Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13500. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hk4117\Desktop\3rdyearlab\P(CH3)4_CATION_OPT_6_SYMMETR IZED_opt_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- P(CH3)4 Cation -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.0489 1.0489 1.0489 H 1.68362 0.42471 1.68362 H 1.68362 1.68362 0.42471 H 0.42471 1.68362 1.68362 C -1.0489 -1.0489 1.0489 H -1.68362 -1.68362 0.42471 H -0.42471 -1.68362 1.68362 H -1.68362 -0.42471 1.68362 C -1.0489 1.0489 -1.0489 H -0.42471 1.68362 -1.68362 H -1.68362 0.42471 -1.68362 H -1.68362 1.68362 -0.42471 C 1.0489 -1.0489 -1.0489 H 0.42471 -1.68362 -1.68362 H 1.68362 -0.42471 -1.68362 H 1.68362 -1.68362 -0.42471 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 1.048903 1.048903 1.048903 2 1 0 1.683617 0.424709 1.683617 3 1 0 1.683617 1.683617 0.424709 4 1 0 0.424709 1.683617 1.683617 5 6 0 -1.048903 -1.048903 1.048903 6 1 0 -1.683617 -1.683617 0.424709 7 1 0 -0.424709 -1.683617 1.683617 8 1 0 -1.683617 -0.424709 1.683617 9 6 0 -1.048903 1.048903 -1.048903 10 1 0 -0.424709 1.683617 -1.683617 11 1 0 -1.683617 0.424709 -1.683617 12 1 0 -1.683617 1.683617 -0.424709 13 6 0 1.048903 -1.048903 -1.048903 14 1 0 0.424709 -1.683617 -1.683617 15 1 0 1.683617 -0.424709 -1.683617 16 1 0 1.683617 -1.683617 -0.424709 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093317 0.000000 3 H 1.093317 1.780365 0.000000 4 H 1.093317 1.780365 1.780365 0.000000 5 C 2.966746 3.168763 3.914454 3.168763 0.000000 6 H 3.914454 4.167512 4.761988 4.167512 1.093317 7 H 3.168763 2.981623 4.167512 3.472719 1.093317 8 H 3.168763 3.472719 4.167512 2.981623 1.093317 9 C 2.966746 3.914454 3.168763 3.168763 2.966746 10 H 3.168763 4.167512 2.981623 3.472719 3.914454 11 H 3.914454 4.761988 4.167512 4.167512 3.168763 12 H 3.168763 4.167512 3.472719 2.981623 3.168763 13 C 2.966746 3.168763 3.168763 3.914454 2.966746 14 H 3.914454 4.167512 4.167512 4.761988 3.168763 15 H 3.168763 3.472719 2.981623 4.167512 3.914454 16 H 3.168763 2.981623 3.472719 4.167512 3.168763 17 P 1.816753 2.418576 2.418576 2.418576 1.816753 6 7 8 9 10 6 H 0.000000 7 H 1.780365 0.000000 8 H 1.780365 1.780365 0.000000 9 C 3.168763 3.914454 3.168763 0.000000 10 H 4.167512 4.761988 4.167512 1.093317 0.000000 11 H 2.981623 4.167512 3.472719 1.093317 1.780365 12 H 3.472719 4.167512 2.981623 1.093317 1.780365 13 C 3.168763 3.168763 3.914454 2.966746 3.168763 14 H 2.981623 3.472719 4.167512 3.168763 3.472719 15 H 4.167512 4.167512 4.761988 3.168763 2.981623 16 H 3.472719 2.981623 4.167512 3.914454 4.167512 17 P 2.418576 2.418576 2.418576 1.816753 2.418576 11 12 13 14 15 11 H 0.000000 12 H 1.780365 0.000000 13 C 3.168763 3.914454 0.000000 14 H 2.981623 4.167512 1.093317 0.000000 15 H 3.472719 4.167512 1.093317 1.780365 0.000000 16 H 4.167512 4.761988 1.093317 1.780365 1.780365 17 P 2.418576 2.418576 1.816753 2.418576 2.418576 16 17 16 H 0.000000 17 P 2.418576 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 1.048903 1.048903 1.048903 2 1 0 1.683617 0.424709 1.683617 3 1 0 1.683617 1.683617 0.424709 4 1 0 0.424709 1.683617 1.683617 5 6 0 -1.048903 -1.048903 1.048903 6 1 0 -1.683617 -1.683617 0.424709 7 1 0 -0.424709 -1.683617 1.683617 8 1 0 -1.683617 -0.424709 1.683617 9 6 0 -1.048903 1.048903 -1.048903 10 1 0 -0.424709 1.683617 -1.683617 11 1 0 -1.683617 0.424709 -1.683617 12 1 0 -1.683617 1.683617 -0.424709 13 6 0 1.048903 -1.048903 -1.048903 14 1 0 0.424709 -1.683617 -1.683617 15 1 0 1.683617 -0.424709 -1.683617 16 1 0 1.683617 -1.683617 -0.424709 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3078607 3.3078607 3.3078607 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 262.6398950309 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827172206 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 0.10536578D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.20D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.64D-02 3.20D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.76D-04 4.69D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.97D-06 4.90D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.04D-08 2.69D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.43D-11 1.94D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.53D-13 9.82D-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 60.54 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 -- -77.34284 -10.37616 -10.37616 -10.37616 -10.37616 Alpha occ. eigenvalues -- -6.80824 -4.96979 -4.96979 -4.96979 -0.99265 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73299 -0.63371 Alpha occ. eigenvalues -- -0.63371 -0.63371 -0.60225 -0.60225 -0.57877 Alpha occ. eigenvalues -- -0.57877 -0.57877 -0.53924 -0.53924 -0.53924 Alpha virt. eigenvalues -- -0.11014 -0.11014 -0.11014 -0.10155 -0.05122 Alpha virt. eigenvalues -- -0.04127 -0.04127 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00633 0.00633 0.00633 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19721 0.19721 0.19721 0.24754 Alpha virt. eigenvalues -- 0.24754 0.29673 0.43574 0.43574 0.43574 Alpha virt. eigenvalues -- 0.46737 0.46737 0.46737 0.47389 0.56976 Alpha virt. eigenvalues -- 0.56976 0.57681 0.57681 0.57681 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69741 0.69741 0.69741 Alpha virt. eigenvalues -- 0.71105 0.71600 0.71600 0.71600 0.74104 Alpha virt. eigenvalues -- 0.74104 0.81603 0.81603 0.81603 1.09565 Alpha virt. eigenvalues -- 1.09565 1.09565 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23837 1.30718 1.30718 1.50566 1.50566 Alpha virt. eigenvalues -- 1.50566 1.75088 1.85229 1.85229 1.85229 Alpha virt. eigenvalues -- 1.85327 1.87418 1.87418 1.87998 1.87998 Alpha virt. eigenvalues -- 1.87998 1.93265 1.93265 1.93265 1.96517 Alpha virt. eigenvalues -- 1.96517 1.96517 2.14684 2.14684 2.14684 Alpha virt. eigenvalues -- 2.19101 2.19101 2.19101 2.19405 2.19405 Alpha virt. eigenvalues -- 2.41945 2.47491 2.47491 2.47491 2.61132 Alpha virt. eigenvalues -- 2.61132 2.65363 2.65363 2.65363 2.67378 Alpha virt. eigenvalues -- 2.67378 2.67378 2.95816 3.00648 3.00648 Alpha virt. eigenvalues -- 3.00648 3.22453 3.22453 3.22453 3.24323 Alpha virt. eigenvalues -- 3.24323 3.25153 3.25153 3.25153 3.34980 Alpha virt. eigenvalues -- 4.26246 4.27336 4.27336 4.27336 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34284 -10.37616 -10.37616 -10.37616 -10.37616 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00134 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00134 9 3PZ 0.00004 0.00027 0.00027 0.00047 0.00134 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 13 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 17 2S -0.00033 0.00082 0.00157 0.00082 0.00047 18 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 19 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 20 3PZ 0.00003 0.00009 0.00001 0.00006 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 22 2S -0.00033 0.00082 0.00082 0.00157 0.00047 23 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 24 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 