Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4488. 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 02-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oja16\Desktop\3rdyearlab\P_ion_freq_oa.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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 Analysis ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04863 1.04863 1.04863 H 1.68334 0.42449 1.68334 H 1.68334 1.68334 0.42449 H 0.42449 1.68334 1.68334 C -1.04863 -1.04863 1.04863 H -1.68334 -0.42449 1.68334 H -1.68334 -1.68334 0.42449 H -0.42449 -1.68334 1.68334 C -1.04863 1.04863 -1.04863 H -0.42449 1.68334 -1.68334 H -1.68334 0.42449 -1.68334 H -1.68334 1.68334 -0.42449 C 1.04863 -1.04863 -1.04863 H 0.42449 -1.68334 -1.68334 H 1.68334 -0.42449 -1.68334 H 1.68334 -1.68334 -0.42449 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 1.048630 1.048630 1.048630 2 1 0 1.683342 0.424492 1.683342 3 1 0 1.683342 1.683342 0.424492 4 1 0 0.424492 1.683342 1.683342 5 6 0 -1.048630 -1.048630 1.048630 6 1 0 -1.683342 -0.424492 1.683342 7 1 0 -1.683342 -1.683342 0.424492 8 1 0 -0.424492 -1.683342 1.683342 9 6 0 -1.048630 1.048630 -1.048630 10 1 0 -0.424492 1.683342 -1.683342 11 1 0 -1.683342 0.424492 -1.683342 12 1 0 -1.683342 1.683342 -0.424492 13 6 0 1.048630 -1.048630 -1.048630 14 1 0 0.424492 -1.683342 -1.683342 15 1 0 1.683342 -0.424492 -1.683342 16 1 0 1.683342 -1.683342 -0.424492 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093283 0.000000 3 H 1.093283 1.780283 0.000000 4 H 1.093283 1.780283 1.780283 0.000000 5 C 2.965974 3.168062 3.913680 3.168062 0.000000 6 H 3.168062 3.472079 4.166801 2.980927 1.093283 7 H 3.913680 4.166801 4.761210 4.166801 1.093283 8 H 3.168062 2.980927 4.166801 3.472079 1.093283 9 C 2.965974 3.913680 3.168062 3.168062 2.965974 10 H 3.168062 4.166801 2.980927 3.472079 3.913680 11 H 3.913680 4.761210 4.166801 4.166801 3.168062 12 H 3.168062 4.166801 3.472079 2.980927 3.168062 13 C 2.965974 3.168062 3.168062 3.913680 2.965974 14 H 3.913680 4.166801 4.166801 4.761210 3.168062 15 H 3.168062 3.472079 2.980927 4.166801 3.913680 16 H 3.168062 2.980927 3.472079 4.166801 3.168062 17 P 1.816280 2.418155 2.418155 2.418155 1.816280 6 7 8 9 10 6 H 0.000000 7 H 1.780283 0.000000 8 H 1.780283 1.780283 0.000000 9 C 3.168062 3.168062 3.913680 0.000000 10 H 4.166801 4.166801 4.761210 1.093283 0.000000 11 H 3.472079 2.980927 4.166801 1.093283 1.780283 12 H 2.980927 3.472079 4.166801 1.093283 1.780283 13 C 3.913680 3.168062 3.168062 2.965974 3.168062 14 H 4.166801 2.980927 3.472079 3.168062 3.472079 15 H 4.761210 4.166801 4.166801 3.168062 2.980927 16 H 4.166801 3.472079 2.980927 3.913680 4.166801 17 P 2.418155 2.418155 2.418155 1.816280 2.418155 11 12 13 14 15 11 H 0.000000 12 H 1.780283 0.000000 13 C 3.168062 3.913680 0.000000 14 H 2.980927 4.166801 1.093283 0.000000 15 H 3.472079 4.166801 1.093283 1.780283 0.000000 16 H 4.166801 4.761210 1.093283 1.780283 1.780283 17 P 2.418155 2.418155 1.816280 2.418155 2.418155 16 17 16 H 0.000000 17 P 2.418155 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 1.048630 1.048630 1.048630 2 1 0 1.683342 0.424492 1.683342 3 1 0 1.683342 1.683342 0.424492 4 1 0 0.424492 1.683342 1.683342 5 6 0 -1.048630 -1.048630 1.048630 6 1 0 -1.683342 -0.424492 1.683342 7 1 0 -1.683342 -1.683342 0.424492 8 1 0 -0.424492 -1.683342 1.683342 9 6 0 -1.048630 1.048630 -1.048630 10 1 0 -0.424492 1.683342 -1.683342 11 1 0 -1.683342 0.424492 -1.683342 12 1 0 -1.683342 1.683342 -0.424492 13 6 0 1.048630 -1.048630 -1.048630 14 1 0 0.424492 -1.683342 -1.683342 15 1 0 1.683342 -0.424492 -1.683342 16 1 0 1.683342 -1.683342 -0.424492 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3094071 3.3094071 3.3094071 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 262.6940452747 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (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) = -500.827030351 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.10549147D+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=59212783. 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 5.38D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.72D-04 4.24D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.93D-06 4.86D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.65D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.36D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.51D-13 9.64D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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 -- -77.34282 -10.37611 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80825 -4.96979 -4.96979 -4.96979 -0.99279 Alpha occ. eigenvalues -- -0.89087 -0.89087 -0.89087 -0.73299 -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 -- -0.11002 -0.11002 -0.11002 -0.10156 -0.05091 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03826 -0.03826 -0.03826 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19724 0.19724 0.19724 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29673 0.43577 0.43577 0.43577 Alpha virt. eigenvalues -- 0.46734 0.46734 0.46734 0.47403 0.56964 Alpha virt. eigenvalues -- 0.56964 0.57692 0.57692 0.57692 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69736 0.69736 0.69736 Alpha virt. eigenvalues -- 0.71105 0.71626 0.71626 0.71626 0.74112 Alpha virt. eigenvalues -- 0.74112 0.81621 0.81621 0.81621 1.09575 Alpha virt. eigenvalues -- 1.09575 1.09575 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23835 1.30729 1.30729 1.50584 1.50584 Alpha virt. eigenvalues -- 1.50584 1.75120 1.85229 1.85229 1.85229 Alpha virt. eigenvalues -- 1.85327 1.87430 1.87430 1.88002 1.88002 Alpha virt. eigenvalues -- 1.88002 1.93271 1.93271 1.93271 1.96548 Alpha virt. eigenvalues -- 1.96548 1.96548 2.14687 2.14687 2.14687 Alpha virt. eigenvalues -- 2.19120 2.19120 2.19120 2.19420 2.19420 Alpha virt. eigenvalues -- 2.41958 2.47501 2.47501 2.47501 2.61138 Alpha virt. eigenvalues -- 2.61138 2.65369 2.65369 2.65369 2.67391 Alpha virt. eigenvalues -- 2.67391 2.67391 2.95834 3.00661 3.00661 Alpha virt. eigenvalues -- 3.00661 3.22459 3.22459 3.22459 3.24336 Alpha virt. eigenvalues -- 3.24336 3.25156 3.25156 3.25156 3.34975 Alpha virt. eigenvalues -- 4.26251 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 -- -77.34282 -10.37611 -10.37611 -10.37611 -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 -0.00011 -0.00011 -0.00016 -0.00011 4 2PY -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00027 0.00027 0.00047 0.00135 8 3PY 0.00004 0.00047 0.00027 0.00027 0.00135 9 3PZ 0.00004 0.00027 0.00047 0.00027 0.00135 10 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 11 4YY -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 13 4XY -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 14 4XZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 16 2 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 17 2S -0.00033 0.00157 0.00082 0.00082 0.00047 18 3PX 0.00003 0.00001 0.00009 0.00006 0.00008 19 3PY -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 20 3PZ 0.00003 0.00001 0.00006 0.00009 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 22 2S -0.00033 0.00082 0.00157 0.00082 0.00047 23 3PX 0.00003 0.00009 0.00001 0.00006 0.00008 24 3PY 0.00003 0.00006 0.00001 0.00009 0.00008 25 3PZ -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 26 