RY*( 2) H 10 0.00007 2.06277 82. RY*( 3) H 10 0.00005 2.14042 83. RY*( 4) H 10 0.00000 2.81568 84. RY*( 1) H 11 0.00059 0.56861 85. RY*( 2) H 11 0.00007 2.06277 86. RY*( 3) H 11 0.00005 2.14042 87. RY*( 4) H 11 0.00000 2.81568 88. RY*( 1) H 12 0.00059 0.56861 89. RY*( 2) H 12 0.00007 2.06277 90. RY*( 3) H 12 0.00005 2.14042 91. RY*( 4) H 12 0.00000 2.81568 92. RY*( 1) C 13 0.00114 0.96578 93. RY*( 2) C 13 0.00094 0.65363 94. RY*( 3) C 13 0.00094 0.65363 95. RY*( 4) C 13 0.00016 0.83819 96. RY*( 5) C 13 0.00001 4.05541 97. RY*( 6) C 13 0.00001 2.03312 98. RY*( 7) C 13 0.00001 2.04859 99. RY*( 8) C 13 0.00001 2.05976 100. RY*( 9) C 13 0.00001 1.74786 101. RY*( 10) C 13 0.00001 1.74782 102. RY*( 1) H 14 0.00059 0.56861 103. RY*( 2) H 14 0.00007 2.06277 104. RY*( 3) H 14 0.00005 2.14042 105. RY*( 4) H 14 0.00000 2.81568 106. RY*( 1) H 15 0.00059 0.56861 107. RY*( 2) H 15 0.00007 2.06277 108. RY*( 3) H 15 0.00005 2.14042 109. RY*( 4) H 15 0.00000 2.81568 110. RY*( 1) H 16 0.00059 0.56861 111. RY*( 2) H 16 0.00007 2.06277 112. RY*( 3) H 16 0.00005 2.14042 113. RY*( 4) H 16 0.00000 2.81568 114. RY*( 1) P 17 0.00546 0.85511 115. RY*( 2) P 17 0.00546 0.85511 116. RY*( 3) P 17 0.00546 0.85511 117. RY*( 4) P 17 0.00449 0.65137 118. RY*( 5) P 17 0.00449 0.65137 119. RY*( 6) P 17 0.00204 0.50082 120. RY*( 7) P 17 0.00048 0.22987 121. RY*( 8) P 17 0.00048 0.22987 122. RY*( 9) P 17 0.00048 0.22987 123. RY*( 10) P 17 0.00000 3.25277 124. BD*( 1) C 1 - H 2 0.00439 0.27763 125. BD*( 1) C 1 - H 3 0.00439 0.27763 126. BD*( 1) C 1 - H 4 0.00439 0.27763 127. BD*( 1) C 1 - P 17 0.04345 0.03231 128. BD*( 1) C 5 - H 6 0.00439 0.27763 129. BD*( 1) C 5 - H 7 0.00439 0.27763 130. BD*( 1) C 5 - H 8 0.00439 0.27763 131. BD*( 1) C 5 - P 17 0.04345 0.03231 132. BD*( 1) C 9 - H 10 0.00439 0.27763 133. BD*( 1) C 9 - H 11 0.00439 0.27763 134. BD*( 1) C 9 - H 12 0.00439 0.27763 135. BD*( 1) C 9 - P 17 0.04345 0.03231 136. BD*( 1) C 13 - H 14 0.00439 0.27763 137. BD*( 1) C 13 - H 15 0.00439 0.27763 138. BD*( 1) C 13 - H 16 0.00439 0.27763 139. BD*( 1) C 13 - P 17 0.04345 0.03231 ------------------------------- Total Lewis 49.72315 ( 99.4463%) Valence non-Lewis 0.22652 ( 0.4530%) Rydberg non-Lewis 0.05033 ( 0.1007%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 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 --- 0.0010 0.0012 0.0015 50.3813 50.3813 50.3813 Low frequencies --- 185.7545 210.8019 210.8019 Diagonal vibrational polarizability: 3.5441608 3.5441609 3.5441608 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 A2 T1 T1 Frequencies -- 185.7545 210.7460 210.7460 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0205 0.0268 0.0268 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 0.01 -0.02 0.01 -0.01 0.00 0.01 2 1 0.20 0.00 -0.20 0.01 -0.04 0.00 -0.31 0.00 0.31 3 1 -0.20 0.20 0.00 0.01 -0.01 0.02 0.29 -0.29 0.02 4 1 0.00 -0.20 0.20 0.02 -0.03 0.02 -0.02 0.29 -0.29 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.01 6 1 -0.20 0.00 -0.20 -0.30 0.00 -0.30 -0.01 -0.04 -0.01 7 1 0.20 -0.20 0.00 0.28 -0.28 -0.02 0.03 -0.03 -0.02 8 1 0.00 0.20 0.20 -0.02 0.28 0.28 0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 0.00 0.01 10 1 0.00 -0.20 -0.20 0.02 0.02 0.02 -0.02 -0.27 -0.27 11 1 -0.20 0.00 0.20 0.00 0.04 0.00 -0.29 0.00 0.29 12 1 0.20 0.20 0.00 0.02 0.02 0.02 0.27 0.27 0.02 13 