25 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 26 4 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 27 2S -0.00033 0.00157 0.00082 0.00082 0.00047 28 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 29 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 30 3PZ 0.00003 0.00001 0.00009 0.00006 0.00008 31 5 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 32 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 33 2PX 0.00005 -0.00016 -0.00011 0.00011 0.00011 34 2PY 0.00005 -0.00011 -0.00016 0.00011 0.00011 35 2PZ -0.00005 0.00011 0.00011 -0.00016 -0.00011 36 3S 0.00069 0.00776 0.00776 -0.00776 -0.00964 37 3PX -0.00004 0.00047 0.00027 -0.00027 -0.00134 38 3PY -0.00004 0.00027 0.00047 -0.00027 -0.00134 39 3PZ 0.00004 -0.00027 -0.00027 0.00047 0.00134 40 4XX -0.00004 0.00447 0.00453 -0.00453 -0.00452 41 4YY -0.00004 0.00453 0.00447 -0.00453 -0.00452 42 4ZZ -0.00004 0.00453 0.00453 -0.00447 -0.00452 43 4XY -0.00008 0.00005 0.00005 -0.00008 -0.00012 44 4XZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 45 4YZ 0.00008 -0.00008 -0.00005 0.00005 0.00012 46 6 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 47 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 48 3PX -0.00003 0.00006 0.00009 -0.00001 -0.00008 49 3PY -0.00003 0.00009 0.00006 -0.00001 -0.00008 50 3PZ -0.00001 0.00007 0.00007 -0.00010 -0.00009 51 7 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 52 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 53 3PX 0.00001 -0.00010 -0.00007 0.00007 0.00009 54 3PY -0.00003 0.00001 0.00006 -0.00009 -0.00008 55 3PZ 0.00003 -0.00001 -0.00009 0.00006 0.00008 56 8 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 57 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 58 3PX -0.00003 0.00006 0.00001 -0.00009 -0.00008 59 3PY 0.00001 -0.00007 -0.00010 0.00007 0.00009 60 3PZ 0.00003 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0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00637 137 5XY 0.00000 0.01563 138 5XZ 0.00000 0.00000 0.01563 139 5YZ 0.00000 0.00000 0.00000 0.01563 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68071 3 2PX 0.71148 4 2PY 0.71148 5 2PZ 0.71148 6 3S 0.69089 7 3PX 0.34140 8 3PY 0.34140 9 3PZ 0.34140 10 4XX -0.01113 11 4YY -0.01113 12 4ZZ -0.01113 13 4XY 0.00731 14 4XZ 0.00731 15 4YZ 0.00731 16 2 H 1S 0.51537 17 2S 0.27859 18 3PX 0.00442 19 3PY 0.00399 20 3PZ 0.00442 21 3 H 1S 0.51537 22 2S 0.27859 23 3PX 0.00442 24 3PY 0.00442 25 3PZ 0.00399 26 4 H 1S 0.51537 27 2S 0.27859 28 3PX 0.00399 29 3PY 0.00442 30 3PZ 0.00442 31 5 C 1S 1.99197 32 2S 0.68071 33 2PX 0.71148 34 2PY 0.71148 35 2PZ 0.71148 36 3S 0.69089 37 3PX 0.34140 38 3PY 0.34140 39 3PZ 0.34140 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51537 47 2S 0.27859 48 3PX 0.00442 49 3PY 0.00442 50 3PZ 0.00399 51 7 H 1S 0.51537 52 2S 0.27859 53 3PX 0.00399 54 3PY 0.00442 55 3PZ 0.00442 56 8 H 1S 0.51537 57 2S 0.27859 58 3PX 0.00442 59 3PY 0.00399 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68071 63 2PX 0.71148 64 2PY 0.71148 65 2PZ 0.71148 66 3S 0.69089 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 0.51537 77 2S 0.27859 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51537 82 2S 0.27859 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51537 87 2S 0.27859 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68071 93 2PX 0.71148 94 2PY 0.71148 95 2PZ 0.71148 96 3S 0.69089 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 0.51537 107 2S 0.27859 108 3PX 0.00399 109 3PY 0.00442 110 3PZ 0.00442 111 15 H 1S 0.51537 112 2S 0.27859 113 3PX 0.00442 114 3PY 0.00399 115 3PZ 0.00442 116 16 H 1S 0.51537 117 2S 0.27859 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 1.21043 127 3PX 0.79621 128 3PY 0.79621 129 3PZ 0.79621 130 4S 0.15020 131 4PX 0.13228 132 4PY 0.13228 133 4PZ 0.13228 134 5XX 0.00066 135 5YY 0.00066 136 5ZZ 0.00066 137 5XY 0.05758 138 5XZ 0.05758 139 5YZ 0.05758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135499 0.377511 0.377511 0.377511 -0.032225 0.001666 2 H 0.377511 0.484086 -0.016362 -0.016362 -0.001793 0.000006 3 H 0.377511 -0.016362 0.484086 -0.016362 0.001666 -0.000029 4 H 0.377511 -0.016362 -0.016362 0.484086 -0.001793 0.000006 5 C -0.032225 -0.001793 0.001666 -0.001793 5.135499 0.377511 6 H 0.001666 0.000006 -0.000029 0.000006 0.377511 0.484086 7 H -0.001793 0.000785 0.000006 -0.000137 0.377511 -0.016362 8 H -0.001793 -0.000137 0.000006 0.000785 0.377511 -0.016362 9 C -0.032225 0.001666 -0.001793 -0.001793 -0.032225 -0.001793 10 H -0.001793 0.000006 0.000785 -0.000137 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001793 0.000785 12 H -0.001793 0.000006 -0.000137 0.000785 -0.001793 -0.000137 13 C -0.032225 -0.001793 -0.001793 0.001666 -0.032225 -0.001793 14 H 0.001666 0.000006 0.000006 -0.000029 -0.001793 0.000785 15 H -0.001793 -0.000137 0.000785 0.000006 0.001666 0.000006 16 H -0.001793 0.000785 -0.000137 0.000006 -0.001793 -0.000137 17 P 0.345152 -0.021463 -0.021463 -0.021463 0.345152 -0.021463 7 8 9 10 11 12 1 C -0.001793 -0.001793 -0.032225 -0.001793 0.001666 -0.001793 2 H 0.000785 -0.000137 0.001666 0.000006 -0.000029 0.000006 3 H 0.000006 0.000006 -0.001793 0.000785 0.000006 -0.000137 4 H -0.000137 0.000785 -0.001793 -0.000137 0.000006 0.000785 5 C 0.377511 0.377511 -0.032225 0.001666 -0.001793 -0.001793 6 H -0.016362 -0.016362 -0.001793 0.000006 0.000785 -0.000137 7 H 0.484086 -0.016362 0.001666 -0.000029 0.000006 0.000006 8 H -0.016362 0.484086 -0.001793 0.000006 -0.000137 0.000785 9 C 0.001666 -0.001793 5.135499 0.377511 0.377511 0.377511 10 H -0.000029 0.000006 0.377511 0.484086 -0.016362 -0.016362 11 H 0.000006 -0.000137 0.377511 -0.016362 0.484086 -0.016362 12 H 0.000006 0.000785 0.377511 -0.016362 -0.016362 0.484086 13 C -0.001793 0.001666 -0.032225 -0.001793 -0.001793 0.001666 14 H -0.000137 0.000006 -0.001793 -0.000137 0.000785 0.000006 15 H 0.000006 -0.000029 -0.001793 0.000785 -0.000137 0.000006 16 H 0.000785 0.000006 0.001666 0.000006 0.000006 -0.000029 17 P -0.021463 -0.021463 0.345152 -0.021463 -0.021463 -0.021463 13 14 15 16 17 1 C -0.032225 0.001666 -0.001793 -0.001793 0.345152 2 H -0.001793 0.000006 -0.000137 0.000785 -0.021463 3 H -0.001793 0.000006 0.000785 -0.000137 -0.021463 4 H 0.001666 -0.000029 0.000006 0.000006 -0.021463 5 C -0.032225 -0.001793 0.001666 -0.001793 0.345152 6 H -0.001793 0.000785 0.000006 -0.000137 -0.021463 7 H -0.001793 -0.000137 0.000006 0.000785 -0.021463 8 H 0.001666 0.000006 -0.000029 0.000006 -0.021463 9 C -0.032225 -0.001793 -0.001793 0.001666 0.345152 10 H -0.001793 -0.000137 0.000785 0.000006 -0.021463 11 H -0.001793 0.000785 -0.000137 0.000006 -0.021463 12 H 0.001666 0.000006 0.000006 -0.000029 -0.021463 13 C 5.135499 0.377511 0.377511 0.377511 0.345152 14 H 0.377511 0.484086 -0.016362 -0.016362 -0.021463 15 H 0.377511 -0.016362 0.484086 -0.016362 -0.021463 16 H 0.377511 -0.016362 -0.016362 0.484086 -0.021463 17 P 0.345152 -0.021463 -0.021463 -0.021463 13.152581 Mulliken charges: 1 1 C -0.510753 2 H 0.193220 3 H 0.193220 4 H 0.193220 5 C -0.510753 6 H 