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 27 2S -0.00033 0.00082 0.00082 0.00157 0.00047 28 3PX -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 29 3PY 0.00003 0.00006 0.00009 0.00001 0.00008 30 3PZ 0.00003 0.00009 0.00006 0.00001 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 -0.00011 0.00011 -0.00016 0.00011 34 2PY 0.00005 -0.00016 0.00011 -0.00011 0.00011 35 2PZ -0.00005 0.00011 -0.00016 0.00011 -0.00011 36 3S 0.00069 0.00777 -0.00777 0.00777 -0.00964 37 3PX -0.00004 0.00027 -0.00027 0.00047 -0.00135 38 3PY -0.00004 0.00047 -0.00027 0.00027 -0.00135 39 3PZ 0.00004 -0.00027 0.00047 -0.00027 0.00135 40 4XX -0.00004 0.00453 -0.00453 0.00447 -0.00452 41 4YY -0.00004 0.00447 -0.00453 0.00453 -0.00452 42 4ZZ -0.00004 0.00453 -0.00447 0.00453 -0.00452 43 4XY -0.00008 0.00005 -0.00008 0.00005 -0.00012 44 4XZ 0.00008 -0.00008 0.00005 -0.00005 0.00012 45 4YZ 0.00008 -0.00005 0.00005 -0.00008 0.00012 46 6 H 1S -0.00007 0.00009 -0.00005 0.00005 0.00000 47 2S -0.00033 -0.00157 0.00082 -0.00082 0.00047 48 3PX -0.00003 0.00001 -0.00009 0.00006 -0.00008 49 3PY 0.00001 -0.00010 0.00007 -0.00007 0.00009 50 3PZ 0.00003 -0.00001 0.00006 -0.00009 0.00008 51 7 H 1S -0.00007 0.00005 -0.00009 0.00005 0.00000 52 2S -0.00033 -0.00082 0.00157 -0.00082 0.00047 53 3PX -0.00003 0.00009 -0.00001 0.00006 -0.00008 54 3PY -0.00003 0.00006 -0.00001 0.00009 -0.00008 55 3PZ -0.00001 0.00007 -0.00010 0.00007 -0.00009 56 8 H 1S -0.00007 0.00005 -0.00005 0.00009 0.00000 57 2S -0.00033 -0.00082 0.00082 -0.00157 0.00047 58 3PX 0.00001 -0.00007 0.00007 -0.00010 0.00009 59 3PY -0.00003 0.00006 -0.00009 0.00001 -0.00008 60 3PZ 0.00003 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44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51538 47 2S 0.27858 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51538 52 2S 0.27858 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51538 57 2S 0.27858 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68070 63 2PX 0.71158 64 2PY 0.71158 65 2PZ 0.71158 66 3S 0.69080 67 3PX 0.34140 68 3PY 0.34140 69 3PZ 0.34140 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 0.27858 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51538 82 2S 0.27858 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51538 87 2S 0.27858 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68070 93 2PX 0.71158 94 2PY 0.71158 95 2PZ 0.71158 96 3S 0.69080 97 3PX 0.34140 98 3PY 0.34140 99 3PZ 0.34140 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 0.27858 108 3PX 0.00399 109 3PY 0.00442 110 3PZ 0.00442 111 15 H 1S 0.51538 112 2S 0.27858 113 3PX 0.00442 114 3PY 0.00399 115 3PZ 0.00442 116 16 H 1S 0.51538 117 2S 0.27858 118 3PX 0.00442 119 3PY 0.00442 120 3PZ 0.00399 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21057 127 3PX 0.79626 128 3PY 0.79626 129 3PZ 0.79626 130 4S 0.14946 131 4PX 0.13214 132 4PY 0.13214 133 4PZ 0.13214 134 5XX 0.00065 135 5YY 0.00065 136 5ZZ 0.00065 137 5XY 0.05766 138 5XZ 0.05766 139 5YZ 0.05766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135691 0.377517 0.377517 0.377517 -0.032279 -0.001797 2 H 0.377517 0.484049 -0.016355 -0.016355 -0.001797 -0.000137 3 H 0.377517 -0.016355 0.484049 -0.016355 0.001669 0.000006 4 H 0.377517 -0.016355 -0.016355 0.484049 -0.001797 0.000785 5 C -0.032279 -0.001797 0.001669 -0.001797 5.135691 0.377517 6 H -0.001797 -0.000137 0.000006 0.000785 0.377517 0.484049 7 H 0.001669 0.000006 -0.000029 0.000006 0.377517 -0.016355 8 H -0.001797 0.000785 0.000006 -0.000137 0.377517 -0.016355 9 C -0.032279 0.001669 -0.001797 -0.001797 -0.032279 -0.001797 10 H -0.001797 0.000006 0.000785 -0.000137 0.001669 0.000006 11 H 0.001669 -0.000029 0.000006 0.000006 -0.001797 -0.000137 12 H -0.001797 0.000006 -0.000137 0.000785 -0.001797 0.000785 13 C -0.032279 -0.001797 -0.001797 0.001669 -0.032279 0.001669 14 H 0.001669 0.000006 0.000006 -0.000029 -0.001797 0.000006 15 H -0.001797 -0.000137 0.000785 0.000006 0.001669 -0.000029 16 H -0.001797 0.000785 -0.000137 0.000006 -0.001797 0.000006 17 P 0.345296 -0.021443 -0.021443 -0.021443 0.345296 -0.021443 7 8 9 10 11 12 1 C 0.001669 -0.001797 -0.032279 -0.001797 0.001669 -0.001797 2 H 0.000006 0.000785 0.001669 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001797 0.000785 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001797 -0.000137 0.000006 0.000785 5 C 0.377517 0.377517 -0.032279 0.001669 -0.001797 -0.001797 6 H -0.016355 -0.016355 -0.001797 0.000006 -0.000137 0.000785 7 H 0.484049 -0.016355 -0.001797 0.000006 0.000785 -0.000137 8 H -0.016355 0.484049 0.001669 -0.000029 0.000006 0.000006 9 C -0.001797 0.001669 5.135691 0.377517 0.377517 0.377517 10 H 0.000006 -0.000029 0.377517 0.484049 -0.016355 -0.016355 11 H 0.000785 0.000006 0.377517 -0.016355 0.484049 -0.016355 12 H -0.000137 0.000006 0.377517 -0.016355 -0.016355 0.484049 13 C -0.001797 -0.001797 -0.032279 -0.001797 -0.001797 0.001669 14 H 0.000785 -0.000137 -0.001797 -0.000137 0.000785 0.000006 15 H 0.000006 0.000006 -0.001797 0.000785 -0.000137 0.000006 16 H -0.000137 0.000785 0.001669 0.000006 0.000006 -0.000029 17 P -0.021443 -0.021443 0.345296 -0.021443 -0.021443 -0.021443 13 14 15 16 17 1 C -0.032279 0.001669 -0.001797 -0.001797 0.345296 2 H -0.001797 0.000006 -0.000137 0.000785 -0.021443 3 H -0.001797 0.000006 0.000785 -0.000137 -0.021443 4 H 0.001669 -0.000029 0.000006 0.000006 -0.021443 5 C -0.032279 -0.001797 0.001669 -0.001797 0.345296 6 H 0.001669 0.000006 -0.000029 0.000006 -0.021443 7 H -0.001797 0.000785 0.000006 -0.000137 -0.021443 8 H -0.001797 -0.000137 0.000006 0.000785 -0.021443 9 C -0.032279 -0.001797 -0.001797 0.001669 0.345296 10 H -0.001797 -0.000137 0.000785 0.000006 -0.021443 11 H -0.001797 0.000785 -0.000137 0.000006 -0.021443 12 H 0.001669 0.000006 0.000006 -0.000029 -0.021443 13 C 5.135691 0.377517 0.377517 0.377517 0.345296 14 H 0.377517 0.484049 -0.016355 -0.016355 -0.021443 15 H 0.377517 -0.016355 0.484049 -0.016355 -0.021443 16 H 0.377517 -0.016355 -0.016355 0.484049 -0.021443 17 P 0.345296 -0.021443 -0.021443 -0.021443 13.151075 Mulliken charges: 1 1 C -0.510930 2 H 0.193221 3 H 0.193221 4 H 0.193221 5 C -0.510930 6 H 0.193221 7 H 0.193221 8 H 0.193221 9 C -0.510930 10 H 0.193221 11 H 0.193221 12 H 0.193221 13 C -0.510930 14 H 0.193221 15 H 0.193221 16 H 0.193221 17 P 0.725061 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068735 5 C 0.068735 9 C 0.068735 13 C 0.068735 17 P 0.725061 APT charges: 1 1 C -0.269737 2 H 0.068827 3 H 0.068827 4 H 0.068827 5 C -0.269737 6 H 0.068827 7 H 0.068827 8 H 0.068827 9 C -0.269737 10 H 0.068827 11 H 0.068827 12 H 0.068827 13 C -0.269737 14 H 0.068827 15 H 0.068827 16 H 0.068827 17 P 1.253020 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063255 5 C -0.063255 9 C -0.063255 13 C -0.063255 17 P 1.253020 Electronic spatial extent (au): = 603.0466 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= -31.2649 YY= -31.2649 ZZ= -31.2649 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= 1.9803 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8309 YYYY= -246.8309 ZZZZ= -246.8309 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3939 XXZZ= -74.3939 YYZZ= -74.3939 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626940452747D+02 E-N=-1.693605559426D+03 KE= 4.978549730490D+02 Symmetry A KE= 2.853340086444D+02 Symmetry B1 KE= 7.084032146818D+01 Symmetry B2 KE= 7.084032146818D+01 