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 -0.01 14 1 -0.20 -0.20 0.00 0.28 0.29 -0.02 0.01 0.01 -0.02 15 1 0.00 0.20 -0.20 -0.02 -0.29 0.28 0.02 0.03 -0.02 16 1 0.20 0.00 0.20 -0.30 0.00 -0.30 0.01 0.04 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 210.7460 226.7203 226.7203 Red. masses -- 1.0255 2.3524 2.3524 Frc consts -- 0.0268 0.0712 0.0712 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.14 -0.07 -0.12 0.00 0.12 2 1 0.17 0.00 -0.17 0.00 0.29 0.00 -0.17 0.00 0.17 3 1 -0.20 0.20 0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 4 1 -0.03 -0.20 0.20 -0.15 0.15 -0.15 -0.25 -0.09 0.09 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 0.19 0.00 0.19 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.22 0.22 -0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 8 1 -0.02 -0.22 -0.22 0.15 -0.15 -0.15 0.25 0.09 0.09 9 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 10 1 0.02 -0.22 -0.22 0.15 0.15 0.15 0.25 -0.09 -0.09 11 1 -0.20 0.00 0.20 0.00 0.29 0.00 0.17 0.00 -0.17 12 1 0.22 0.22 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 13 6 0.01 0.00 0.01 -0.07 -0.14 0.07 -0.12 0.00 -0.12 14 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 15 1 0.03 -0.20 0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 16 1 -0.18 0.00 -0.18 0.00 -0.29 0.00 -0.17 0.00 -0.17 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 269.8320 269.8320 269.8320 Red. masses -- 2.4721 2.4721 2.4721 Frc consts -- 0.1060 0.1060 0.1060 IR Inten -- 1.8003 1.8003 1.8003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.10 0.04 0.14 0.02 -0.10 0.01 0.11 2 1 -0.01 0.24 -0.01 0.11 0.28 0.09 -0.18 0.02 0.19 3 1 -0.20 0.06 -0.19 -0.04 0.14 -0.06 -0.05 0.15 0.31 4 1 -0.19 0.06 -0.20 -0.03 0.15 -0.05 -0.32 -0.13 0.04 5 6 -0.10 0.05 0.10 -0.11 -0.01 -0.10 0.03 0.14 -0.04 6 1 0.00 0.25 0.01 -0.19 -0.01 -0.18 0.09 0.27 -0.11 7 1 -0.20 0.06 0.20 -0.05 0.13 -0.31 -0.04 0.15 0.02 8 1 -0.19 0.06 0.20 -0.32 -0.15 -0.04 -0.06 0.13 0.04 9 6 0.10 0.06 0.10 0.04 -0.14 0.03 -0.10 -0.01 0.11 10 1 0.19 0.06 0.20 -0.02 -0.15 -0.04 -0.31 0.13 0.04 11 1 0.00 0.26 0.00 0.11 -0.27 0.09 -0.18 -0.02 0.19 12 1 0.20 0.06 0.19 -0.03 -0.13 -0.05 -0.05 -0.15 0.31 13 6 0.10 0.05 -0.10 -0.11 0.01 -0.11 0.03 -0.14 -0.04 14 1 0.20 0.06 -0.19 -0.04 -0.13 -0.32 -0.04 -0.15 0.02 15 1 0.20 0.06 -0.20 -0.31 0.15 -0.05 -0.06 -0.13 0.04 16 1 0.01 0.25 0.00 -0.19 0.02 -0.18 0.09 -0.27 -0.11 17 15 0.00 -0.13 0.00 0.09 0.00 0.10 0.10 0.00 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.3775 760.4020 760.4020 Red. masses -- 3.8949 3.6091 3.6091 Frc consts -- 0.8662 1.2295 1.2295 IR Inten -- 0.0000 4.3715 4.3715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.02 0.04 -0.02 0.19 0.19 0.19 2 1 -0.14 -0.14 -0.14 -0.14 -0.21 -0.14 0.19 0.19 0.19 3 1 -0.14 -0.14 -0.14 0.13 0.02 0.11 0.19 0.20 0.20 4 1 -0.14 -0.14 -0.14 0.11 0.02 0.13 0.17 0.18 0.18 5 6 0.15 0.15 -0.15 -0.12 -0.06 0.08 0.04 0.03 -0.09 6 1 0.14 0.14 -0.14 -0.15 -0.23 0.23 0.18 0.16 -0.07 7 1 0.14 0.14 -0.14 -0.06 -0.17 0.13 -0.09 -0.08 0.15 8 1 0.14 0.14 -0.14 0.09 0.01 -0.05 0.15 0.18 -0.06 9 6 0.15 -0.15 0.15 0.19 -0.16 0.19 0.04 -0.10 0.04 10 1 0.14 -0.14 0.14 0.14 -0.17 0.14 0.15 -0.07 0.18 11 1 0.14 -0.14 0.14 0.23 -0.25 0.23 -0.08 0.14 -0.07 12 1 0.14 -0.14 0.14 0.14 -0.18 0.14 0.19 -0.09 0.17 13 6 -0.15 0.15 0.15 0.08 -0.06 -0.12 -0.11 0.05 