0.193220 7 H 0.193220 8 H 0.193220 9 C -0.510753 10 H 0.193220 11 H 0.193220 12 H 0.193220 13 C -0.510753 14 H 0.193220 15 H 0.193220 16 H 0.193220 17 P 0.724365 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068909 5 C 0.068909 9 C 0.068909 13 C 0.068909 17 P 0.724365 APT charges: 1 1 C -0.269546 2 H 0.068669 3 H 0.068669 4 H 0.068669 5 C -0.269546 6 H 0.068669 7 H 0.068669 8 H 0.068669 9 C -0.269546 10 H 0.068669 11 H 0.068669 12 H 0.068669 13 C -0.269546 14 H 0.068669 15 H 0.068669 16 H 0.068669 17 P 1.254159 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063540 5 C -0.063540 9 C -0.063540 13 C -0.063540 17 P 1.254159 Electronic spatial extent (au): = 603.2764 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= -31.2628 YY= -31.2628 ZZ= -31.2628 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= 1.9859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9233 YYYY= -246.9233 ZZZZ= -246.9233 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4185 XXZZ= -74.4185 YYZZ= -74.4185 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626398950309D+02 E-N=-1.693495852545D+03 KE= 4.978518353945D+02 Symmetry A KE= 2.853337358625D+02 Symmetry B1 KE= 7.083936651066D+01 Symmetry B2 KE= 7.083936651066D+01 Symmetry B3 KE= 7.083936651066D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342842 106.043711 2 (T2)--O -10.376161 15.881652 3 (T2)--O -10.376161 15.881652 4 (T2)--O -10.376161 15.881652 5 (A1)--O -10.376155 15.882461 6 (A1)--O -6.808244 15.682470 7 (T2)--O -4.969788 14.704890 8 (T2)--O -4.969788 14.704890 9 (T2)--O -4.969788 14.704890 10 (A1)--O -0.992651 1.499117 11 (T2)--O -0.890814 1.374056 12 (T2)--O -0.890814 1.374056 13 (T2)--O -0.890814 1.374056 14 (A1)--O -0.732994 1.627822 15 (T2)--O -0.633711 1.029587 16 (T2)--O -0.633711 1.029587 17 (T2)--O -0.633711 1.029587 18 (E)--O -0.602246 0.965643 19 (E)--O -0.602246 0.965643 20 (T1)--O -0.578766 1.048097 21 (T1)--O -0.578766 1.048097 22 (T1)--O -0.578766 1.048097 23 (T2)--O -0.539244 1.381402 24 (T2)--O -0.539244 1.381402 25 (T2)--O -0.539244 1.381402 26 (T2)--V -0.110145 1.504469 27 (T2)--V -0.110145 1.504469 28 (T2)--V -0.110145 1.504469 29 (A1)--V -0.101546 0.893256 30 (A1)--V -0.051223 2.725818 31 (E)--V -0.041267 0.829236 32 (E)--V -0.041267 0.829236 33 (T2)--V -0.038252 0.862869 34 (T2)--V -0.038252 0.862869 35 (T2)--V -0.038252 0.862869 36 (T2)--V 0.006326 1.143362 37 (T2)--V 0.006326 1.143362 38 (T2)--V 0.006326 1.143362 39 (T1)--V 0.025561 1.012168 40 (T1)--V 0.025561 1.012168 41 (T1)--V 0.025561 1.012168 42 (T2)--V 0.197214 1.952354 43 (T2)--V 0.197214 1.952354 44 (T2)--V 0.197214 1.952354 45 (E)--V 0.247543 1.735104 46 (E)--V 0.247543 1.735104 47 (A1)--V 0.296730 1.650520 48 (T2)--V 0.435740 1.925247 49 (T2)--V 0.435740 1.925247 50 (T2)--V 0.435740 1.925247 51 (T2)--V 0.467370 1.878247 52 (T2)--V 0.467370 1.878247 53 (T2)--V 0.467370 1.878247 54 (A1)--V 0.473892 1.859352 55 (E)--V 0.569758 1.891069 56 (E)--V 0.569758 1.891069 57 (T1)--V 0.576805 1.779391 58 (T1)--V 0.576805 1.779391 59 (T1)--V 0.576805 1.779391 60 (T2)--V 0.685454 2.265100 61 (T2)--V 0.685454 2.265100 62 (T2)--V 0.685454 2.265100 63 (T1)--V 0.697408 2.477531 64 (T1)--V 0.697408 2.477531 65 (T1)--V 0.697408 2.477531 66 (A1)--V 0.711051 2.551919 67 (T2)--V 0.716000 2.657460 68 (T2)--V 0.716000 2.657460 69 (T2)--V 0.716000 2.657460 70 (E)--V 0.741044 2.422009 71 (E)--V 0.741044 2.422009 72 (T2)--V 0.816031 2.751980 73 (T2)--V 0.816031 2.751980 74 (T2)--V 0.816031 2.751980 75 (T2)--V 1.095647 2.254592 76 (T2)--V 1.095647 2.254592 77 (T2)--V 1.095647 2.254592 78 (T1)--V 1.228258 2.454492 79 (T1)--V 1.228258 2.454492 80 (T1)--V 1.228258 2.454492 81 (A1)--V 1.238369 2.314923 82 (E)--V 1.307175 2.553909 83 (E)--V 1.307175 2.553909 84 (T2)--V 1.505664 2.729163 85 (T2)--V 1.505664 2.729163 86 (T2)--V 1.505664 2.729163 87 (A1)--V 1.750877 3.727933 88 (T1)--V 1.852289 2.841492 89 (T1)--V 1.852289 2.841492 90 (T1)--V 1.852289 2.841492 91 (A2)--V 1.853267 2.835570 92 (E)--V 1.874184 3.113288 93 (E)--V 1.874184 3.113288 94 (T2)--V 1.879981 3.197083 95 (T2)--V 1.879981 3.197083 96 (T2)--V 1.879981 3.197083 97 (T1)--V 1.932654 3.277053 98 (T1)--V 1.932654 3.277053 99 (T1)--V 1.932654 3.277053 100 (T2)--V 1.965167 3.591088 101 (T2)--V 1.965167 3.591088 102 (T2)--V 1.965167 3.591088 103 (T1)--V 2.146840 3.208659 104 (T1)--V 2.146840 3.208659 105 (T1)--V 2.146840 3.208659 106 (T2)--V 2.191015 3.327839 107 (T2)--V 2.191015 3.327839 108 (T2)--V 2.191015 3.327839 109 (E)--V 2.194053 3.379068 110 (E)--V 2.194053 3.379068 111 (A1)--V 2.419449 3.506842 112 (T2)--V 2.474908 3.540174 113 (T2)--V 2.474908 3.540174 114 (T2)--V 2.474908 3.540174 115 (E)--V 2.611320 3.783866 116 (E)--V 2.611320 3.783866 117 (T1)--V 2.653626 3.780540 118 (T1)--V 2.653626 3.780540 119 (T1)--V 2.653626 3.780540 120 (T2)--V 2.673782 3.825217 121 (T2)--V 2.673782 3.825217 122 (T2)--V 2.673782 3.825217 123 (A1)--V 2.958160 5.191647 124 (T2)--V 3.006480 4.925682 125 (T2)--V 3.006480 4.925682 126 (T2)--V 3.006480 4.925682 127 (T2)--V 3.224531 5.073156 128 (T2)--V 3.224531 5.073156 129 (T2)--V 3.224531 5.073156 130 (E)--V 3.243225 5.075971 131 (E)--V 3.243225 5.075971 132 (T1)--V 3.251532 5.055161 133 (T1)--V 3.251532 5.055161 134 (T1)--V 3.251532 5.055161 135 (A1)--V 3.349795 10.515765 136 (A1)--V 4.262465 9.986760 137 (T2)--V 4.273356 10.004842 138 (T2)--V 4.273356 10.004842 139 (T2)--V 4.273356 10.004842 Total kinetic energy from orbitals= 4.978518353945D+02 Exact polarizability: 60.541 0.000 60.541 0.000 0.000 60.541 Approx polarizability: 83.322 0.000 83.322 0.000 0.000 83.322 ******************************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 Cation 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 -10.25533 2 C 1 S Val( 2S) 1.20602 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00823 4 C 1 S Ryd( 4S) 0.00001 4.10816 5 C 1 px Val( 2p) 1.28190 -0.31703 6 C 1 px Ryd( 3p) 0.00146 0.48995 7 C 1 py Val( 2p) 1.28190 -0.31703 8 C 1 py Ryd( 3p) 0.00146 0.48995 9 C 1 pz Val( 2p) 1.28190 -0.31703 10 C 1 pz Ryd( 3p) 0.00146 0.48995 11 C 1 dxy Ryd( 3d) 0.00094 2.23928 12 C 1 dxz Ryd( 3d) 0.00094 2.23928 13 C 1 dyz Ryd( 3d) 0.00094 2.23928 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75459 15 C 1 dz2 Ryd( 3d) 0.00010 1.75459 16 H 2 S Val( 1S) 0.70115 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00017 2.37127 19 H 2 py Ryd( 2p) 0.00014 2.35314 20 H 2 pz Ryd( 2p) 0.00017 2.37127 21 H 3 S Val( 1S) 0.70115 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00017 2.37127 24 H 3 py Ryd( 2p) 0.00017 2.37127 25 H 3 pz Ryd( 2p) 0.00014 2.35314 26 H 4 S Val( 1S) 0.70115 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00014 2.35314 29 H 4 py Ryd( 2p) 0.00017 2.37127 30 H 4 pz Ryd( 2p) 0.00017 2.37127 31 C 5 S Cor( 1S) 1.99942 -10.25533 32 C 5 S Val( 2S) 1.20602 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00823 34 C 5 S Ryd( 4S) 0.00001 4.10816 35 C 5 px Val( 2p) 1.28190 -0.31703 36 C 5 px Ryd( 3p) 0.00146 0.48995 37 C 5 py Val( 2p) 1.28190 -0.31703 38 C 5 py Ryd( 3p) 0.00146 0.48995 