Symmetry B3 KE= 7.084032146818D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342824 106.043705 2 (T2)--O -10.376111 15.881638 3 (T2)--O -10.376111 15.881638 4 (T2)--O -10.376111 15.881638 5 (A1)--O -10.376106 15.882445 6 (A1)--O -6.808249 15.682446 7 (T2)--O -4.969791 14.704860 8 (T2)--O -4.969791 14.704860 9 (T2)--O -4.969791 14.704860 10 (A1)--O -0.992792 1.499439 11 (T2)--O -0.890874 1.374219 12 (T2)--O -0.890874 1.374219 13 (T2)--O -0.890874 1.374219 14 (A1)--O -0.732989 1.627673 15 (T2)--O -0.633778 1.029718 16 (T2)--O -0.633778 1.029718 17 (T2)--O -0.633778 1.029718 18 (E)--O -0.602287 0.965648 19 (E)--O -0.602287 0.965648 20 (T1)--O -0.578777 1.048163 21 (T1)--O -0.578777 1.048163 22 (T1)--O -0.578777 1.048163 23 (T2)--O -0.539285 1.381563 24 (T2)--O -0.539285 1.381563 25 (T2)--O -0.539285 1.381563 26 (T2)--V -0.110019 1.504064 27 (T2)--V -0.110019 1.504064 28 (T2)--V -0.110019 1.504064 29 (A1)--V -0.101557 0.892913 30 (A1)--V -0.050913 2.726609 31 (E)--V -0.041280 0.829364 32 (E)--V -0.041280 0.829364 33 (T2)--V -0.038259 0.862924 34 (T2)--V -0.038259 0.862924 35 (T2)--V -0.038259 0.862924 36 (T2)--V 0.006379 1.143665 37 (T2)--V 0.006379 1.143665 38 (T2)--V 0.006379 1.143665 39 (T1)--V 0.025575 1.012214 40 (T1)--V 0.025575 1.012214 41 (T1)--V 0.025575 1.012214 42 (T2)--V 0.197240 1.951981 43 (T2)--V 0.197240 1.951981 44 (T2)--V 0.197240 1.951981 45 (E)--V 0.247609 1.735061 46 (E)--V 0.247609 1.735061 47 (A1)--V 0.296734 1.650501 48 (T2)--V 0.435772 1.925131 49 (T2)--V 0.435772 1.925131 50 (T2)--V 0.435772 1.925131 51 (T2)--V 0.467343 1.878506 52 (T2)--V 0.467343 1.878506 53 (T2)--V 0.467343 1.878506 54 (A1)--V 0.474031 1.859636 55 (E)--V 0.569637 1.890907 56 (E)--V 0.569637 1.890907 57 (T1)--V 0.576924 1.779559 58 (T1)--V 0.576924 1.779559 59 (T1)--V 0.576924 1.779559 60 (T2)--V 0.685465 2.264965 61 (T2)--V 0.685465 2.264965 62 (T2)--V 0.685465 2.264965 63 (T1)--V 0.697363 2.477469 64 (T1)--V 0.697363 2.477469 65 (T1)--V 0.697363 2.477469 66 (A1)--V 0.711047 2.552100 67 (T2)--V 0.716257 2.657981 68 (T2)--V 0.716257 2.657981 69 (T2)--V 0.716257 2.657981 70 (E)--V 0.741120 2.422282 71 (E)--V 0.741120 2.422282 72 (T2)--V 0.816209 2.752959 73 (T2)--V 0.816209 2.752959 74 (T2)--V 0.816209 2.752959 75 (T2)--V 1.095751 2.254787 76 (T2)--V 1.095751 2.254787 77 (T2)--V 1.095751 2.254787 78 (T1)--V 1.228261 2.454592 79 (T1)--V 1.228261 2.454592 80 (T1)--V 1.228261 2.454592 81 (A1)--V 1.238349 2.314681 82 (E)--V 1.307292 2.554127 83 (E)--V 1.307292 2.554127 84 (T2)--V 1.505837 2.729450 85 (T2)--V 1.505837 2.729450 86 (T2)--V 1.505837 2.729450 87 (A1)--V 1.751198 3.728253 88 (T1)--V 1.852286 2.841541 89 (T1)--V 1.852286 2.841541 90 (T1)--V 1.852286 2.841541 91 (A2)--V 1.853267 2.835604 92 (E)--V 1.874299 3.113365 93 (E)--V 1.874299 3.113365 94 (T2)--V 1.880025 3.197080 95 (T2)--V 1.880025 3.197080 96 (T2)--V 1.880025 3.197080 97 (T1)--V 1.932705 3.277194 98 (T1)--V 1.932705 3.277194 99 (T1)--V 1.932705 3.277194 100 (T2)--V 1.965484 3.591941 101 (T2)--V 1.965484 3.591941 102 (T2)--V 1.965484 3.591941 103 (T1)--V 2.146873 3.208729 104 (T1)--V 2.146873 3.208729 105 (T1)--V 2.146873 3.208729 106 (T2)--V 2.191197 3.328110 107 (T2)--V 2.191197 3.328110 108 (T2)--V 2.191197 3.328110 109 (E)--V 2.194200 3.379415 110 (E)--V 2.194200 3.379415 111 (A1)--V 2.419581 3.507145 112 (T2)--V 2.475011 3.540378 113 (T2)--V 2.475011 3.540378 114 (T2)--V 2.475011 3.540378 115 (E)--V 2.611384 3.783998 116 (E)--V 2.611384 3.783998 117 (T1)--V 2.653692 3.780624 118 (T1)--V 2.653692 3.780624 119 (T1)--V 2.653692 3.780624 120 (T2)--V 2.673907 3.825439 121 (T2)--V 2.673907 3.825439 122 (T2)--V 2.673907 3.825439 123 (A1)--V 2.958339 5.191160 124 (T2)--V 3.006608 4.925862 125 (T2)--V 3.006608 4.925862 126 (T2)--V 3.006608 4.925862 127 (T2)--V 3.224594 5.073347 128 (T2)--V 3.224594 5.073347 129 (T2)--V 3.224594 5.073347 130 (E)--V 3.243358 5.076215 131 (E)--V 3.243358 5.076215 132 (T1)--V 3.251559 5.055326 133 (T1)--V 3.251559 5.055326 134 (T1)--V 3.251559 5.055326 135 (A1)--V 3.349755 10.516900 136 (A1)--V 4.262512 9.986679 137 (T2)--V 4.273472 10.005228 138 (T2)--V 4.273472 10.005228 139 (T2)--V 4.273472 10.005228 Total kinetic energy from orbitals= 4.978549730490D+02 Exact polarizability: 60.515 0.000 60.515 0.000 0.000 60.515 Approx polarizability: 83.285 0.000 83.285 0.000 0.000 83.285 ******************************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 Analysis 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 -10.25525 2 C 1 S Val( 2S) 1.20596 -0.52900 3 C 1 S Ryd( 3S) 0.00142 1.00831 4 C 1 S Ryd( 4S) 0.00001 4.10828 5 C 1 px Val( 2p) 1.28202 -0.31707 6 C 1 px Ryd( 3p) 0.00146 0.48998 7 C 1 py Val( 2p) 1.28202 -0.31707 8 C 1 py Ryd( 3p) 0.00146 0.48998 9 C 1 pz Val( 2p) 1.28202 -0.31707 10 C 1 pz Ryd( 3p) 0.00146 0.48998 11 C 1 dxy Ryd( 3d) 0.00094 2.23941 12 C 1 dxz Ryd( 3d) 0.00094 2.23941 13 C 1 dyz Ryd( 3d) 0.00094 2.23941 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 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49630 18 H 2 px Ryd( 2p) 0.00017 2.37136 19 H 2 py Ryd( 2p) 0.00014 2.35318 20 H 2 pz Ryd( 2p) 0.00017 2.37136 21 H 3 S Val( 1S) 0.70113 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49630 23 H 3 px Ryd( 2p) 0.00017 2.37136 24 H 3 py Ryd( 2p) 0.00017 2.37136 25 H 3 pz Ryd( 2p) 0.00014 2.35318 26 H 4 S Val( 1S) 0.70113 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49630 28 H 4 px Ryd( 2p) 0.00014 2.35318 29 H 4 py Ryd( 2p) 0.00017 2.37136 30 H 4 pz Ryd( 2p) 0.00017 2.37136 31 C 5 S Cor( 1S) 1.99942 -10.25525 32 C 5 S Val( 2S) 1.20596 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00831 34 C 5 S Ryd( 4S) 0.00001 4.10828 35 C 5 px Val( 2p) 1.28202 -0.31707 36 C 5 px Ryd( 3p) 0.00146 0.48998 37 C 5 py Val( 2p) 1.28202 -0.31707 38 C 5 py Ryd( 3p) 0.00146 0.48998 39 C 5 pz Val( 2p) 1.28202 -0.31707 40 C 5 pz Ryd( 3p) 0.00146 0.48998 41 C 5 dxy Ryd( 3d) 0.00094 2.23941 42 C 5 dxz Ryd( 3d) 0.00094 2.23941 43 C 5 dyz Ryd( 3d) 0.00094 2.23941 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 -0.07624 47 H 6 S Ryd( 2S) 0.00056 0.49630 48 H 6 px Ryd( 2p) 0.00017 2.37136 49 H 6 py Ryd( 2p) 0.00014 2.35318 50 H 6 pz Ryd( 2p) 0.00017 2.37136 51 H 7 S Val( 1S) 0.70113 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49630 53 H 7 px Ryd( 2p) 0.00017 2.37136 54 H 7 py Ryd( 2p) 0.00017 2.37136 55 H 7 pz Ryd( 2p) 0.00014 2.35318 56 H 8 S Val( 1S) 0.70113 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49630 58 H 8 px Ryd( 2p) 0.00014 2.35318 59 H 8 py Ryd( 2p) 0.00017 2.37136 60 H 8 pz Ryd( 2p) 0.00017 2.37136 61 C 9 S Cor( 1S) 1.99942 -10.25525 62 C 9 S Val( 2S) 1.20596 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00831 64 C 9 S Ryd( 4S) 0.00001 4.10828 65 C 9 px Val( 2p) 1.28202 -0.31707 66 C 9 px Ryd( 3p) 0.00146 0.48998 67 C 9 py Val( 2p) 1.28202 -0.31707 68 C 9 py Ryd( 3p) 0.00146 0.48998 69 C 9 pz Val( 2p) 1.28202 -0.31707 70 C 9 pz Ryd( 3p) 0.00146 0.48998 71 C 9 dxy Ryd( 3d) 0.00094 2.23941 72 C 9 dxz Ryd( 3d) 0.00094 2.23941 73 C 9 dyz Ryd( 3d) 0.00094 2.23941 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 -0.07624 77 H 10 S Ryd( 2S) 0.00056 0.49630 78 H 10 px Ryd( 2p) 0.00014 2.35318 79 H 10 py Ryd( 2p) 0.00017 2.37136 80 H 10 pz Ryd( 2p) 0.00017 2.37136 81 H 11 S Val( 1S) 0.70113 -0.07624 82 H 11 S Ryd( 2S) 0.00056 0.49630 83 H 11 px Ryd( 2p) 0.00017 2.37136 