0.05 14 1 -0.14 0.14 0.14 -0.05 0.01 0.09 -0.09 0.20 0.18 15 1 -0.14 0.14 0.14 0.12 -0.17 -0.06 0.13 -0.06 -0.06 16 1 -0.14 0.14 0.14 0.22 -0.23 -0.15 -0.08 0.17 0.19 17 15 0.00 0.00 0.00 -0.07 0.15 -0.07 -0.09 -0.10 -0.11 13 14 15 T2 T1 T1 Frequencies -- 760.4020 830.4590 830.4590 Red. masses -- 3.6091 1.1718 1.1718 Frc consts -- 1.2295 0.4762 0.4762 IR Inten -- 4.3715 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.05 -0.01 -0.03 0.04 0.04 -0.05 0.01 2 1 0.08 0.01 -0.06 0.16 0.15 0.04 0.17 0.30 0.23 3 1 -0.08 -0.15 -0.17 -0.16 -0.13 -0.23 -0.17 0.07 -0.08 4 1 0.20 0.17 0.10 0.08 0.13 -0.04 -0.23 -0.07 -0.23 5 6 0.14 0.18 -0.15 0.01 -0.05 -0.04 -0.04 0.03 -0.01 6 1 0.08 0.04 -0.07 0.23 0.30 -0.17 -0.04 -0.15 0.16 7 1 0.23 0.16 -0.21 -0.23 -0.07 0.23 0.04 -0.14 0.08 8 1 0.22 0.17 -0.24 -0.07 0.07 0.17 0.23 0.14 -0.16 9 6 -0.03 -0.01 0.04 -0.01 0.03 0.04 0.04 0.05 0.01 10 1 0.20 -0.16 0.10 0.07 -0.13 -0.04 -0.23 0.07 -0.23 11 1 0.06 0.01 -0.07 0.16 -0.15 0.04 0.16 -0.30 0.23 12 1 -0.08 0.15 -0.18 -0.16 0.13 -0.23 -0.16 -0.07 -0.07 13 6 0.14 -0.18 -0.14 0.01 0.05 -0.04 -0.04 -0.03 -0.01 14 1 0.23 -0.15 -0.20 -0.23 0.07 0.23 0.04 0.13 0.07 15 1 0.22 -0.17 -0.23 -0.08 -0.07 0.17 0.23 -0.13 -0.16 16 1 0.07 -0.02 -0.06 0.23 -0.30 -0.17 -0.04 0.15 0.16 17 15 -0.13 -0.01 0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.4590 976.9924 976.9924 Red. masses -- 1.1718 1.2966 1.2966 Frc consts -- 0.4762 0.7292 0.7292 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.06 0.00 -0.06 0.03 -0.07 0.03 2 1 0.11 0.00 -0.11 -0.10 0.00 0.10 0.19 0.26 0.19 3 1 -0.10 -0.21 -0.24 0.12 0.22 0.23 -0.18 -0.01 -0.13 4 1 0.24 0.21 0.11 -0.23 -0.22 -0.11 -0.13 -0.01 -0.18 5 6 -0.04 0.00 -0.04 -0.06 0.00 -0.06 -0.03 0.07 0.03 6 1 0.11 0.00 0.11 0.10 0.00 0.10 -0.19 -0.26 0.19 7 1 -0.11 -0.21 0.24 -0.12 -0.22 0.23 0.18 0.01 -0.13 8 1 0.24 0.21 -0.11 0.23 0.22 -0.11 0.13 0.01 -0.18 9 6 0.04 0.00 -0.04 -0.06 0.00 0.06 -0.03 -0.07 -0.03 10 1 -0.24 0.21 -0.10 0.23 -0.22 0.11 0.13 -0.01 0.18 11 1 -0.11 0.00 0.10 0.10 0.00 -0.10 -0.19 0.26 -0.19 12 1 0.11 -0.21 0.24 -0.12 0.22 -0.23 0.18 -0.01 0.13 13 6 0.04 0.00 0.04 0.06 0.00 0.06 0.03 0.07 -0.03 14 1 0.11 -0.21 -0.24 0.12 -0.22 -0.23 -0.18 0.01 0.13 15 1 -0.24 0.21 0.11 -0.23 0.22 0.11 -0.13 0.01 0.18 16 1 -0.11 0.00 -0.11 -0.10 0.00 -0.10 0.19 -0.26 -0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2399 1013.2399 1013.2399 Red. masses -- 1.5967 1.5967 1.5967 Frc consts -- 0.9658 0.9658 0.9658 IR Inten -- 77.6219 77.6219 77.6219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.07 -0.03 0.08 -0.03 0.04 -0.02 0.03 2 1 0.15 0.01 -0.14 -0.19 -0.26 -0.19 0.12 0.17 0.14 3 1 -0.13 -0.26 -0.27 0.22 0.01 0.16 -0.08 0.04 -0.02 4 1 0.27 0.27 0.12 0.15 0.00 0.22 -0.05 0.02 -0.09 5 6 -0.04 0.03 0.04 -0.03 0.08 0.01 0.07 0.01 0.07 6 1 -0.16 -0.21 0.15 -0.15 -0.23 0.18 -0.16 -0.02 -0.12 7 1 0.12 -0.02 -0.07 0.19 -0.03 -0.11 0.15 0.27 -0.28 8 1 0.05 -0.04 -0.11 0.18 0.05 -0.22 -0.25 -0.26 0.10 9 6 -0.07 0.00 0.07 0.02 0.07 0.02 0.05 0.04 0.04 10 1 0.26 -0.27 0.12 -0.14 0.02 -0.19 -0.09 -0.02 -0.15 11 1 0.15 -0.01 -0.13 0.14 -0.20 0.15 0.17 -0.24 0.18 12 1 -0.13 0.27 -0.27 -0.19 0.01 -0.14 -0.13 -0.04 -0.07 13 6 -0.04 -0.03 0.04 0.01 0.08 -0.03 0.08 0.01 0.07 14 1 0.11 0.02 -0.07 -0.23 0.05 0.18 0.09 -0.26 -0.24 15 1 0.04 0.04 -0.10 -0.11 -0.03 0.19 -0.29 0.26 