39 C 5 pz Val( 2p) 1.28190 -0.31703 40 C 5 pz Ryd( 3p) 0.00146 0.48995 41 C 5 dxy Ryd( 3d) 0.00094 2.23928 42 C 5 dxz Ryd( 3d) 0.00094 2.23928 43 C 5 dyz Ryd( 3d) 0.00094 2.23928 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75459 45 C 5 dz2 Ryd( 3d) 0.00010 1.75459 46 H 6 S Val( 1S) 0.70115 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00017 2.37127 49 H 6 py Ryd( 2p) 0.00017 2.37127 50 H 6 pz Ryd( 2p) 0.00014 2.35314 51 H 7 S Val( 1S) 0.70115 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00014 2.35314 54 H 7 py Ryd( 2p) 0.00017 2.37127 55 H 7 pz Ryd( 2p) 0.00017 2.37127 56 H 8 S Val( 1S) 0.70115 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49628 58 H 8 px Ryd( 2p) 0.00017 2.37127 59 H 8 py Ryd( 2p) 0.00014 2.35314 60 H 8 pz Ryd( 2p) 0.00017 2.37127 61 C 9 S Cor( 1S) 1.99942 -10.25533 62 C 9 S Val( 2S) 1.20602 -0.52901 63 C 9 S Ryd( 3S) 0.00142 1.00823 64 C 9 S Ryd( 4S) 0.00001 4.10816 65 C 9 px Val( 2p) 1.28190 -0.31703 66 C 9 px Ryd( 3p) 0.00146 0.48995 67 C 9 py Val( 2p) 1.28190 -0.31703 68 C 9 py Ryd( 3p) 0.00146 0.48995 69 C 9 pz Val( 2p) 1.28190 -0.31703 70 C 9 pz Ryd( 3p) 0.00146 0.48995 71 C 9 dxy Ryd( 3d) 0.00094 2.23928 72 C 9 dxz Ryd( 3d) 0.00094 2.23928 73 C 9 dyz Ryd( 3d) 0.00094 2.23928 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75459 75 C 9 dz2 Ryd( 3d) 0.00010 1.75459 76 H 10 S Val( 1S) 0.70115 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00014 2.35314 79 H 10 py Ryd( 2p) 0.00017 2.37127 80 H 10 pz Ryd( 2p) 0.00017 2.37127 81 H 11 S Val( 1S) 0.70115 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00017 2.37127 84 H 11 py Ryd( 2p) 0.00014 2.35314 85 H 11 pz Ryd( 2p) 0.00017 2.37127 86 H 12 S Val( 1S) 0.70115 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49628 88 H 12 px Ryd( 2p) 0.00017 2.37127 89 H 12 py Ryd( 2p) 0.00017 2.37127 90 H 12 pz Ryd( 2p) 0.00014 2.35314 91 C 13 S Cor( 1S) 1.99942 -10.25533 92 C 13 S Val( 2S) 1.20602 -0.52901 93 C 13 S Ryd( 3S) 0.00142 1.00823 94 C 13 S Ryd( 4S) 0.00001 4.10816 95 C 13 px Val( 2p) 1.28190 -0.31703 96 C 13 px Ryd( 3p) 0.00146 0.48995 97 C 13 py Val( 2p) 1.28190 -0.31703 98 C 13 py Ryd( 3p) 0.00146 0.48995 99 C 13 pz Val( 2p) 1.28190 -0.31703 100 C 13 pz Ryd( 3p) 0.00146 0.48995 101 C 13 dxy Ryd( 3d) 0.00094 2.23928 102 C 13 dxz Ryd( 3d) 0.00094 2.23928 103 C 13 dyz Ryd( 3d) 0.00094 2.23928 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75459 105 C 13 dz2 Ryd( 3d) 0.00010 1.75459 106 H 14 S Val( 1S) 0.70115 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00014 2.35314 109 H 14 py Ryd( 2p) 0.00017 2.37127 110 H 14 pz Ryd( 2p) 0.00017 2.37127 111 H 15 S Val( 1S) 0.70115 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00017 2.37127 114 H 15 py Ryd( 2p) 0.00014 2.35314 115 H 15 pz Ryd( 2p) 0.00017 2.37127 116 H 16 S Val( 1S) 0.70115 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49628 118 H 16 px Ryd( 2p) 0.00017 2.37127 119 H 16 py Ryd( 2p) 0.00017 2.37127 120 H 16 pz Ryd( 2p) 0.00014 2.35314 121 P 17 S Cor( 1S) 2.00000 -76.49199 122 P 17 S Cor( 2S) 1.99865 -7.46627 123 P 17 S Val( 3S) 1.03730 -0.56907 124 P 17 S Ryd( 4S) 0.00204 0.50117 125 P 17 S Ryd( 5S) 0.00000 3.25245 126 P 17 px Cor( 2p) 1.99983 -4.96017 127 P 17 px Val( 3p) 0.75058 -0.24758 128 P 17 px Ryd( 4p) 0.00056 0.22890 129 P 17 py Cor( 2p) 1.99983 -4.96017 130 P 17 py Val( 3p) 0.75058 -0.24758 131 P 17 py Ryd( 4p) 0.00056 0.22890 132 P 17 pz Cor( 2p) 1.99983 -4.96017 133 P 17 pz Val( 3p) 0.75058 -0.24758 134 P 17 pz Ryd( 4p) 0.00056 0.22890 135 P 17 dxy Ryd( 3d) 0.01132 0.87815 136 P 17 dxz Ryd( 3d) 0.01132 0.87815 137 P 17 dyz Ryd( 3d) 0.01132 0.87815 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65122 139 P 17 dz2 Ryd( 3d) 0.00448 0.65122 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 -1.05996 1.99942 5.05172 0.00882 7.05996 H 2 0.29781 0.00000 0.70115 0.00104 0.70219 H 3 0.29781 0.00000 0.70115 0.00104 0.70219 H 4 0.29781 0.00000 0.70115 0.00104 0.70219 C 5 -1.05996 1.99942 5.05172 0.00882 7.05996 H 6 0.29781 0.00000 0.70115 0.00104 0.70219 H 7 0.29781 0.00000 0.70115 0.00104 0.70219 H 8 0.29781 0.00000 0.70115 0.00104 0.70219 C 9 -1.05996 1.99942 5.05172 0.00882 7.05996 H 10 0.29781 0.00000 0.70115 0.00104 0.70219 H 11 0.29781 0.00000 0.70115 0.00104 0.70219 H 12 0.29781 0.00000 0.70115 0.00104 0.70219 C 13 -1.05996 1.99942 5.05172 0.00882 7.05996 H 14 0.29781 0.00000 0.70115 0.00104 0.70219 H 15 0.29781 0.00000 0.70115 0.00104 0.70219 H 16 0.29781 0.00000 0.70115 0.00104 0.70219 P 17 1.66618 9.99814 3.28905 0.04664 13.33382 ======================================================================= * Total * 1.00000 17.99581 31.90973 0.09446 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90973 ( 99.7179% of 32) Natural Minimal Basis 49.90554 ( 99.8111% of 50) Natural Rydberg Basis 0.09446 ( 0.1889% 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 49.72328 0.27672 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 31.72748 ( 99.148% of 32) ================== ============================ Total Lewis 49.72328 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22644 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27672 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 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. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 0.5005 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. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 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. (1.98030) BD ( 1) C 1 - P 17 ( 59.56%) 0.7717* C 1 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 6. (1.98386) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.56%) 0.7717* C 5 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 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. (1.98386) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 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. (1.98386) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 0.5005 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. (1.98030) BD ( 1) C 9 - P 17 ( 59.56%) 0.7717* C 9 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 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. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 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. (1.98386) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 -0.5005 -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. (1.98030) BD ( 1) C 13 - P 17 ( 59.56%) 0.7717* C 13 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7796 0.0565 0.0106 0.3467 0.0106 0.3467 0.0106 0.3467 0.0960 0.0960 0.0960 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1753 0.1435 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 -0.1047 0.0022 -0.1435 29. (0.00016) RY*( 4) C 1 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.98%) 0.0000 0.0306 0.4806 0.0476 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 0.2581 0.2581 0.2581 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( 6.76%)d15.28( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.16%)p 1.30( 6.72%)d17.07( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.76%)p 1.40( 6.68%)d18.58( 88.55%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.73( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1670 -0.0989 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.89( 95.43%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1670 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.89( 95.43%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 -0.0989 -0.0989 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.89( 95.43%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7796 0.0565 -0.0106 -0.3467 -0.0106 -0.3467 0.0106 0.3467 0.0960 -0.0960 -0.0960 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1753 -0.1435 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 0.1047 0.0022 -0.1435 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.98%) 0.0000 0.0306 0.4806 0.0476 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 0.2581 -0.2581 -0.2581 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( 6.76%)d15.28( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.16%)p 1.30( 6.72%)d17.07( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.76%)p 1.40( 6.68%)d18.58( 88.55%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.73( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.0989 -0.1670 59. (0.00007) RY*( 2) H 6 s( 4.57%)p20.89( 95.43%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1670 0.0989 -0.0989 63. (0.00007) RY*( 2) H 7 s( 4.57%)p20.89( 95.43%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1670 -0.0989 67. (0.00007) RY*( 2) H 8 s( 4.57%)p20.89( 95.43%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7796 0.0565 -0.0106 -0.3467 0.0106 0.3467 -0.0106 -0.3467 -0.0960 0.0960 -0.0960 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1753 0.1435 0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 -0.1047 -0.0022 0.1435 73. (0.00016) RY*( 4) C 9 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.98%) 0.0000 0.0306 0.4806 0.0476 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -0.2581 0.2581 -0.2581 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( 6.76%)d15.28( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.16%)p 1.30( 6.72%)d17.07( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.76%)p 1.40( 6.68%)d18.58( 88.55%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.73( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1670 -0.0989 0.0989 81. (0.00007) RY*( 2) H 10 s( 4.57%)p20.89( 95.43%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1670 0.0989 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.89( 95.43%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.0989 0.1670 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.89( 95.43%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7796 0.0565 0.0106 0.3467 -0.0106 -0.3467 -0.0106 -0.3467 -0.0960 -0.0960 0.0960 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1753 -0.1435 -0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 0.1047 -0.0022 0.1435 95. (0.00016) RY*( 4) C 13 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.98%) 0.0000 0.0306 0.4806 0.0476 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -0.2581 -0.2581 0.2581 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( 6.76%)d15.28( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.16%)p 1.30( 6.72%)d17.07( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.76%)p 1.40( 6.68%)d18.58( 88.55%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.73( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 0.0989 0.0989 103. (0.00007) RY*( 2) H 14 s( 4.57%)p20.89( 95.43%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.1670 0.0989 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.89( 95.43%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.0989 0.1670 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.89( 95.43%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00545) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.35( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1219 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00545) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.35( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1219 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00545) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.35( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00448) 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. (0.00448) 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( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.1213 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1213 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.1213 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( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 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( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 -0.5005 -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( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 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. (0.04344) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.4989 -0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7717* 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( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.4989 0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7717* 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( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 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( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 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( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 -0.5005 -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. (0.04344) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.4989 0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7717* 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( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 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( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 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( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 0.5005 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. (0.04344) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.4989 -0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7717* 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 6 124.8 225.0 123.8 225.0 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 54.5 314.5 54.0 313.4 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 135.5 54.0 136.6 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 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.59 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 1.59 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 1.59 0.82 0.032 5. BD ( 1) C 5 - H 6 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - 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 