84 H 11 py Ryd( 2p) 0.00014 2.35318 85 H 11 pz Ryd( 2p) 0.00017 2.37136 86 H 12 S Val( 1S) 0.70113 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49630 88 H 12 px Ryd( 2p) 0.00017 2.37136 89 H 12 py Ryd( 2p) 0.00017 2.37136 90 H 12 pz Ryd( 2p) 0.00014 2.35318 91 C 13 S Cor( 1S) 1.99942 -10.25525 92 C 13 S Val( 2S) 1.20596 -0.52900 93 C 13 S Ryd( 3S) 0.00142 1.00831 94 C 13 S Ryd( 4S) 0.00001 4.10828 95 C 13 px Val( 2p) 1.28202 -0.31707 96 C 13 px Ryd( 3p) 0.00146 0.48998 97 C 13 py Val( 2p) 1.28202 -0.31707 98 C 13 py Ryd( 3p) 0.00146 0.48998 99 C 13 pz Val( 2p) 1.28202 -0.31707 100 C 13 pz Ryd( 3p) 0.00146 0.48998 101 C 13 dxy Ryd( 3d) 0.00094 2.23941 102 C 13 dxz Ryd( 3d) 0.00094 2.23941 103 C 13 dyz Ryd( 3d) 0.00094 2.23941 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 -0.07624 107 H 14 S Ryd( 2S) 0.00056 0.49630 108 H 14 px Ryd( 2p) 0.00014 2.35318 109 H 14 py Ryd( 2p) 0.00017 2.37136 110 H 14 pz Ryd( 2p) 0.00017 2.37136 111 H 15 S Val( 1S) 0.70113 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49630 113 H 15 px Ryd( 2p) 0.00017 2.37136 114 H 15 py Ryd( 2p) 0.00014 2.35318 115 H 15 pz Ryd( 2p) 0.00017 2.37136 116 H 16 S Val( 1S) 0.70113 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49630 118 H 16 px Ryd( 2p) 0.00017 2.37136 119 H 16 py Ryd( 2p) 0.00017 2.37136 120 H 16 pz Ryd( 2p) 0.00014 2.35318 121 P 17 S Cor( 1S) 2.00000 -76.49149 122 P 17 S Cor( 2S) 1.99865 -7.46658 123 P 17 S Val( 3S) 1.03673 -0.56876 124 P 17 S Ryd( 4S) 0.00204 0.50112 125 P 17 S Ryd( 5S) 0.00000 3.25264 126 P 17 px Cor( 2p) 1.99983 -4.96016 127 P 17 px Val( 3p) 0.75040 -0.24739 128 P 17 px Ryd( 4p) 0.00056 0.22891 129 P 17 py Cor( 2p) 1.99983 -4.96016 130 P 17 py Val( 3p) 0.75040 -0.24739 131 P 17 py Ryd( 4p) 0.00056 0.22891 132 P 17 pz Cor( 2p) 1.99983 -4.96016 133 P 17 pz Val( 3p) 0.75040 -0.24739 134 P 17 pz Ryd( 4p) 0.00056 0.22891 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 0.65135 139 P 17 dz2 Ryd( 3d) 0.00449 0.65135 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 -1.06028 1.99942 5.05204 0.00883 7.06028 H 2 0.29782 0.00000 0.70113 0.00104 0.70218 H 3 0.29782 0.00000 0.70113 0.00104 0.70218 H 4 0.29782 0.00000 0.70113 0.00104 0.70218 C 5 -1.06028 1.99942 5.05204 0.00883 7.06028 H 6 0.29782 0.00000 0.70113 0.00104 0.70218 H 7 0.29782 0.00000 0.70113 0.00104 0.70218 H 8 0.29782 0.00000 0.70113 0.00104 0.70218 C 9 -1.06028 1.99942 5.05204 0.00883 7.06028 H 10 0.29782 0.00000 0.70113 0.00104 0.70218 H 11 0.29782 0.00000 0.70113 0.00104 0.70218 H 12 0.29782 0.00000 0.70113 0.00104 0.70218 C 13 -1.06028 1.99942 5.05204 0.00883 7.06028 H 14 0.29782 0.00000 0.70113 0.00104 0.70218 H 15 0.29782 0.00000 0.70113 0.00104 0.70218 H 16 0.29782 0.00000 0.70113 0.00104 0.70218 P 17 1.66726 9.99813 3.28793 0.04668 13.33274 ======================================================================= * Total * 1.00000 17.99581 31.90967 0.09452 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90967 ( 99.7177% of 32) Natural Minimal Basis 49.90548 ( 99.8110% of 50) Natural Rydberg Basis 0.09452 ( 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 0.22653 ( 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( 74.67%)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%) 0.6358* 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( 74.67%)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%) 0.6358* 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( 74.67%)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%) 0.6358* 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 -0.4992 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 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 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 0.5006 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 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 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 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.67%)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%) 0.6358* 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( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 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%)d18.58( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.92%)d50.95( 98.08%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.0990 -0.1672 -0.0990 37. (0.00007) RY*( 2) H 2 s( 4.58%)p20.86( 95.42%) 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 0.9759 -0.0990 -0.0990 -0.1672 41. (0.00007) RY*( 2) H 3 s( 4.58%)p20.86( 95.42%) 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 0.9759 -0.1672 -0.0990 -0.0990 45. (0.00007) RY*( 2) H 4 s( 4.58%)p20.86( 95.42%) 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( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 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%)d18.58( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.92%)d50.95( 98.08%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.0990 0.1672 -0.0990 59. (0.00007) RY*( 2) H 6 s( 4.58%)p20.86( 95.42%) 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 0.9759 0.0990 0.0990 -0.1672 63. (0.00007) RY*( 2) H 7 s( 4.58%)p20.86( 95.42%) 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 0.9759 0.1672 0.0990 -0.0990 67. (0.00007) RY*( 2) H 8 s( 4.58%)p20.86( 95.42%) 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( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -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%)d18.58( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.92%)d50.95( 98.08%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.1672 -0.0990 0.0990 81. (0.00007) RY*( 2) H 10 s( 4.58%)p20.86( 95.42%) 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 0.9759 0.0990 -0.1672 0.0990 85. (0.00007) RY*( 2) H 11 s( 4.58%)p20.86( 95.42%) 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 0.9759 0.0990 -0.0990 0.1672 89. (0.00007) RY*( 2) H 12 s( 4.58%)p20.86( 95.42%) 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( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -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%)d18.58( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.92%)d50.95( 98.08%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.1672 0.0990 0.0990 103. (0.00007) RY*( 2) H 14 s( 4.58%)p20.86( 95.42%) 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 0.9759 -0.0990 0.1672 0.0990 107. (0.00007) RY*( 2) H 15 s( 4.58%)p20.86( 95.42%) 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 0.9759 -0.0990 0.0990 0.1672 111. (0.00007) RY*( 2) H 16 s( 4.58%)p20.86( 95.42%) 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%)d37.48( 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%)d37.48( 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%)d37.48( 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%) 0.6358* C 1 s( 25.24%)p 2.96( 74.67%)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%) 0.6358* C 5 s( 25.24%)p 2.96( 74.67%)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%) 0.6358* C 9 s( 25.24%)p 2.96( 74.67%)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 0.4992 -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 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 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 -0.5006 -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 