0.16 16 1 -0.16 0.21 0.15 0.19 -0.23 -0.15 -0.11 -0.04 -0.17 17 15 0.06 0.00 -0.07 0.01 -0.09 0.01 -0.07 -0.01 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1364.4410 1364.4410 1364.4410 Red. masses -- 1.2027 1.2027 1.2027 Frc consts -- 1.3192 1.3192 1.3192 IR Inten -- 21.0617 21.0617 21.0617 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.04 -0.04 -0.05 0.04 0.05 0.04 2 1 -0.08 -0.14 -0.05 0.12 0.28 0.12 -0.12 -0.28 -0.13 3 1 -0.07 -0.05 -0.15 0.13 0.12 0.28 -0.11 -0.13 -0.28 4 1 -0.14 -0.07 -0.06 0.28 0.11 0.14 -0.28 -0.13 -0.11 5 6 0.06 0.06 -0.06 0.02 0.02 -0.02 0.02 0.03 -0.02 6 1 -0.16 -0.37 0.15 -0.04 -0.13 0.07 -0.07 -0.15 0.07 7 1 -0.17 -0.15 0.37 -0.05 -0.07 0.13 -0.05 -0.08 0.16 8 1 -0.37 -0.16 0.16 -0.14 -0.05 0.06 -0.16 -0.08 0.05 9 6 0.01 -0.01 0.01 -0.06 0.06 -0.06 -0.03 0.03 -0.03 10 1 -0.05 0.03 -0.02 0.37 -0.15 0.17 0.19 -0.10 0.07 11 1 -0.04 0.06 -0.01 0.16 -0.37 0.16 0.09 -0.19 0.08 12 1 -0.04 0.01 -0.06 0.17 -0.16 0.37 0.07 -0.09 0.19 13 6 0.05 -0.04 -0.04 0.00 -0.01 -0.01 -0.05 0.05 0.05 14 1 -0.13 0.11 0.28 -0.02 0.03 0.04 0.12 -0.15 -0.31 15 1 -0.28 0.11 0.13 -0.05 0.00 0.03 0.32 -0.14 -0.13 16 1 -0.12 0.28 0.11 0.00 0.04 0.04 0.14 -0.31 -0.14 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1386.4238 1456.6146 1456.6146 Red. masses -- 1.1858 1.0483 1.0483 Frc consts -- 1.3430 1.3105 1.3105 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.02 -0.02 0.00 0.00 0.02 -0.02 2 1 0.11 0.24 0.11 -0.18 -0.16 0.06 -0.09 0.13 0.19 3 1 0.11 0.11 0.24 -0.26 0.27 0.01 0.05 -0.16 -0.14 4 1 0.24 0.11 0.11 0.14 0.21 -0.10 0.01 -0.24 0.25 5 6 0.04 0.04 -0.04 -0.02 0.02 0.00 0.00 0.02 0.02 6 1 -0.11 -0.24 0.11 0.19 0.13 0.09 -0.05 0.16 -0.17 7 1 -0.11 -0.11 0.24 0.25 -0.24 -0.01 0.10 -0.21 0.14 8 1 -0.24 -0.11 0.11 -0.14 -0.16 -0.05 -0.02 -0.27 -0.26 9 6 0.04 -0.04 0.04 0.02 0.02 0.00 0.00 -0.02 -0.02 10 1 -0.24 0.11 -0.11 0.14 -0.21 -0.10 0.02 0.24 0.25 11 1 -0.11 0.24 -0.11 -0.17 0.16 0.05 -0.09 -0.13 0.19 12 1 -0.11 0.11 -0.24 -0.26 -0.27 0.02 0.05 0.16 -0.14 13 6 -0.04 0.04 0.04 -0.02 -0.02 0.00 0.00 -0.02 0.02 14 1 0.11 -0.11 -0.24 0.25 0.24 -0.02 0.10 0.21 0.14 15 1 0.24 -0.11 -0.11 -0.14 0.16 -0.05 -0.01 0.27 -0.26 16 1 0.11 -0.24 -0.11 0.19 -0.13 0.09 -0.06 -0.16 -0.18 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1456.6146 1463.5777 1463.5777 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3105 1.3154 1.3154 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.02 0.00 -0.02 -0.01 0.02 -0.01 2 1 0.25 0.00 -0.26 -0.25 0.00 0.25 0.07 0.17 0.07 3 1 0.18 -0.07 0.14 -0.19 0.07 -0.14 0.19 -0.25 -0.08 4 1 -0.14 0.08 -0.18 0.15 -0.07 0.18 -0.08 -0.25 0.19 5 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.01 -0.02 -0.01 6 1 0.26 0.00 0.26 0.25 0.00 0.25 -0.07 -0.17 0.07 7 1 0.18 -0.07 -0.14 0.19 -0.07 -0.14 -0.19 0.25 -0.08 8 1 -0.14 0.07 0.18 -0.15 0.07 0.18 0.08 0.25 0.19 9 6 0.02 0.00 -0.02 -0.02 0.00 0.02 0.01 0.02 0.01 10 1 0.14 0.07 0.18 -0.15 -0.07 -0.18 0.08 -0.25 -0.19 11 1 -0.26 0.00 0.26 0.25 0.00 -0.25 -0.07 0.17 -0.07 12 1 -0.18 -0.08 -0.14 0.19 0.07 0.14 -0.19 -0.25 0.08 13 6 0.02 0.00 0.02 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.18 -0.07 0.14 -0.19 -0.07 0.14 0.19 0.25 0.08 15 1 0.14 0.07 -0.18 0.15 0.07 -0.18 -0.08 0.25 -0.19 16 1 -0.25 0.00 -0.25 -0.25 0.00 -0.25 0.07 -0.17 -0.07 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.7964 