1.59 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 1.59 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 1.59 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 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 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 1.59 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 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 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 1.59 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 1.98386 -0.69147 135(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69147 131(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69147 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78597 131(g),135(g),139(g),128(v) 133(v),136(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69147 127(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69147 135(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69147 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78597 127(g),135(g),139(g),125(v) 132(v),137(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69147 131(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69147 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69147 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78597 127(g),131(g),139(g),124(v) 129(v),138(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69147 127(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69147 131(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69147 135(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78597 127(g),131(g),135(g),126(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25532 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25532 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25532 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25532 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49198 22. CR ( 2) P 17 1.99865 -7.46602 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96018 24. CR ( 4) P 17 1.99983 -4.96018 25. CR ( 5) P 17 1.99983 -4.96018 26. RY*( 1) C 1 0.00114 0.96553 27. RY*( 2) C 1 0.00094 0.65370 28. RY*( 3) C 1 0.00094 0.65370 29. RY*( 4) C 1 0.00016 0.83831 30. RY*( 5) C 1 0.00001 4.05528 31. RY*( 6) C 1 0.00001 2.03299 32. RY*( 7) C 1 0.00001 2.04844 33. RY*( 8) C 1 0.00001 2.05959 34. RY*( 9) C 1 0.00001 1.74774 35. RY*( 10) C 1 0.00001 1.74770 36. RY*( 1) H 2 0.00059 0.56852 37. RY*( 2) H 2 0.00007 2.06278 38. RY*( 3) H 2 0.00005 2.14036 39. RY*( 4) H 2 0.00000 2.81555 40. RY*( 1) H 3 0.00059 0.56852 41. RY*( 2) H 3 0.00007 2.06278 42. RY*( 3) H 3 0.00005 2.14036 43. RY*( 4) H 3 0.00000 2.81555 44. RY*( 1) H 4 0.00059 0.56852 45. RY*( 2) H 4 0.00007 2.06278 46. RY*( 3) H 4 0.00005 2.14036 47. RY*( 4) H 4 0.00000 2.81555 48. RY*( 1) C 5 0.00114 0.96553 49. RY*( 2) C 5 0.00094 0.65370 50. RY*( 3) C 5 0.00094 0.65370 51. RY*( 4) C 5 0.00016 0.83831 52. RY*( 5) C 5 0.00001 4.05528 53. RY*( 6) C 5 0.00001 2.03299 54. RY*( 7) C 5 0.00001 2.04844 55. RY*( 8) C 5 0.00001 2.05959 56. RY*( 9) C 5 0.00001 1.74774 57. RY*( 10) C 5 0.00001 1.74770 58. RY*( 1) H 6 0.00059 0.56852 59. RY*( 2) H 6 0.00007 2.06278 60. RY*( 3) H 6 0.00005 2.14036 61. RY*( 4) H 6 0.00000 2.81555 62. RY*( 1) H 7 0.00059 0.56852 63. RY*( 2) H 7 0.00007 2.06278 64. RY*( 3) H 7 0.00005 2.14036 65. RY*( 4) H 7 0.00000 2.81555 66. RY*( 1) H 8 0.00059 0.56852 67. RY*( 2) H 8 0.00007 2.06278 68. RY*( 3) H 8 0.00005 2.14036 69. RY*( 4) H 8 0.00000 2.81555 70. RY*( 1) C 9 0.00114 0.96553 71. RY*( 2) C 9 0.00094 0.65370 72. RY*( 3) C 9 0.00094 0.65370 73. RY*( 4) C 9 0.00016 0.83831 74. RY*( 5) C 9 0.00001 4.05528 75. RY*( 6) C 9 0.00001 2.03299 76. RY*( 7) C 9 0.00001 2.04844 77. RY*( 8) C 9 0.00001 2.05959 78. RY*( 9) C 9 0.00001 1.74774 79. RY*( 10) C 9 0.00001 1.74770 80. RY*( 1) H 10 0.00059 0.56852 81. RY*( 2) H 10 0.00007 2.06278 82. RY*( 3) H 10 0.00005 2.14036 83. RY*( 4) H 10 0.00000 2.81555 84. RY*( 1) H 11 0.00059 0.56852 85. RY*( 2) H 11 0.00007 2.06278 86. RY*( 3) H 11 0.00005 2.14036 87. RY*( 4) H 11 0.00000 2.81555 88. RY*( 1) H 12 0.00059 0.56852 89. RY*( 2) H 12 0.00007 2.06278 90. RY*( 3) H 12 0.00005 2.14036 91. RY*( 4) H 12 0.00000 2.81555 92. RY*( 1) C 13 0.00114 0.96553 93. RY*( 2) C 13 0.00094 0.65370 94. RY*( 3) C 13 0.00094 0.65370 95. RY*( 4) C 13 0.00016 0.83831 96. RY*( 5) C 13 0.00001 4.05528 97. RY*( 6) C 13 0.00001 2.03299 98. RY*( 7) C 13 0.00001 2.04844 99. RY*( 8) C 13 0.00001 2.05959 100. RY*( 9) C 13 0.00001 1.74774 101. RY*( 10) C 13 0.00001 1.74770 102. RY*( 1) H 14 0.00059 0.56852 103. RY*( 2) H 14 0.00007 2.06278 104. RY*( 3) H 14 0.00005 2.14036 105. RY*( 4) H 14 0.00000 2.81555 106. RY*( 1) H 15 0.00059 0.56852 107. RY*( 2) H 15 0.00007 2.06278 108. RY*( 3) H 15 0.00005 2.14036 109. RY*( 4) H 15 0.00000 2.81555 110. RY*( 1) H 16 0.00059 0.56852 111. RY*( 2) H 16 0.00007 2.06278 112. RY*( 3) H 16 0.00005 2.14036 113. RY*( 4) H 16 0.00000 2.81555 114. RY*( 1) P 17 0.00545 0.85486 115. RY*( 2) P 17 0.00545 0.85486 116. RY*( 3) P 17 0.00545 0.85486 117. RY*( 4) P 17 0.00448 0.65122 118. RY*( 5) P 17 0.00448 0.65122 119. RY*( 6) P 17 0.00204 0.50090 120. RY*( 7) P 17 0.00048 0.22989 121. RY*( 8) P 17 0.00048 0.22989 122. RY*( 9) P 17 0.00048 0.22989 123. RY*( 10) P 17 0.00000 3.25245 124. BD*( 1) C 1 - H 2 0.00439 0.27760 125. BD*( 1) C 1 - H 3 0.00439 0.27760 126. BD*( 1) C 1 - H 4 0.00439 0.27760 127. BD*( 1) C 1 - P 17 0.04344 0.03198 128. BD*( 1) C 5 - H 6 0.00439 0.27760 129. BD*( 1) C 5 - H 7 0.00439 0.27760 130. BD*( 1) C 5 - H 8 0.00439 0.27760 131. BD*( 1) C 5 - P 17 0.04344 0.03198 132. BD*( 1) C 9 - H 10 0.00439 0.27760 133. BD*( 1) C 9 - H 11 0.00439 0.27760 134. BD*( 1) C 9 - H 12 0.00439 0.27760 135. BD*( 1) C 9 - P 17 0.04344 0.03198 136. BD*( 1) C 13 - H 14 0.00439 0.27760 137. BD*( 1) C 13 - H 15 0.00439 0.27760 138. BD*( 1) C 13 - H 16 0.00439 0.27760 139. BD*( 1) C 13 - P 17 0.04344 0.03198 ------------------------------- Total Lewis 49.72328 ( 99.4466%) Valence non-Lewis 0.22644 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- 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 --- -0.0031 -0.0031 -0.0019 51.3724 51.3724 51.3724 Low frequencies --- 186.7390 211.5787 211.5787 Diagonal vibrational polarizability: 3.5405144 3.5405145 3.5405144 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 -- 186.7390 211.5175 211.5175 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0207 0.0270 0.0270 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 0.01 2 1 0.20 0.00 -0.20 0.16 -0.03 -0.16 -0.25 -0.02 0.25 3 1 -0.20 0.20 0.00 -0.14 0.14 0.01 0.25 -0.25 0.03 4 1 0.00 -0.20 0.20 0.02 -0.17 0.17 -0.01 0.23 -0.23 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 6 1 0.20 -0.20 0.00 0.22 -0.22 -0.01 0.16 -0.16 -0.03 7 1 0.00 0.20 0.20 -0.03 0.25 0.24 0.01 0.13 0.13 8 1 -0.20 0.00 -0.20 -0.25 0.02 -0.25 -0.16 -0.03 -0.16 9 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 0.01 10 1 0.00 -0.20 -0.20 0.03 0.16 0.16 -0.01 -0.23 -0.23 11 1 -0.20 0.00 0.20 0.16 0.03 -0.15 -0.25 0.02 0.26 12 1 0.20 0.20 0.00 -0.13 -0.13 0.01 