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -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 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.24%)p 2.96( 74.67%)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 14 125.5 225.5 126.0 226.6 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 44.5 126.0 43.4 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 55.2 315.0 56.2 315.0 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 /136. BD*( 1) C 13 - H 14 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 /137. BD*( 1) C 13 - H 15 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 /138. BD*( 1) C 13 - H 16 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 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - 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 -0.69148 135(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69148 131(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69148 139(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78618 131(g),135(g),139(g),129(v) 133(v),136(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69148 139(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69148 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69148 135(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78618 127(g),135(g),139(g),125(v) 132(v),137(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69148 131(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69148 127(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69148 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78618 127(g),131(g),139(g),124(v) 130(v),138(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69148 127(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69148 131(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69148 135(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 -10.25523 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25523 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25523 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25523 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49148 22. CR ( 2) P 17 1.99865 -7.46633 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96017 24. CR ( 4) P 17 1.99983 -4.96017 25. CR ( 5) P 17 1.99983 -4.96017 26. RY*( 1) C 1 0.00114 0.96575 27. RY*( 2) C 1 0.00094 0.65360 28. RY*( 3) C 1 0.00094 0.65360 29. RY*( 4) C 1 0.00016 0.83826 30. RY*( 5) C 1 0.00001 4.05536 31. RY*( 6) C 1 0.00001 2.03314 32. RY*( 7) C 1 0.00001 2.04860 33. RY*( 8) C 1 0.00001 2.05977 34. RY*( 9) C 1 0.00001 1.74786 35. RY*( 10) C 1 0.00001 1.74783 36. RY*( 1) H 2 0.00059 0.56867 37. RY*( 2) H 2 0.00007 2.06273 38. RY*( 3) H 2 0.00005 2.14041 39. RY*( 4) H 2 0.00000 2.81565 40. RY*( 1) H 3 0.00059 0.56867 41. RY*( 2) H 3 0.00007 2.06273 42. RY*( 3) H 3 0.00005 2.14041 43. RY*( 4) H 3 0.00000 2.81565 44. RY*( 1) H 4 0.00059 0.56867 45. RY*( 2) H 4 0.00007 2.06273 46. RY*( 3) H 4 0.00005 2.14041 47. RY*( 4) H 4 0.00000 2.81565 48. RY*( 1) C 5 0.00114 0.96575 49. RY*( 2) C 5 0.00094 0.65360 50. RY*( 3) C 5 0.00094 0.65360 51. RY*( 4) C 5 0.00016 0.83826 52. RY*( 5) C 5 0.00001 4.05536 53. RY*( 6) C 5 0.00001 2.03314 54. RY*( 7) C 5 0.00001 2.04860 55. RY*( 8) C 5 0.00001 2.05977 56. RY*( 9) C 5 0.00001 1.74786 57. RY*( 10) C 5 0.00001 1.74783 58. RY*( 1) H 6 0.00059 0.56867 59. RY*( 2) H 6 0.00007 2.06273 60. RY*( 3) H 6 0.00005 2.14041 61. RY*( 4) H 6 0.00000 2.81565 62. RY*( 1) H 7 0.00059 0.56867 63. RY*( 2) H 7 0.00007 2.06273 64. RY*( 3) H 7 0.00005 2.14041 65. RY*( 4) H 7 0.00000 2.81565 66. RY*( 1) H 8 0.00059 0.56867 67. RY*( 2) H 8 0.00007 2.06273 68. RY*( 3) H 8 0.00005 2.14041 69. RY*( 4) H 8 0.00000 2.81565 70. RY*( 1) C 9 0.00114 0.96575 71. RY*( 2) C 9 0.00094 0.65360 72. RY*( 3) C 9 0.00094 0.65360 73. RY*( 4) C 9 0.00016 0.83826 74. RY*( 5) C 9 0.00001 4.05536 75. RY*( 6) C 9 0.00001 2.03314 76. RY*( 7) C 9 0.00001 2.04860 77. RY*( 8) C 9 0.00001 2.05977 78. RY*( 9) C 9 0.00001 1.74786 79. RY*( 10) C 9 0.00001 1.74783 80. RY*( 1) H 10 0.00059 0.56867 81. RY*( 2) H 10 0.00007 2.06273 82. RY*( 3) H 10 0.00005 2.14041 83. RY*( 4) H 10 0.00000 2.81565 84. RY*( 1) H 11 0.00059 0.56867 85. RY*( 2) H 11 0.00007 2.06273 86. RY*( 3) H 11 0.00005 2.14041 87. RY*( 4) H 11 0.00000 2.81565 88. RY*( 1) H 12 0.00059 0.56867 89. RY*( 2) H 12 0.00007 2.06273 90. RY*( 3) H 12 0.00005 2.14041 91. RY*( 4) H 12 0.00000 2.81565 92. RY*( 1) C 13 0.00114 0.96575 93. RY*( 2) C 13 0.00094 0.65360 94. RY*( 3) C 13 0.00094 0.65360 95. RY*( 4) C 13 0.00016 0.83826 96. RY*( 5) C 13 0.00001 4.05536 97. RY*( 6) C 13 0.00001 2.03314 98. RY*( 7) C 13 0.00001 2.04860 99. RY*( 8) C 13 0.00001 2.05977 100. RY*( 9) C 13 0.00001 1.74786 101. RY*( 10) C 13 0.00001 1.74783 102. RY*( 1) H 14 0.00059 0.56867 103. RY*( 2) H 14 0.00007 2.06273 104. RY*( 3) H 14 0.00005 2.14041 105. RY*( 4) H 14 0.00000 2.81565 106. RY*( 1) H 15 0.00059 0.56867 107. RY*( 2) H 15 0.00007 2.06273 108. RY*( 3) H 15 0.00005 2.14041 109. RY*( 4) H 15 0.00000 2.81565 110. RY*( 1) H 16 0.00059 0.56867 111. RY*( 2) H 16 0.00007 2.06273 112. RY*( 3) H 16 0.00005 2.14041 113. RY*( 4) H 16 0.00000 2.81565 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 0.65135 118. RY*( 5) P 17 0.00449 0.65135 119. RY*( 6) P 17 0.00204 0.50085 120. RY*( 7) P 17 0.00048 0.22988 121. RY*( 8) P 17 0.00048 0.22988 122. RY*( 9) P 17 0.00048 0.22988 123. RY*( 10) P 17 0.00000 3.25264 124. BD*( 1) C 1 - H 2 0.00439 0.27761 125. BD*( 1) C 1 - H 3 0.00439 0.27761 126. BD*( 1) C 1 - H 4 0.00439 0.27761 127. BD*( 1) C 1 - P 17 0.04345 0.03236 128. BD*( 1) C 5 - H 6 0.00439 0.27761 129. BD*( 1) C 5 - H 7 0.00439 0.27761 130. BD*( 1) C 5 - H 8 0.00439 0.27761 131. BD*( 1) C 5 - P 17 0.04345 0.03236 132. BD*( 1) C 9 - H 10 0.00439 0.27761 133. BD*( 1) C 9 - H 11 0.00439 0.27761 134. BD*( 1) C 9 - H 12 0.00439 0.27761 135. BD*( 1) C 9 - P 17 0.04345 0.03236 136. BD*( 1) C 13 - H 14 0.00439 0.27761 137. BD*( 1) C 13 - H 15 0.00439 0.27761 138. BD*( 1) C 13 - H 16 0.00439 0.27761 139. BD*( 1) C 13 - P 17 0.04345 0.03236 ------------------------------- Total Lewis 49.72315 ( 99.4463%) Valence non-Lewis 0.22653 ( 0.4531%) 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 --- -0.0018 -0.0010 0.0008 24.2602 24.2602 24.2602 Low frequencies --- 160.2544 194.9745 194.9745 Diagonal vibrational polarizability: 3.5301854 3.5301854 3.5301854 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 -- 160.2544 194.9745 194.9745 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0152 0.0230 0.0230 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 0.00 0.01 0.01 -0.02 0.01 2 1 0.20 0.00 -0.20 -0.31 0.00 0.30 -0.01 -0.04 0.02 3 1 -0.20 0.20 0.00 0.28 -0.29 0.02 0.03 -0.03 0.02 4 1 0.00 -0.20 0.20 -0.02 0.29 -0.29 0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.00 -0.01 6 1 -0.20 0.00 -0.20 0.01 -0.04 0.01 -0.30 0.00 -0.30 7 1 0.20 -0.20 0.00 0.01 -0.01 -0.02 0.28 -0.28 -0.02 8 1 0.00 0.20 0.20 0.02 -0.03 -0.03 -0.02 0.28 0.28 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.02 0.01 10 1 0.00 -0.20 -0.20 -0.02 -0.28 -0.27 0.02 0.01 0.00 11 1 -0.20 0.00 0.20 -0.29 0.00 0.29 -0.01 0.04 0.02 12 1 0.20 0.20 0.00 0.27 0.27 0.02 0.03 0.03 0.02 13 6 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.01 14 1 0.00 0.20 -0.20 0.02 0.04 -0.04 -0.02 -0.28 0.28 15 1 0.20 0.00 0.20 0.02 0.04 0.02 -0.30 0.00 -0.30 16 1 -0.20 -0.20 0.00 0.00 0.00 -0.02 0.28 