1481.7964 1481.7964 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3464 1.3464 1.3464 IR Inten -- 25.4755 25.4755 25.4755 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 2 1 -0.31 -0.01 0.31 -0.04 -0.12 -0.06 -0.07 -0.17 -0.07 3 1 -0.23 0.09 -0.18 -0.13 0.20 0.09 -0.17 0.23 0.07 4 1 0.19 -0.07 0.22 0.08 0.21 -0.14 0.07 0.23 -0.18 5 6 0.01 -0.02 0.00 0.02 0.00 0.02 0.01 -0.02 -0.01 6 1 -0.05 -0.11 0.04 -0.31 -0.01 -0.30 -0.05 -0.18 0.10 7 1 -0.13 0.19 -0.07 -0.24 0.09 0.18 -0.17 0.24 -0.09 8 1 0.08 0.18 0.12 0.19 -0.06 -0.22 0.06 0.25 0.20 9 6 0.02 0.00 -0.02 0.00 0.02 0.00 -0.01 -0.02 -0.01 10 1 0.18 0.08 0.23 0.06 -0.17 -0.11 -0.08 0.26 0.19 11 1 -0.31 0.00 0.31 -0.03 0.09 -0.05 0.08 -0.19 0.07 12 1 -0.23 -0.08 -0.18 -0.10 -0.16 0.07 0.20 0.26 -0.08 13 6 0.01 0.02 0.00 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.13 -0.18 -0.07 -0.21 -0.05 0.19 0.21 0.26 0.06 15 1 0.08 -0.18 0.11 0.17 0.11 -0.25 -0.09 0.24 -0.17 16 1 -0.05 0.11 0.03 -0.30 -0.02 -0.31 0.10 -0.18 -0.05 17 15 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 34 35 36 T2 T2 T2 Frequencies -- 3064.6247 3064.6247 3064.6247 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7164 5.7164 5.7164 IR Inten -- 4.8624 4.8624 4.8624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.02 0.02 2 1 0.16 -0.16 0.16 0.07 -0.07 0.07 -0.23 0.23 -0.23 3 1 0.16 0.16 -0.16 0.07 0.07 -0.07 -0.23 -0.23 0.23 4 1 -0.16 0.16 0.16 -0.07 0.07 0.07 0.24 -0.23 -0.23 5 6 -0.02 -0.01 0.02 0.02 0.02 -0.02 0.00 0.01 -0.01 6 1 0.18 -0.19 -0.18 -0.21 0.22 0.21 -0.06 0.06 0.06 7 1 0.18 0.18 0.18 -0.22 -0.22 -0.22 -0.06 -0.06 -0.06 8 1 -0.18 0.18 -0.18 0.22 -0.21 0.21 0.07 -0.06 0.06 9 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.02 -0.02 0.02 10 1 0.17 0.17 -0.17 -0.04 -0.04 0.04 0.23 0.23 -0.23 11 1 -0.17 -0.18 -0.17 0.05 0.05 0.05 -0.22 -0.23 -0.22 12 1 -0.17 0.17 0.17 0.05 -0.05 -0.05 -0.22 0.22 0.23 13 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.00 0.00 -0.01 14 1 -0.15 0.15 -0.15 -0.24 0.24 -0.24 -0.05 0.05 -0.05 15 1 0.15 0.15 0.15 0.24 0.24 0.24 0.06 0.06 0.06 16 1 -0.15 -0.16 0.15 -0.24 -0.24 0.24 -0.06 -0.06 0.06 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3066.3438 3158.5215 3158.5215 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7243 6.5001 6.5001 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.17 0.17 -0.17 -0.01 0.00 0.00 0.24 -0.23 0.24 3 1 -0.17 -0.17 0.17 0.20 0.21 -0.20 -0.12 -0.11 0.11 4 1 0.17 -0.17 -0.17 0.20 -0.21 -0.20 0.12 -0.11 -0.12 5 6 -0.01 -0.01 0.01 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.17 -0.17 -0.17 0.01 0.00 0.00 -0.24 0.23 0.24 7 1 0.17 0.17 0.17 -0.20 -0.21 -0.20 0.12 0.11 0.11 8 1 -0.17 0.17 -0.17 -0.20 0.21 -0.20 -0.12 0.11 -0.12 9 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.17 -0.17 0.17 -0.20 -0.21 0.20 -0.12 -0.11 0.12 11 1 0.17 0.17 0.17 0.01 0.00 0.00 -0.24 -0.23 -0.24 12 1 0.17 -0.17 -0.17 -0.20 0.21 0.20 0.12 -0.11 -0.11 13 6 0.01 -0.01 -0.01 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 -0.17 0.17 -0.17 0.20 -0.21 0.20 -0.12 0.11 -0.11 15 1 0.17 0.17 0.17 0.20 0.21 0.20 0.12 0.11 0.12 16 1 -0.17 -0.17 0.17 -0.01 0.00 0.00 0.24 0.23 -0.24 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3159.0569 3159.0569 3159.0569 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4902 6.4902 6.4902 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.02 0.05 -0.03 0.03 0.00 -0.03 2 1 -0.04 0.05 -0.05 0.29 -0.28 0.29 0.00 0.00 -0.01 3 1 -0.12 -0.12 0.12 -0.17 -0.16 0.16 -0.20 -0.21 0.20 4 1 -0.16 0.17 0.17 0.12 -0.11 -0.12 -0.20 0.21 0.20 5 6 -0.03 0.05 0.02 0.02 0.01 0.03 0.03 0.00 0.03 6 1 0.29 -0.28 -0.29 0.05 -0.05 -0.04 0.01 0.00 0.01 7 1 -0.12 -0.11 -0.12 -0.17 -0.17 -0.16 -0.20 -0.21 -0.20 8 1 0.16 -0.16 0.17 -0.12 0.12 -0.12 -0.20 0.21 -0.20 9 6 0.03 0.01 -0.02 -0.02 -0.05 -0.03 -0.03 0.00 0.03 10 1 -0.16 -0.17 0.17 0.12 0.11 -0.13 0.20 0.21 -0.20 11 1 -0.04 -0.05 -0.05 0.29 0.28 0.29 -0.01 0.00 0.00 12 1 -0.12 0.12 0.12 -0.17 0.16 0.16 0.20 -0.21 -0.20 13 6 -0.03 -0.05 0.02 0.02 -0.01 0.03 -0.03 0.00 -0.03 14 1 -0.13 0.11 -0.12 -0.16 0.17 -0.16 0.20 -0.21 0.20 15 1 0.16 0.16 0.17 -0.12 -0.12 -0.12 0.20 0.21 0.20 16 1 0.29 0.28 -0.29 0.05 0.05 -0.04 -0.01 0.00 -0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3160.7206 3160.7206 3160.7206 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.5022 6.5022 6.5022 IR Inten -- 3.7178 3.7178 3.7178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 -0.04 0.02 0.01 0.02 -0.04 0.02 2 1 -0.11 0.10 -0.10 0.13 -0.13 0.14 -0.24 0.23 -0.23 3 1 0.25 0.25 -0.24 0.08 0.09 -0.09 0.13 0.12 -0.12 4 1 0.15 -0.16 -0.15 0.21 -0.22 -0.22 -0.12 0.12 0.12 5 6 0.01 0.02 0.04 -0.04 0.02 -0.02 0.02 -0.04 -0.02 6 1 0.14 -0.13 -0.13 0.10 -0.10 -0.11 -0.23 0.23 0.23 7 1 -0.22 -0.22 -0.21 0.15 0.16 0.15 0.12 0.11 0.12 8 1 -0.08 0.09 -0.08 0.24 -0.25 0.25 -0.12 0.12 -0.13 9 6 -0.02 0.02 0.04 -0.04 -0.02 0.01 -0.02 -0.04 -0.02 10 1 0.15 0.15 -0.15 0.21 0.22 -0.22 0.12 0.12 -0.13 11 1 -0.11 -0.10 -0.10 0.13 0.13 0.14 0.23 0.23 0.23 12 1 0.25 -0.25 -0.24 0.08 -0.09 -0.09 -0.12 0.11 0.12 13 6 0.01 -0.02 0.04 -0.04 -0.02 -0.02 -0.02 -0.04 0.02 14 1 -0.22 0.21 -0.21 0.15 -0.16 0.15 -0.13 0.12 -0.12 15 1 -0.09 -0.09 -0.08 0.24 0.25 0.25 0.12 0.11 0.12 16 1 0.14 0.13 -0.13 0.10 0.10 -0.11 0.23 0.23 -0.23 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.35363 545.35363 545.35363 X 0.00000 0.40614 0.91381 Y 0.00000 0.91381 -0.40614 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15882 0.15882 0.15882 Rotational constants (GHZ): 3.30930 3.30930 3.30930 Zero-point vibrational energy 402066.8 (Joules/Mol) 96.09627 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 267.26 303.22 303.22 303.22 326.20 (Kelvin) 326.20 388.23 388.23 388.23 883.95 1094.05 1094.05 1094.05 1194.84 1194.84 1194.84 1405.67 1405.67 1457.82 1457.82 1457.82 1963.12 1963.12 1963.12 1994.75 2095.74 2095.74 2095.74 2105.76 2105.76 2131.97 2131.97 2131.97 4409.31 4409.31 4409.31 4411.78 4544.40 4544.40 4545.17 4545.17 4545.17 4547.57 4547.57 4547.57 Zero-point correction= 0.153139 (Hartree/Particle) Thermal correction to Energy= 0.161504 Thermal correction to Enthalpy= 0.162448 Thermal correction to Gibbs Free Energy= 0.124231 Sum of electronic and zero-point Energies= -500.674033 Sum of electronic and thermal Energies= -500.665669 Sum of electronic and thermal Enthalpies= -500.664725 Sum of electronic and thermal Free Energies= -500.702942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.345 30.079 80.435 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.568 24.117 19.347 Vibration 1 0.632 1.859 2.270 Vibration 2 0.643 1.824 2.037 Vibration 3 0.643 1.824 2.037 