0.28 -0.02 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 -- 194.9745 222.9924 222.9924 Red. masses -- 1.0255 2.3411 2.3411 Frc consts -- 0.0230 0.0686 0.0686 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 0.18 0.00 -0.18 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 0.08 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 -0.21 0.21 -0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 8 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.08 9 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 10 1 0.03 -0.22 -0.22 0.15 0.15 0.15 0.25 -0.09 -0.08 11 1 -0.19 0.00 0.19 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 0.03 -0.21 0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.08 15 1 -0.18 0.00 -0.18 0.00 -0.29 0.00 -0.17 0.00 -0.17 16 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 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 -- 270.9280 270.9280 270.9280 Red. masses -- 2.4769 2.4769 2.4769 Frc consts -- 0.1071 0.1071 0.1071 IR Inten -- 1.7716 1.7716 1.7716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.10 0.03 0.14 0.03 -0.11 0.00 0.11 2 1 0.00 0.25 0.00 0.10 0.28 0.10 -0.18 0.00 0.18 3 1 -0.20 0.06 -0.19 -0.04 0.14 -0.04 -0.04 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.04 0.14 -0.04 -0.31 -0.14 0.04 5 6 -0.10 0.05 0.10 -0.11 0.00 -0.10 0.03 0.14 -0.03 6 1 0.00 0.25 0.00 -0.18 0.00 -0.18 0.10 0.27 -0.10 7 1 -0.20 0.06 0.20 -0.05 0.14 -0.31 -0.04 0.14 0.04 8 1 -0.19 0.06 0.20 -0.32 -0.14 -0.04 -0.04 0.14 0.04 9 6 0.10 0.05 0.10 0.03 -0.14 0.03 -0.11 0.00 0.11 10 1 0.19 0.06 0.20 -0.04 -0.14 -0.04 -0.31 0.14 0.04 11 1 0.00 0.25 0.00 0.10 -0.27 0.10 -0.18 0.00 0.18 12 1 0.20 0.06 0.19 -0.04 -0.14 -0.04 -0.04 -0.14 0.31 13 6 0.10 0.05 -0.10 -0.10 0.00 -0.11 0.03 -0.14 -0.03 14 1 0.20 0.06 -0.20 -0.31 0.14 -0.05 -0.04 -0.14 0.04 15 1 0.00 0.25 0.00 -0.18 0.00 -0.18 0.10 -0.27 -0.10 16 1 0.20 0.06 -0.19 -0.04 -0.14 -0.32 -0.04 -0.14 0.04 17 15 0.00 -0.13 0.00 0.09 0.00 0.09 0.09 0.00 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.6879 756.5282 756.5282 Red. masses -- 3.9094 3.5867 3.5867 Frc consts -- 0.8703 1.2095 1.2095 IR Inten -- 0.0000 4.2613 4.2613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.08 -0.02 -0.08 0.17 0.19 0.17 2 1 -0.14 -0.14 -0.14 -0.20 -0.26 -0.20 0.14 0.11 0.13 3 1 -0.14 -0.14 -0.14 0.06 -0.04 0.04 0.22 0.18 0.21 4 1 -0.14 -0.14 -0.14 0.04 -0.05 0.06 0.22 0.19 0.23 5 6 0.15 0.15 -0.15 -0.13 -0.08 0.11 0.01 0.03 -0.08 6 1 0.14 0.14 -0.14 -0.20 -0.27 0.24 0.13 0.08 0.00 7 1 0.14 0.14 -0.14 -0.04 -0.14 0.08 -0.08 -0.12 0.16 8 1 0.14 0.14 -0.14 0.03 -0.05 -0.02 0.19 0.19 -0.10 9 6 0.15 -0.15 0.15 0.16 -0.12 0.16 0.10 -0.15 0.10 10 1 0.14 -0.14 0.14 0.08 -0.14 0.07 0.21 -0.14 0.22 11 1 0.14 -0.14 0.14 0.24 -0.28 0.24 0.01 0.05 0.00 12 1 0.14 -0.14 0.14 0.07 -0.14 0.09 0.22 -0.12 0.19 13 6 -0.15 0.15 0.15 0.11 -0.07 -0.13 -0.07 0.01 0.00 14 1 -0.14 0.14 0.14 0.07 -0.14 -0.03 0.18 -0.13 -0.10 15 1 -0.14 0.14 0.14 0.24 -0.27 -0.20 0.00 0.08 0.13 16 1 -0.14 0.14 0.14 -0.03 -0.04 0.04 -0.08 0.17 0.17 17 15 0.00 0.00 0.00 -0.03 0.17 -0.04 -0.12 -0.05 -0.12 13 14 15 T2 T1 T1 Frequencies -- 756.5282 823.6531 823.6531 Red. masses -- 3.5867 1.1711 1.1711 Frc consts -- 1.2095 0.4681 0.4681 IR Inten -- 4.2613 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.04 -0.05 0.01 0.01 0.04 -0.04 2 1 0.06 -0.01 -0.08 0.14 0.27 0.22 -0.19 -0.20 -0.08 3 1 -0.10 -0.17 -0.19 -0.14 0.09 -0.04 0.19 0.12 0.24 4 1 0.18 0.15 0.09 -0.24 -0.09 -0.22 -0.03 -0.12 0.07 5 6 0.14 0.17 -0.14 -0.04 0.04 -0.01 -0.01 0.05 0.04 6 1 0.06 0.02 -0.07 -0.07 -0.20 0.19 -0.22 -0.27 0.14 7 1 0.23 0.17 -0.22 0.07 -0.12 0.04 0.22 0.09 -0.24 8 1 0.21 0.16 -0.23 0.24 0.12 -0.19 0.04 -0.09 -0.14 9 6 -0.04 0.00 0.04 0.04 0.05 0.01 0.01 -0.04 -0.04 10 1 0.18 -0.16 0.09 -0.24 0.09 -0.22 -0.04 0.12 0.07 11 1 0.07 -0.01 -0.06 0.14 -0.27 0.22 -0.19 0.20 -0.07 12 1 -0.10 0.16 -0.19 -0.13 -0.09 -0.03 0.19 -0.12 0.24 13 6 0.15 -0.18 -0.14 -0.04 -0.04 -0.01 -0.01 -0.05 0.04 14 1 0.21 -0.16 -0.23 0.24 -0.12 -0.19 0.03 0.09 -0.13 15 1 0.08 -0.04 -0.08 -0.08 0.20 0.19 -0.22 0.27 0.14 16 1 0.23 -0.17 -0.22 0.07 0.12 0.03 0.22 -0.09 -0.24 17 15 -0.12 0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.6531 973.3596 973.3596 Red. masses -- 1.1711 1.2988 1.2988 Frc consts -- 0.4681 0.7250 0.7250 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 -0.11 -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 -0.12 -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 0.10 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 -0.10 0.23 0.22 -0.12 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 0.20 -0.11 0.23 -0.22 0.12 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 -0.20 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 -0.24 0.21 0.11 -0.23 0.22 0.12 -0.13 0.01 0.18 15 1 -0.10 0.00 -0.11 -0.10 0.00 -0.10 0.19 -0.26 -0.19 16 1 0.11 -0.21 -0.24 0.12 -0.22 -0.23 -0.18 0.01 0.13 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 -- 1013.3053 1013.3053 1013.3053 Red. masses -- 1.5936 1.5936 1.5936 Frc consts -- 0.9641 0.9641 0.9641 IR Inten -- 77.7376 77.7376 77.7376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.07 -0.02 0.08 -0.03 0.04 -0.02 0.04 2 1 0.13 -0.02 -0.15 -0.20 -0.25 -0.18 0.13 0.18 0.13 3 1 -0.11 -0.27 -0.25 0.23 0.03 0.17 -0.08 0.03 -0.04 4 1 0.28 0.27 0.14 0.13 -0.02 0.21 -0.04 0.03 -0.08 5 6 -0.04 0.04 0.04 -0.03 0.08 0.01 0.07 0.01 0.07 6 1 -0.17 -0.23 0.17 -0.14 -0.21 0.17 -0.16 -0.03 -0.12 7 1 0.13 -0.03 -0.07 0.18 -0.02 -0.11 0.15 0.27 -0.28 8 1 0.07 -0.03 -0.13 0.18 0.05 -0.21 -0.25 -0.26 0.10 9 6 -0.07 0.01 0.07 0.02 0.07 0.01 0.04 0.04 0.04 10 1 0.26 -0.26 0.11 -0.16 0.03 -0.20 -0.08 -0.03 -0.14 11 1 0.15 -0.02 -0.13 0.14 -0.20 0.16 0.17 -0.24 0.17 12 1 -0.14 0.27 -0.28 -0.18 -0.01 -0.12 -0.14 -0.03 -0.08 13 6 -0.04 -0.03 0.04 0.02 0.08 -0.03 0.07 0.01 0.07 14 1 0.05 0.03 -0.10 -0.12 -0.03 0.20 -0.28 0.27 0.15 15 1 -0.14 0.19 0.14 0.20 -0.24 -0.16 -0.12 -0.03 -0.16 16 1 0.09 0.03 -0.05 -0.23 0.04 0.18 0.10 -0.26 -0.25 17 15 0.07 -0.01 -0.07 0.00 -0.09 0.01 -0.07 -0.01 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1361.8468 1361.8468 1361.8468 Red. masses -- 1.2055 1.2055 1.2055 Frc consts -- 1.3173 1.3173 1.3173 IR Inten -- 21.0739 21.0739 21.0739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.06 0.01 0.01 0.00 0.03 0.04 0.03 2 1 0.15 0.36 0.15 -0.04 -0.05 -0.01 -0.09 -0.22 -0.10 3 1 0.16 0.15 0.35 -0.02 -0.02 -0.05 -0.08 -0.11 -0.22 4 1 0.35 0.15 0.16 -0.05 -0.04 -0.01 -0.22 -0.10 -0.09 5 6 -0.01 0.00 0.00 0.06 0.06 -0.06 0.02 0.02 -0.02 6 1 0.03 0.03 0.00 -0.17 -0.40 0.17 -0.06 -0.12 0.06 7 1 0.02 0.00 -0.03 -0.18 -0.17 0.40 -0.04 -0.07 0.13 8 1 0.03 0.02 -0.01 -0.40 -0.17 0.18 -0.13 -0.07 0.04 9 6 -0.05 0.05 -0.05 -0.01 0.02 -0.02 -0.04 0.04 -0.04 10 1 0.33 -0.14 0.15 0.10 -0.03 0.04 0.24 -0.12 0.09 11 1 0.14 -0.33 0.14 0.02 -0.09 0.06 0.11 -0.24 0.10 12 1 0.15 -0.13 0.33 0.03 -0.05 0.09 0.09 -0.11 0.25 13 6 0.00 0.00 0.00 0.04 -0.04 -0.04 -0.05 0.06 0.05 14 1 0.00 -0.01 0.00 -0.25 0.10 0.12 0.34 -0.15 -0.14 15 1 0.02 -0.01 0.01 -0.11 0.26 0.11 0.15 -0.33 -0.15 16 1 0.01 0.01 -0.01 -0.12 0.10 0.25 0.14 -0.15 -0.34 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 -- 1389.0069 1454.2141 1454.2141 Red. masses -- 1.1845 1.0489 1.0489 Frc consts -- 1.3465 1.3069 1.3069 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 