Vibration 4 0.643 1.824 2.037 Vibration 5 0.650 1.800 1.905 Vibration 6 0.650 1.800 1.905 Vibration 7 0.674 1.729 1.597 Vibration 8 0.674 1.729 1.597 Vibration 9 0.674 1.729 1.597 Vibration 10 0.974 1.001 0.426 Q Log10(Q) Ln(Q) Total Bot 0.721026D-57 -57.142049 -131.574431 Total V=0 0.198119D+14 13.296925 30.617302 Vib (Bot) 0.175698D-68 -68.755233 -158.314775 Vib (Bot) 1 0.107909D+01 0.033058 0.076120 Vib (Bot) 2 0.942162D+00 -0.025874 -0.059578 Vib (Bot) 3 0.942162D+00 -0.025874 -0.059578 Vib (Bot) 4 0.942162D+00 -0.025874 -0.059578 Vib (Bot) 5 0.869967D+00 -0.060497 -0.139300 Vib (Bot) 6 0.869967D+00 -0.060497 -0.139300 Vib (Bot) 7 0.716290D+00 -0.144911 -0.333670 Vib (Bot) 8 0.716290D+00 -0.144911 -0.333670 Vib (Bot) 9 0.716290D+00 -0.144911 -0.333670 Vib (Bot) 10 0.239442D+00 -0.620800 -1.429444 Vib (V=0) 0.482771D+02 1.683741 3.876958 Vib (V=0) 1 0.168930D+01 0.227707 0.524316 Vib (V=0) 2 0.156662D+01 0.194962 0.448918 Vib (V=0) 3 0.156662D+01 0.194962 0.448918 Vib (V=0) 4 0.156662D+01 0.194962 0.448918 Vib (V=0) 5 0.150342D+01 0.177079 0.407740 Vib (V=0) 6 0.150342D+01 0.177079 0.407740 Vib (V=0) 7 0.137354D+01 0.137841 0.317391 Vib (V=0) 8 0.137354D+01 0.137841 0.317391 Vib (V=0) 9 0.137354D+01 0.137841 0.317391 Vib (V=0) 10 0.105438D+01 0.022995 0.052949 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120139D+05 4.079682 9.393816 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170361 0.000170361 0.000170361 2 1 -0.000034619 -0.000100753 -0.000034619 3 1 -0.000034619 -0.000034619 -0.000100753 4 1 -0.000100753 -0.000034619 -0.000034619 5 6 -0.000170361 -0.000170361 0.000170361 6 1 0.000034619 0.000100753 -0.000034619 7 1 0.000034619 0.000034619 -0.000100753 8 1 0.000100753 0.000034619 -0.000034619 9 6 -0.000170361 0.000170361 -0.000170361 10 1 0.000100753 -0.000034619 0.000034619 11 1 0.000034619 -0.000100753 0.000034619 12 1 0.000034619 -0.000034619 0.000100753 13 6 0.000170361 -0.000170361 -0.000170361 14 1 -0.000034619 0.000034619 0.000100753 15 1 -0.000100753 0.000034619 0.000034619 16 1 -0.000034619 0.000100753 0.000034619 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170361 RMS 0.000098901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. ITU= 0 Eigenvalues --- 0.00132 0.00176 0.00176 0.00176 0.00439 Eigenvalues --- 0.00439 0.00716 0.00716 0.00716 0.03905 Eigenvalues --- 0.03932 0.03932 0.03932 0.05294 0.05294 Eigenvalues --- 0.05294 0.06243 0.06243 0.09904 0.09904 Eigenvalues --- 0.09904 0.10187 0.10187 0.10187 0.11138 Eigenvalues --- 0.11138 0.16041 0.16041 0.16041 0.20348 Eigenvalues --- 0.35927 0.35927 0.35927 0.56716 0.65121 Eigenvalues --- 0.65121 0.65121 0.72813 0.72813 0.72813 Eigenvalues --- 0.83681 0.83681 0.83681 0.86603 0.86603 Angle between quadratic step and forces= 47.88 degrees. ClnCor: largest displacement from symmetrization is 5.84D-11 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.85D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98166 0.00017 0.00000 0.00023 0.00023 1.98189 Y1 1.98166 0.00017 0.00000 0.00023 0.00023 1.98189 Z1 1.98166 0.00017 0.00000 0.00023 0.00023 1.98189 X2 3.18107 -0.00003 0.00000 -0.00051 -0.00051 3.18056 Y2 0.80222 -0.00010 0.00000 -0.00128 -0.00128 0.80094 Z2 3.18107 -0.00003 0.00000 -0.00051 -0.00051 3.18056 X3 3.18107 -0.00003 0.00000 -0.00051 -0.00051 3.18056 Y3 3.18107 -0.00003 0.00000 -0.00051 -0.00051 3.18056 Z3 0.80222 -0.00010 0.00000 -0.00128 -0.00128 0.80094 X4 0.80222 -0.00010 0.00000 -0.00128 -0.00128 0.80094 Y4 3.18107 -0.00003 0.00000 -0.00051 -0.00051 3.18056 Z4 3.18107 -0.00003 0.00000 -0.00051 -0.00051 3.18056 X5 -1.98166 -0.00017 0.00000 -0.00023 -0.00023 -1.98189 Y5 -1.98166 -0.00017 0.00000 -0.00023 -0.00023 -1.98189 Z5 1.98166 0.00017 0.00000 0.00023 0.00023 1.98189 X6 -3.18107 0.00003 0.00000 0.00051 0.00051 -3.18056 Y6 -0.80222 0.00010 0.00000 0.00128 0.00128 -0.80094 Z6 3.18107 -0.00003 0.00000 -0.00051 -0.00051 3.18056 X7 -3.18107 0.00003 0.00000 0.00051 0.00051 -3.18056 Y7 -3.18107 0.00003 0.00000 0.00051 0.00051 -3.18056 Z7 0.80222 -0.00010 0.00000 -0.00128 -0.00128 0.80094 X8 -0.80222 0.00010 0.00000 0.00128 0.00128 -0.80094 Y8 -3.18107 0.00003 0.00000 0.00051 0.00051 -3.18056 Z8 3.18107 -0.00003 0.00000 -0.00051 -0.00051 3.18056 X9 -1.98166 -0.00017 0.00000 -0.00023 -0.00023 -1.98189 Y9 1.98166 0.00017 0.00000 0.00023 0.00023 1.98189 Z9 -1.98166 -0.00017 0.00000 -0.00023 -0.00023 -1.98189 X10 -0.80222 0.00010 0.00000 0.00128 0.00128 -0.80094 Y10 3.18107 -0.00003 0.00000 -0.00051 -0.00051 3.18056 Z10 -3.18107 0.00003 0.00000 0.00051 0.00051 -3.18056 X11 -3.18107 0.00003 0.00000 0.00051 0.00051 -3.18056 Y11 0.80222 -0.00010 0.00000 -0.00128 -0.00128 0.80094 Z11 -3.18107 0.00003 0.00000 0.00051 0.00051 -3.18056 X12 -3.18107 0.00003 0.00000 0.00051 0.00051 -3.18056 Y12 3.18107 -0.00003 0.00000 -0.00051 -0.00051 3.18056 Z12 -0.80222 0.00010 0.00000 0.00128 0.00128 -0.80094 X13 1.98166 0.00017 0.00000 0.00023 0.00023 1.98189 Y13 -1.98166 -0.00017 0.00000 -0.00023 -0.00023 -1.98189 Z13 -1.98166 -0.00017 0.00000 -0.00023 -0.00023 -1.98189 X14 3.18107 -0.00003 0.00000 -0.00051 -0.00051 3.18056 Y14 -3.18107 0.00003 0.00000 0.00051 0.00051 -3.18056 Z14 -0.80222 0.00010 0.00000 0.00128 0.00128 -0.80094 X15 0.80222 -0.00010 0.00000 -0.00128 -0.00128 0.80094 Y15 -3.18107 0.00003 0.00000 0.00051 0.00051 -3.18056 Z15 -3.18107 0.00003 0.00000 0.00051 0.00051 -3.18056 X16 3.18107 -0.00003 0.00000 -0.00051 -0.00051 3.18056 Y16 -0.80222 0.00010 0.00000 0.00128 0.00128 -0.80094 Z16 -3.18107 0.00003 0.00000 0.00051 0.00051 -3.18056 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001280 0.001800 YES RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-1.220282D-06 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-032|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| PP4717|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||p(ch3)4 frequency and MOs||1,1|C,1.04865,1.04865,1.04865|H,1 .683352,0.424516,1.683352|H,1.683352,1.683352,0.424516|H,0.424516,1.68 3352,1.683352|C,-1.04865,-1.04865,1.04865|H,-1.683352,-0.424516,1.6833 52|H,-1.683352,-1.683352,0.424516|H,-0.424516,-1.683352,1.683352|C,-1. 04865,1.04865,-1.04865|H,-0.424516,1.683352,-1.683352|H,-1.683352,0.42 4516,-1.683352|H,-1.683352,1.683352,-0.424516|C,1.04865,-1.04865,-1.04 865|H,1.683352,-1.683352,-0.424516|H,0.424516,-1.683352,-1.683352|H,1. 683352,-0.424516,-1.683352|P,0.,0.,0.||Version=EM64W-G09RevD.01|State= 1-A1|HF=-500.8271724|RMSD=7.734e-009|RMSF=9.890e-005|ZeroPoint=0.15313 92|Thermal=0.1615037|Dipole=0.,0.,0.|DipoleDeriv=-0.2698984,0.0056413, 0.0056413,0.0056413,-0.2698984,0.0056413,0.0056413,0.0056413,-0.269898 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 13:52:27 2019.