0.01 0.01 0.01 -0.03 0.02 2 1 0.11 0.24 0.11 0.20 0.08 -0.13 0.00 -0.18 -0.14 3 1 0.11 0.11 0.24 0.21 -0.18 0.05 -0.16 0.26 0.13 4 1 0.24 0.11 0.11 -0.13 -0.08 -0.02 0.05 0.30 -0.26 5 6 0.04 0.04 -0.04 0.02 -0.03 -0.01 -0.01 -0.01 -0.02 6 1 -0.11 -0.24 0.11 -0.15 -0.18 -0.01 0.13 -0.08 0.19 7 1 -0.11 -0.11 0.24 -0.27 0.30 -0.05 0.02 0.08 -0.13 8 1 -0.24 -0.11 0.11 0.13 0.26 0.16 -0.05 0.18 0.21 9 6 0.04 -0.04 0.04 -0.02 -0.01 0.01 0.01 0.03 0.02 10 1 -0.24 0.11 -0.11 -0.13 0.08 -0.02 0.05 -0.30 -0.27 11 1 -0.11 0.24 -0.11 0.20 -0.08 -0.13 0.01 0.18 -0.15 12 1 -0.11 0.11 -0.24 0.22 0.18 0.05 -0.16 -0.26 0.13 13 6 -0.04 0.04 0.04 0.02 0.03 -0.01 -0.01 0.01 -0.02 14 1 0.24 -0.11 -0.11 0.13 -0.26 0.16 -0.05 -0.18 0.22 15 1 0.11 -0.24 -0.11 -0.14 0.18 -0.01 0.14 0.08 0.20 16 1 0.11 -0.11 -0.24 -0.27 -0.30 -0.05 0.02 -0.08 -0.13 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 -- 1454.2141 1461.6840 1461.6840 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3069 1.3131 1.3131 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 0.26 0.00 -0.26 -0.26 0.00 0.25 -0.07 -0.17 -0.07 3 1 0.18 -0.07 0.14 -0.18 0.07 -0.14 -0.19 0.25 0.08 4 1 -0.14 0.08 -0.18 0.14 -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 0.26 0.00 0.25 0.07 0.17 -0.07 7 1 0.18 -0.07 -0.14 0.18 -0.07 -0.14 0.19 -0.25 0.08 8 1 -0.14 0.08 0.18 -0.14 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 -0.14 -0.07 -0.18 -0.08 0.25 0.19 11 1 -0.26 0.00 0.25 0.26 0.00 -0.25 0.07 -0.17 0.07 12 1 -0.18 -0.08 -0.14 0.18 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 0.14 0.07 -0.18 0.14 0.07 -0.18 0.08 -0.25 0.19 15 1 -0.26 0.00 -0.25 -0.26 0.00 -0.25 -0.07 0.17 0.07 16 1 -0.18 -0.08 0.14 -0.18 -0.07 0.14 -0.19 -0.25 -0.08 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 -- 1481.1679 1481.1679 1481.1679 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3456 1.3456 1.3456 IR Inten -- 25.5185 25.5185 25.5185 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 -0.13 -0.06 0.06 0.17 0.08 3 1 -0.23 0.09 -0.18 -0.14 0.21 0.09 0.17 -0.23 -0.07 4 1 0.19 -0.07 0.22 0.08 0.21 -0.15 -0.06 -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 -0.02 -0.30 0.04 0.18 -0.10 7 1 -0.13 0.19 -0.07 -0.24 0.10 0.18 0.16 -0.24 0.09 8 1 0.08 0.19 0.12 0.19 -0.06 -0.21 -0.06 -0.25 -0.21 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 -0.16 -0.11 0.09 -0.26 -0.19 11 1 -0.31 0.00 0.31 -0.03 0.09 -0.04 -0.08 0.19 -0.07 12 1 -0.23 -0.08 -0.18 -0.10 -0.16 0.07 -0.20 -0.27 0.08 13 6 0.00 0.02 0.00 0.02 0.00 0.02 0.01 0.02 -0.01 14 1 0.08 -0.18 0.11 0.17 0.11 -0.25 0.10 -0.24 0.16 15 1 -0.05 0.10 0.04 -0.30 -0.02 -0.31 -0.11 0.18 0.04 16 1 -0.12 -0.18 -0.07 -0.21 -0.05 0.19 -0.21 -0.26 -0.06 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 -- 3063.6867 3063.6867 3063.6867 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7131 5.7131 5.7131 IR Inten -- 4.8841 4.8841 4.8841 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 0.02 0.02 0.00 0.00 0.00 2 1 -0.16 0.16 -0.16 -0.24 0.24 -0.24 -0.01 0.01 -0.01 3 1 -0.15 -0.15 0.16 -0.24 -0.24 0.25 -0.02 -0.02 0.02 4 1 0.16 -0.15 -0.15 0.25 -0.24 -0.24 0.01 -0.01 -0.01 5 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.02 6 1 -0.18 0.18 0.18 -0.01 0.01 0.01 0.22 -0.23 -0.22 7 1 -0.17 -0.17 -0.18 -0.01 -0.01 -0.01 0.23 0.23 0.23 8 1 0.18 -0.17 0.17 0.02 -0.02 0.02 -0.23 0.23 -0.23 9 6 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.00 0.00 0.00 10 1 -0.18 -0.17 0.17 0.23 0.23 -0.23 0.00 0.00 0.00 11 1 0.18 0.18 0.18 -0.22 -0.23 -0.22 0.00 0.00 0.00 12 1 0.17 -0.17 -0.18 -0.23 0.23 0.23 0.00 0.00 0.00 13 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.02 0.02 14 1 -0.16 -0.15 -0.15 0.00 0.00 0.00 -0.25 -0.24 -0.24 15 1 0.16 0.16 -0.16 0.00 0.00 0.00 0.24 0.24 -0.24 16 1 0.15 -0.15 0.16 0.00 0.00 0.00 0.24 -0.24 0.25 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 -- 3065.8080 3157.0625 3157.0625 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7222 6.4938 6.4938 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 0.01 0.24 -0.23 0.24 3 1 0.17 0.17 -0.17 0.20 0.21 -0.20 -0.12 -0.11 0.12 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 0.01 -0.24 0.23 0.24 7 1 -0.17 -0.17 -0.17 -0.20 -0.21 -0.20 0.12 0.11 0.12 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 -0.01 -0.24 -0.23 -0.24 12 1 -0.17 0.17 0.17 -0.20 0.21 0.20 0.12 -0.11 -0.12 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 0.12 15 1 0.17 0.17 -0.17 -0.01 0.00 -0.01 0.24 0.23 -0.24 16 1 0.17 -0.17 0.17 0.20 -0.21 0.20 -0.12 0.11 -0.12 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 -- 3157.5594 3157.5594 3157.5594 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4838 6.4838 6.4838 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.00 -0.04 0.03 0.03 0.00 -0.03 2 1 -0.17 0.17 -0.18 -0.23 0.22 -0.23 0.01 0.00 -0.01 3 1 -0.02 -0.03 0.02 0.21 0.20 -0.20 -0.20 -0.21 0.20 4 1 -0.20 0.20 0.20 -0.03 0.02 0.03 -0.20 0.21 0.20 5 6 -0.03 0.04 0.00 0.00 -0.03 -0.03 0.03 0.00 0.03 6 1 0.23 -0.22 -0.23 -0.18 0.17 0.17 0.01 0.00 0.00 7 1 -0.03 -0.02 -0.02 0.20 0.20 0.20 -0.20 -0.21 -0.20 8 1 0.20 -0.20 0.21 0.02 -0.03 0.02 -0.20 0.21 -0.20 9 6 0.03 0.03 0.00 0.00 0.04 0.03 -0.03 0.00 0.03 10 1 -0.20 -0.20 0.21 -0.02 -0.02 0.03 0.20 0.21 -0.20 11 1 -0.17 -0.17 -0.18 -0.23 -0.22 -0.23 -0.01 0.00 0.01 12 1 -0.02 0.03 0.03 0.21 -0.20 -0.20 0.20 -0.21 -0.20 13 6 -0.03 -0.04 0.00 0.00 0.03 -0.03 -0.03 0.00 -0.03 14 1 0.20 0.20 0.21 0.03 0.03 0.02 0.20 0.21 0.20 15 1 0.23 0.22 -0.23 -0.18 -0.17 0.17 0.00 0.00 -0.01 16 1 -0.03 0.02 -0.03 0.21 -0.20 0.20 0.20 -0.21 0.20 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 -- 3159.5321 3159.5321 3159.5321 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4967 6.4967 6.4967 IR Inten -- 3.7218 3.7218 3.7218 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.03 0.00 0.03 -0.03 0.02 -0.04 0.02 2 1 -0.06 0.07 -0.08 0.17 -0.16 0.16 -0.23 0.22 -0.23 3 1 -0.20 -0.21 0.20 -0.16 -0.16 0.16 0.13 0.12 -0.12 4 1 -0.26 0.27 0.27 -0.01 0.01 0.00 -0.10 0.10 0.11 5 6 0.03 -0.03 0.00 -0.03 -0.01 -0.04 0.02 -0.04 -0.02 6 1 -0.17 0.17 0.17 -0.06 0.05 0.05 -0.23 0.22 0.23 7 1 0.00 -0.01 0.00 0.26 0.26 0.25 0.13 0.12 0.12 8 1 -0.16 0.16 -0.17 0.21 -0.22 0.21 -0.11 0.10 -0.11 9 6 0.04 0.01 -0.03 0.00 -0.02 -0.03 -0.02 -0.04 -0.02 10 1 -0.25 -0.26 0.25 -0.01 -0.02 0.01 0.13 0.13 -0.14 11 1 -0.04 -0.04 -0.05 0.16 0.15 0.15 0.24 0.23 0.24 12 1 -0.21 0.22 0.21 -0.16 0.16 0.15 -0.12 0.11 0.11 13 6 0.03 0.02 0.00 -0.03 0.01 -0.04 -0.02 -0.04 0.02 14 1 -0.15 -0.15 -0.16 0.20 0.21 0.20 0.13 0.13 0.14 15 1 -0.15 -0.14 0.15 -0.07 -0.06 0.06 0.24 0.24 -0.24 16 1 -0.01 0.02 -0.01 0.26 -0.27 0.26 -0.12 0.11 -0.11 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 -- 545.33672 545.33672 545.33672 X 0.18584 0.98258 0.00000 Y 0.98258 -0.18584 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15883 0.15883 0.15883 Rotational constants (GHZ): 3.30941 3.30941 3.30941 Zero-point vibrational energy 401180.5 (Joules/Mol) 95.88444 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.57 280.52 280.52 280.52 320.84 (Kelvin) 320.84 389.80 389.80 389.80 884.40 1088.47 1088.47 1088.47 1185.05 1185.05 1185.05 1400.45 1400.45 1457.92 1457.92 1457.92 1959.39 1959.39 1959.39 1998.47 2092.29 2092.29 2092.29 2103.03 2103.03 2131.07 2131.07 2131.07 4407.96 4407.96 4407.96 4411.01 4542.30 4542.30 4543.02 4543.02 4543.02 4545.86 4545.86 4545.86 Zero-point correction= 0.152802 (Hartree/Particle) Thermal correction to Energy= 0.161299 Thermal correction to Enthalpy= 0.162244 Thermal correction to Gibbs Free Energy= 0.123659 Sum of electronic and zero-point Energies= -500.674229 Sum of electronic and thermal Energies= -500.665731 Sum of electronic and thermal Enthalpies= -500.664787 Sum of electronic and thermal Free Energies= -500.703372 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.217 30.250 81.209 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.439 24.288 20.121 Vibration 1 0.622 1.891 2.547 Vibration 2 0.636 1.847 2.180 Vibration 3 0.636 1.847 2.180 Vibration 4 0.636 1.847 2.180 Vibration 5 0.649 1.806 1.935 Vibration 6 0.649 1.806 1.935 Vibration 7 0.675 1.727 1.590 Vibration 8 0.675 1.727 1.590 Vibration 9 0.675 1.727 1.590 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.132134D-56 -56.878985 -130.968704 Total V=0 0.253930D+14 13.404714 30.865494 Vib (Bot) 0.321996D-68 -68.492149 -157.709002 Vib (Bot) 1 0.126143D+01 0.100863 0.232247 Vib (Bot) 2 0.102462D+01 0.010561 0.024318 Vib (Bot) 3 0.102462D+01 0.010561 0.024318 Vib (Bot) 4 0.102462D+01 0.010561 0.024318 Vib (Bot) 5 0.885924D+00 -0.052604 -0.121124 Vib (Bot) 6 0.885924D+00 -0.052604 -0.121124 Vib (Bot) 7 0.712994D+00 -0.146914 -0.338282 Vib (Bot) 8 0.712994D+00 -0.146914 -0.338282 Vib (Bot) 9 0.712994D+00 -0.146914 -0.338282 Vib (Bot) 10 0.239243D+00 -0.621160 -1.430275 Vib (V=0) 0.618800D+02 1.791550 4.125197 Vib (V=0) 1 0.185691D+01 0.268791 0.618914 Vib (V=0) 2 0.164010D+01 0.214872 0.494760 Vib (V=0) 3 0.164010D+01 0.214872 0.494760 Vib (V=0) 4 0.164010D+01 0.214872 0.494760 Vib (V=0) 5 0.151728D+01 0.181066 0.416920 Vib (V=0) 6 0.151728D+01 0.181066 0.416920 Vib (V=0) 7 0.137084D+01 0.136986 0.315423 Vib (V=0) 8 0.137084D+01 0.136986 0.315423 Vib (V=0) 9 0.137084D+01 0.136986 0.315423 Vib (V=0) 10 0.105429D+01 0.022960 0.052867 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120133D+05 4.079662 9.393770 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001051 -0.000001051 -0.000001051 2 1 0.000007536 0.000013061 0.000007536 3 1 0.000007536 0.000007536 0.000013061 4 1 0.000013061 0.000007536 0.000007536 5 6 0.000001051 0.000001051 -0.000001051 6 1 -0.000007536 -0.000013061 0.000007536 7 1 -0.000007536 -0.000007536 0.000013061 8 1 -0.000013061 -0.000007536 0.000007536 9 6 0.000001051 -0.000001051 0.000001051 10 1 -0.000013061 0.000007536 -0.000007536 11 1 -0.000007536 0.000013061 -0.000007536 12 1 -0.000007536 0.000007536 -0.000013061 13 6 -0.000001051 0.000001051 0.000001051 14 1 0.000013061 -0.000007536 -0.000007536 15 1 0.000007536 -0.000013061 -0.000007536 16 1 0.000007536 -0.000007536 -0.000013061 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013061 RMS 0.000008193 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 --- 0.00098 0.00152 0.00152 0.00152 0.00423 Eigenvalues --- 0.00423 0.00724 0.00724 0.00724 0.03884 Eigenvalues --- 0.03884 0.03884 0.03922 0.05247 0.05247 Eigenvalues --- 0.05247 0.06198 0.06198 0.09890 0.09890 Eigenvalues --- 0.09890 0.10177 0.10177 0.10177 0.11146 Eigenvalues --- 0.11146 0.16004 0.16004 0.16004 0.20354 Eigenvalues --- 0.35793 0.35793 0.35793 0.56695 0.65039 Eigenvalues --- 0.65039 0.65039 0.72723 0.72723 0.72723 Eigenvalues --- 0.83539 0.83539 0.83539 0.86515 0.86515 Angle between quadratic step and forces= 18.49 degrees. ClnCor: largest displacement from symmetrization is 2.43D-11 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-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 1.98162 0.00000 0.00000 0.00010 0.00010 1.98172 Y1 1.98162 0.00000 0.00000 0.00010 0.00010 1.98172 Z1 1.98162 0.00000 0.00000 0.00010 0.00010 1.98172 X2 3.18106 0.00001 0.00000 0.00019 0.00019 3.18125 Y2 0.80217 0.00001 0.00000 0.00028 0.00028 0.80245 Z2 3.18106 0.00001 0.00000 0.00019 0.00019 3.18125 X3 3.18106 0.00001 0.00000 0.00019 0.00019 3.18125 Y3 3.18106 0.00001 0.00000 0.00019 0.00019 3.18125 Z3 0.80217 0.00001 0.00000 0.00028 0.00028 0.80245 X4 0.80217 0.00001 0.00000 0.00028 0.00028 0.80245 Y4 3.18106 0.00001 0.00000 0.00019 0.00019 3.18125 Z4 3.18106 0.00001 0.00000 0.00019 0.00019 3.18125 X5 -1.98162 0.00000 0.00000 -0.00010 -0.00010 -1.98172 Y5 -1.98162 0.00000 0.00000 -0.00010 -0.00010 -1.98172 Z5 1.98162 0.00000 0.00000 0.00010 0.00010 1.98172 X6 -3.18106 -0.00001 0.00000 -0.00019 -0.00019 -3.18125 Y6 -0.80217 -0.00001 0.00000 -0.00028 -0.00028 -0.80245 Z6 3.18106 0.00001 0.00000 0.00019 0.00019 3.18125 X7 -3.18106 -0.00001 0.00000 -0.00019 -0.00019 -3.18125 Y7 -3.18106 -0.00001 0.00000 -0.00019 -0.00019 -3.18125 Z7 0.80217 0.00001 0.00000 0.00028 0.00028 0.80245 X8 -0.80217 -0.00001 0.00000 -0.00028 -0.00028 -0.80245 Y8 -3.18106 -0.00001 0.00000 -0.00019 -0.00019 -3.18125 Z8 3.18106 0.00001 0.00000 0.00019 0.00019 3.18125 X9 -1.98162 0.00000 0.00000 -0.00010 -0.00010 -1.98172 Y9 1.98162 0.00000 0.00000 0.00010 0.00010 1.98172 Z9 -1.98162 0.00000 0.00000 -0.00010 -0.00010 -1.98172 X10 -0.80217 -0.00001 0.00000 -0.00028 -0.00028 -0.80245 Y10 3.18106 0.00001 0.00000 0.00019 0.00019 3.18125 Z10 -3.18106 -0.00001 0.00000 -0.00019 -0.00019 -3.18125 X11 -3.18106 -0.00001 0.00000 -0.00019 -0.00019 -3.18125 Y11 0.80217 0.00001 0.00000 0.00028 0.00028 0.80245 Z11 -3.18106 -0.00001 0.00000 -0.00019 -0.00019 -3.18125 X12 -3.18106 -0.00001 0.00000 -0.00019 -0.00019 -3.18125 Y12 3.18106 0.00001 0.00000 0.00019 0.00019 3.18125 Z12 -0.80217 -0.00001 0.00000 -0.00028 -0.00028 -0.80245 X13 1.98162 0.00000 0.00000 0.00010 0.00010 1.98172 Y13 -1.98162 0.00000 0.00000 -0.00010 -0.00010 -1.98172 Z13 -1.98162 0.00000 0.00000 -0.00010 -0.00010 -1.98172 X14 0.80217 0.00001 0.00000 0.00028 0.00028 0.80245 Y14 -3.18106 -0.00001 0.00000 -0.00019 -0.00019 -3.18125 Z14 -3.18106 -0.00001 0.00000 -0.00019 -0.00019 -3.18125 X15 3.18106 0.00001 0.00000 0.00019 0.00019 3.18125 Y15 -0.80217 -0.00001 0.00000 -0.00028 -0.00028 -0.80245 Z15 -3.18106 -0.00001 0.00000 -0.00019 -0.00019 -3.18125 X16 3.18106 0.00001 0.00000 0.00019 0.00019 3.18125 Y16 -3.18106 -0.00001 0.00000 -0.00019 -0.00019 -3.18125 Z16 -0.80217 -0.00001 0.00000 -0.00028 -0.00028 -0.80245 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 0.000013 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-3.841589D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-048|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| OJA16|02-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity integral=grid=ultrafine||[P(CH3)4]+ Frequency Analysis||1,1|C, 1.04863,1.04863,1.04863|H,1.683342,0.424492,1.683342|H,1.683342,1.6833 42,0.424492|H,0.424492,1.683342,1.683342|C,-1.04863,-1.04863,1.04863|H ,-1.683342,-0.424492,1.683342|H,-1.683342,-1.683342,0.424492|H,-0.4244 92,-1.683342,1.683342|C,-1.04863,1.04863,-1.04863|H,-0.424492,1.683342 ,-1.683342|H,-1.683342,0.424492,-1.683342|H,-1.683342,1.683342,-0.4244 92|C,1.04863,-1.04863,-1.04863|H,0.424492,-1.683342,-1.683342|H,1.6833 42,-0.424492,-1.683342|H,1.683342,-1.683342,-0.424492|P,0.,0.,0.||Vers ion=EM64W-G09RevD.01|State=1-A1|HF=-500.8270304|RMSD=3.383e-009|RMSF=8 .193e-006|ZeroPoint=0.1528016|Thermal=0.1612994|Dipole=0.,0.,0.|Dipole Deriv=-0.2697368,0.0056538,0.0056538,0.0056538,-0.2697368,0.0056538,0. 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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 02 16:40:31 2019.