0.25 0.25 0.03 13 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.01 14 1 0.00 0.20 -0.20 -0.02 -0.25 0.25 0.01 -0.13 0.13 15 1 0.20 0.00 0.20 -0.26 -0.02 -0.26 -0.16 0.03 -0.16 16 1 -0.20 -0.20 0.00 0.23 0.23 -0.01 0.16 0.17 -0.03 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 -- 211.5175 226.8289 226.8289 Red. masses -- 1.0255 2.3533 2.3533 Frc consts -- 0.0270 0.0713 0.0713 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 -0.21 0.21 0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 4 1 -0.03 -0.21 0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 -0.22 0.22 -0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 7 1 -0.03 -0.22 -0.22 0.15 -0.15 -0.15 0.25 0.09 0.09 8 1 0.19 0.00 0.19 0.00 -0.29 0.00 0.17 0.00 0.17 9 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 10 1 0.03 -0.21 -0.22 0.15 0.15 0.15 0.25 -0.09 -0.09 11 1 -0.19 0.00 0.19 0.00 0.29 0.00 0.17 0.00 -0.17 12 1 0.21 0.21 -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 -0.09 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 -- 269.9914 269.9914 269.9914 Red. masses -- 2.4734 2.4734 2.4734 Frc consts -- 0.1062 0.1062 0.1062 IR Inten -- 1.8002 1.8002 1.8002 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 -0.01 0.24 -0.01 0.10 0.28 0.09 -0.18 0.01 0.19 3 1 -0.20 0.06 -0.19 -0.04 0.14 -0.06 -0.05 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.03 0.15 -0.05 -0.31 -0.13 0.04 5 6 -0.10 0.05 0.10 -0.11 0.00 -0.10 0.03 0.14 -0.04 6 1 -0.20 0.06 0.20 -0.05 0.13 -0.31 -0.04 0.15 0.03 7 1 -0.19 0.06 0.20 -0.32 -0.14 -0.04 -0.05 0.14 0.04 8 1 0.00 0.25 0.01 -0.19 0.00 -0.18 0.09 0.27 -0.10 9 6 0.10 0.06 0.10 0.04 -0.14 0.03 -0.10 0.00 0.11 10 1 0.19 0.06 0.20 -0.02 -0.15 -0.04 -0.31 0.13 0.04 11 1 0.00 0.26 0.00 0.10 -0.27 0.09 -0.18 -0.01 0.19 12 1 0.20 0.06 0.19 -0.03 -0.14 -0.05 -0.05 -0.14 0.31 13 6 0.10 0.05 -0.10 -0.10 0.01 -0.11 0.03 -0.14 -0.04 14 1 0.20 0.06 -0.20 -0.31 0.14 -0.05 -0.05 -0.14 0.04 15 1 0.01 0.25 0.00 -0.19 0.02 -0.18 0.09 -0.27 -0.10 16 1 0.20 0.06 -0.19 -0.04 -0.13 -0.32 -0.04 -0.15 0.03 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 -- 613.6680 759.7285 759.7285 Red. masses -- 3.8974 3.6166 3.6166 Frc consts -- 0.8648 1.2299 1.2299 IR Inten -- 0.0000 4.3938 4.3938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.02 0.04 -0.02 0.19 0.19 0.19 2 1 -0.14 -0.14 -0.14 -0.15 -0.22 -0.15 0.19 0.18 0.19 3 1 -0.14 -0.14 -0.14 0.13 0.01 0.10 0.19 0.19 0.19 4 1 -0.14 -0.14 -0.14 0.11 0.02 0.13 0.19 0.19 0.19 5 6 0.15 0.15 -0.15 -0.12 -0.06 0.08 0.04 0.04 -0.10 6 1 0.14 0.14 -0.14 -0.05 -0.17 0.12 -0.08 -0.08 0.14 7 1 0.14 0.14 -0.14 0.09 0.01 -0.05 0.16 0.19 -0.08 8 1 0.14 0.14 -0.14 -0.15 -0.23 0.22 0.18 0.16 -0.07 9 6 0.15 -0.15 0.15 0.18 -0.16 0.19 0.05 -0.10 0.05 10 1 0.14 -0.14 0.14 0.14 -0.18 0.14 0.16 -0.08 0.19 11 1 0.14 -0.14 0.14 0.23 -0.25 0.23 -0.07 0.14 -0.07 12 1 0.14 -0.14 0.14 0.13 -0.17 0.14 0.19 -0.08 0.17 13 6 -0.15 0.15 0.15 0.09 -0.06 -0.13 -0.10 0.04 0.04 14 1 -0.14 0.14 0.14 0.13 -0.17 -0.06 0.14 -0.07 -0.07 15 1 -0.14 0.14 0.14 0.23 -0.23 -0.15 -0.08 0.16 0.19 16 1 -0.14 0.14 0.14 -0.05 0.01 0.09 -0.08 0.19 0.16 17 15 0.00 0.00 0.00 -0.07 0.15 -0.07 -0.10 -0.10 -0.10 13 14 15 T2 T1 T1 Frequencies -- 759.7285 830.7024 830.7024 Red. masses -- 3.6166 1.1718 1.1718 Frc consts -- 1.2299 0.4764 0.4764 IR Inten -- 4.3938 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.03 -0.06 0.03 -0.03 0.01 0.03 2 1 0.07 0.00 -0.06 0.23 0.34 0.21 0.05 -0.03 -0.09 3 1 -0.09 -0.16 -0.19 -0.23 -0.02 -0.19 -0.05 -0.15 -0.15 4 1 0.18 0.16 0.09 -0.15 0.02 -0.21 0.19 0.15 0.09 5 6 0.14 0.18 -0.14 -0.03 -0.01 -0.03 0.03 -0.06 -0.03 6 1 0.23 0.17 -0.22 -0.09 -0.15 0.19 -0.21 0.01 0.15 7 1 0.21 0.16 -0.23 0.15 0.15 -0.05 -0.19 -0.01 0.23 8 1 0.07 0.03 -0.08 0.09 0.03 0.05 0.21 0.34 -0.23 9 6 -0.04 0.00 0.03 0.03 0.06 0.03 -0.03 -0.01 0.03 10 1 0.18 -0.16 0.09 -0.15 -0.01 -0.21 0.19 -0.15 0.09 11 1 0.06 0.00 -0.07 0.23 -0.34 0.21 0.05 0.03 -0.09 12 1 -0.09 0.16 -0.19 -0.23 0.01 -0.18 -0.05 0.15 -0.15 13 6 0.14 -0.18 -0.14 -0.03 0.01 -0.03 0.03 0.06 -0.03 14 1 0.21 -0.16 -0.23 0.15 -0.15 -0.05 -0.19 0.01 0.23 15 1 0.07 -0.02 -0.07 0.09 -0.03 0.05 0.21 -0.34 -0.23 16 1 0.23 -0.16 -0.22 -0.09 0.15 0.18 -0.21 -0.01 0.15 17 15 -0.13 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.7024 977.1042 977.1042 Red. masses -- 1.1718 1.2963 1.2963 Frc consts -- 0.4764 0.7292 0.7292 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.06 0.00 -0.06 0.03 -0.07 0.03 2 1 0.11 0.00 -0.11 -0.10 0.00 0.10 0.19 0.26 0.19 3 1 -0.11 -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 -0.11 -0.13 -0.01 -0.18 5 6 -0.04 0.00 -0.04 -0.06 0.00 -0.06 -0.03 0.07 0.03 6 1 -0.11 -0.21 0.24 -0.12 -0.22 0.23 0.18 0.01 -0.13 7 1 0.24 0.21 -0.11 0.23 0.22 -0.11 0.13 0.01 -0.18 8 1 0.11 0.00 0.11 0.10 0.00 0.10 -0.19 -0.26 0.19 9 6 0.04 0.00 -0.04 -0.06 0.00 0.06 -0.03 -0.07 -0.03 10 1 -0.24 0.21 -0.11 0.23 -0.22 0.11 0.13 -0.01 0.18 11 1 -0.11 0.00 0.11 0.10 0.00 -0.10 -0.19 0.26 -0.19 12 1 0.11 -0.21 0.24 -0.12 0.22 -0.23 0.18 -0.01 0.13 13 6 0.04 0.00 0.04 0.06 0.00 0.06 0.03 0.07 -0.03 14 1 -0.24 0.21 0.11 -0.23 0.22 0.11 -0.13 0.01 0.18 15 1 -0.11 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 -- 1013.2596 1013.2596 1013.2596 Red. masses -- 1.5952 1.5952 1.5952 Frc consts -- 0.9649 0.9649 0.9649 IR Inten -- 77.5347 77.5347 77.5347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.07 -0.03 0.08 -0.03 0.04 -0.02 0.03 2 1 0.15 0.01 -0.14 -0.19 -0.25 -0.19 0.13 0.18 0.14 3 1 -0.13 -0.27 -0.27 0.22 0.01 0.15 -0.08 0.04 -0.03 4 1 0.27 0.27 0.12 0.15 0.01 0.22 -0.05 0.02 -0.09 5 6 -0.04 0.03 0.04 -0.03 0.08 0.01 0.07 0.01 0.07 6 1 0.12 -0.02 -0.07 0.19 -0.02 -0.11 0.15 0.27 -0.28 7 1 0.05 -0.04 -0.11 0.18 0.04 -0.22 -0.25 -0.26 0.10 8 1 -0.16 -0.21 0.15 -0.15 -0.23 0.18 -0.16 -0.02 -0.12 9 6 -0.07 0.00 0.07 0.02 0.07 0.02 0.04 0.04 0.04 10 1 0.26 -0.27 0.12 -0.14 0.01 -0.19 -0.09 -0.02 -0.14 11 1 0.15 -0.01 -0.14 0.15 -0.20 0.15 0.17 -0.24 0.18 12 1 -0.13 0.27 -0.27 -0.19 0.01 -0.14 -0.13 -0.04 -0.07 13 6 -0.04 -0.03 0.04 0.01 0.08 -0.03 0.08 0.01 0.07 14 1 0.05 0.04 -0.11 -0.11 -0.02 0.19 -0.29 0.26 0.15 15 1 -0.16 0.21 0.15 0.18 -0.23 -0.15 -0.11 -0.04 -0.17 16 1 0.12 0.02 -0.07 -0.22 0.04 0.18 0.09 -0.26 -0.24 17 15 0.06 0.00 -0.07 0.01 -0.09 0.01 -0.07 -0.01 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1364.4040 1364.4040 1364.4040 Red. masses -- 1.2024 1.2024 1.2024 Frc consts -- 1.3188 1.3188 1.3188 IR Inten -- 20.9346 20.9346 20.9346 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.04 -0.04 -0.05 0.04 0.05 0.04 2 1 -0.08 -0.14 -0.04 0.11 0.28 0.12 -0.12 -0.28 -0.13 3 1 -0.07 -0.05 -0.14 0.13 0.11 0.28 -0.11 -0.14 -0.28 4 1 -0.13 -0.07 -0.05 0.28 0.11 0.14 -0.29 -0.13 -0.11 5 6 0.06 0.06 -0.06 0.02 0.02 -0.02 0.03 0.03 -0.02 6 1 -0.17 -0.15 0.36 -0.05 -0.07 0.13 -0.06 -0.08 0.17 7 1 -0.36 -0.15 0.16 -0.14 -0.05 0.06 -0.17 -0.09 0.06 8 1 -0.16 -0.36 0.15 -0.04 -0.14 0.08 -0.08 -0.17 0.07 9 6 0.01 -0.01 0.01 -0.06 0.06 -0.06 -0.03 0.03 -0.03 10 1 -0.06 0.03 -0.03 0.37 -0.15 0.17 0.19 -0.10 0.07 11 1 -0.04 0.06 -0.01 0.16 -0.37 0.16 0.09 -0.19 0.08 12 1 -0.04 0.01 -0.06 0.17 -0.16 0.37 0.07 -0.09 0.19 13 6 0.05 -0.04 -0.05 0.00 -0.01 -0.01 -0.05 0.05 0.05 14 1 -0.29 0.12 0.13 -0.05 0.00 0.03 0.31 -0.14 -0.12 15 1 -0.13 0.29 0.12 0.00 0.04 0.04 0.13 -0.30 -0.14 16 1 -0.14 0.11 0.29 -0.02 0.03 0.04 0.12 -0.14 -0.31 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1386.3970 1456.6801 1456.6801 Red. masses -- 1.1856 1.0483 1.0483 Frc consts -- 1.3427 1.3106 1.3106 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 0.19 0.05 -0.16 -0.03 -0.20 -0.12 3 1 0.11 0.11 0.24 0.18 -0.12 0.07 -0.20 0.29 0.12 4 1 0.24 0.11 0.11 -0.12 -0.02 -0.07 0.08 0.31 -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 -0.11 0.24 -0.26 0.31 -0.07 0.07 0.02 -0.12 7 1 -0.24 -0.11 0.11 0.12 0.29 0.20 -0.07 0.12 0.18 8 1 -0.11 -0.24 0.11 -0.12 -0.20 0.03 0.16 -0.05 0.19 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 -0.12 0.02 -0.07 0.07 -0.31 -0.26 11 1 -0.11 0.24 -0.11 0.20 -0.05 -0.16 -0.03 0.20 -0.12 12 1 -0.11 0.11 -0.24 0.18 0.12 0.08 -0.20 -0.29 0.12 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 0.12 -0.29 0.20 -0.08 -0.12 0.18 15 1 0.11 -0.24 -0.11 -0.12 0.20 0.03 0.16 0.05 0.19 16 1 0.11 -0.11 -0.24 -0.26 -0.31 -0.08 0.07 -0.02 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1456.6801 1463.6364 1463.6364 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3106 1.3155 1.3155 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 -0.25 0.00 0.25 -0.07 -0.17 -0.07 3 1 0.18 -0.07 0.14 -0.18 0.07 -0.15 -0.19 0.25 0.08 4 1 -0.14 0.07 -0.18 0.15 -0.07 0.19 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 0.18 -0.07 -0.14 0.18 -0.07 -0.15 0.19 -0.25 0.08 7 1 -0.14 0.08 0.18 -0.15 0.07 0.19 -0.08 -0.25 -0.19 8 1 0.26 0.00 0.26 0.25 0.00 0.25 0.07 0.17 -0.07 9 6 0.02 0.00 -0.02 -0.02 0.00 0.02 -0.01 -0.02 -0.01 10 1 0.14 0.07 0.18 -0.15 -0.07 -0.19 -0.08 0.25 0.19 11 1 -0.25 0.00 0.25 0.25 0.00 -0.25 0.07 -0.17 0.07 12 1 -0.18 -0.07 -0.14 0.18 0.07 0.15 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 0.15 0.07 -0.19 0.08 -0.25 0.19 15 1 -0.26 0.00 -0.26 -0.25 0.00 -0.25 -0.07 0.17 0.07 16 1 -0.18 -0.08 0.14 -0.18 -0.07 0.15 -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 -- 1481.8370 1481.8370 1481.8370 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3465 1.3465 1.3465 IR Inten -- 25.4752 25.4752 25.4752 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.02 0.00 -0.01 0.02 -0.01 2 1 -0.31 0.00 0.31 -0.06 -0.12 -0.04 0.07 0.17 0.07 3 1 -0.22 0.07 -0.19 -0.14 0.20 0.07 0.18 -0.24 -0.07 4 1 0.18 -0.09 0.23 0.09 0.20 -0.13 -0.07 -0.24 0.18 5 6 0.00 -0.02 -0.01 0.02 0.00 0.02 -0.01 0.02 0.01 6 1 -0.12 0.18 -0.08 -0.24 0.10 0.18 0.17 -0.24 0.09 7 1 0.07 0.19 0.13 0.19 -0.06 -0.21 -0.06 -0.25 -0.20 8 1 -0.03 -0.11 0.05 -0.31 -0.02 -0.30 0.05 0.18 -0.10 9 6 0.02 0.00 -0.02 0.00 0.02 0.00 0.01 0.02 0.01 10 1 0.18 0.09 0.23 0.08 -0.16 -0.10 0.08 -0.26 -0.19 11 1 -0.31 0.00 0.31 -0.05 0.10 -0.03 -0.08 0.19 -0.08 12 1 -0.22 -0.07 -0.19 -0.12 -0.17 0.06 -0.19 -0.26 0.08 13 6 0.00 0.02 -0.01 0.02 0.00 0.02 0.01 0.02 -0.01 14 1 0.07 -0.19 0.13 0.18 0.09 -0.24 0.09 -0.24 0.17 15 1 -0.03 0.11 0.05 -0.30 -0.01 -0.31 -0.10 0.18 0.05 16 1 -0.12 -0.18 -0.08 -0.22 -0.07 0.19 -0.20 -0.25 -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 -- 3064.2078 3064.2078 3064.2078 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7147 5.7147 5.7147 IR Inten -- 4.8529 4.8529 4.8529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.02 0.02 2 1 -0.16 0.17 -0.16 -0.02 0.03 -0.02 -0.23 0.24 -0.23 3 1 -0.16 -0.16 0.16 -0.03 -0.03 0.03 -0.24 -0.24 0.24 4 1 0.16 -0.16 -0.16 0.02 -0.02 -0.02 0.24 -0.24 -0.24 5 6 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 6 1 -0.17 -0.17 -0.17 0.23 0.23 0.24 -0.02 -0.02 -0.02 7 1 0.17 -0.17 0.17 -0.23 0.23 -0.23 0.03 -0.03 0.03 8 1 -0.17 0.18 0.17 0.23 -0.23 -0.23 -0.02 0.03 0.02 9 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 0.02 10 1 -0.17 -0.17 0.17 0.02 0.01 -0.01 0.24 0.23 -0.23 11 1 0.17 0.18 0.17 -0.02 -0.02 -0.02 -0.23 -0.23 -0.23 12 1 0.17 -0.17 -0.17 -0.02 0.02 0.02 -0.23 0.23 0.23 13 6 -0.01 0.01 0.01 -0.02 0.02 0.02 0.00 0.00 0.00 14 1 -0.16 -0.16 -0.16 -0.24 -0.24 -0.24 0.02 0.02 0.02 15 1 0.16 0.17 -0.16 0.23 0.24 -0.23 -0.02 -0.02 0.02 16 1 0.16 -0.16 0.16 0.24 -0.24 0.24 -0.02 0.01 -0.02 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 -- 3065.9243 3158.1101 3158.1101 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7226 6.4984 6.4984 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 -0.20 -0.21 -0.20 0.12 0.11 0.12 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 0.01 0.00 0.01 -0.24 0.23 0.24 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 -- 3158.6418 3158.6418 3158.6418 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4885 6.4885 6.4885 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 -0.18 0.18 -0.19 -0.23 0.22 -0.22 0.01 0.00 -0.01 3 1 -0.01 -0.02 0.02 0.21 0.20 -0.20 -0.20 -0.21 0.20 4 1 -0.20 0.20 0.21 -0.02 0.01 0.02 -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 -0.02 -0.01 -0.02 0.21 0.20 0.20 -0.20 -0.21 -0.20 7 1 0.20 -0.20 0.21 0.02 -0.02 0.01 -0.20 0.21 -0.20 8 1 0.22 -0.22 -0.23 -0.19 0.18 0.18 0.01 0.00 0.01 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 -0.01 0.03 0.20 0.21 -0.20 11 1 -0.18 -0.18 -0.19 -0.23 -0.22 -0.22 -0.01 0.00 0.01 12 1 -0.01 0.02 0.02 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 0.02 0.02 0.01 0.20 0.21 0.20 15 1 0.22 0.22 -0.23 -0.19 -0.18 0.18 -0.01 0.00 -0.01 16 1 -0.02 0.01 -0.02 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 -- 3160.3063 3160.3063 3160.3063 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.5006 6.5006 6.5006 IR Inten -- 3.7174 3.7174 3.7174 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 -0.04 0.01 0.03 0.02 -0.04 0.02 2 1 0.16 -0.15 0.15 0.05 -0.05 0.06 -0.24 0.23 -0.24 3 1 -0.16 -0.15 0.15 0.21 0.22 -0.21 0.13 0.12 -0.12 4 1 -0.01 0.01 0.00 0.26 -0.26 -0.26 -0.12 0.12 0.13 5 6 -0.03 -0.01 -0.04 -0.03 0.03 0.00 0.02 -0.04 -0.02 6 1 0.26 0.27 0.26 0.00 0.01 0.00 0.12 0.11 0.11 7 1 0.20 -0.21 0.20 0.15 -0.15 0.16 -0.12 0.12 -0.13 8 1 -0.07 0.06 0.05 0.16 -0.16 -0.16 -0.23 0.23 0.23 9 6 0.00 -0.03 -0.03 -0.04 -0.01 0.03 -0.02 -0.04 -0.02 10 1 0.00 -0.01 0.00 0.26 0.27 -0.26 0.12 0.11 -0.12 11 1 0.17 0.16 0.17 0.05 0.05 0.06 0.23 0.22 0.23 12 1 -0.16 0.16 0.16 0.21 -0.22 -0.21 -0.12 0.11 0.11 13 6 -0.03 0.01 -0.04 -0.03 -0.03 0.00 -0.02 -0.04 0.02 14 1 0.21 0.22 0.21 0.15 0.15 0.16 0.11 0.11 0.12 15 1 -0.06 -0.05 0.04 0.16 0.16 -0.17 0.23 0.23 -0.23 16 1 0.26 -0.26 0.25 0.00 -0.01 0.00 -0.13 0.12 -0.12 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 -- 545.59165 545.59165 545.59165 X 0.84148 0.00000 0.54028 Y -0.54028 0.00000 0.84148 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15875 0.15875 0.15875 Rotational constants (GHZ): 3.30786 3.30786 3.30786 Zero-point vibrational energy 402052.4 (Joules/Mol) 96.09284 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.68 304.33 304.33 304.33 326.36 (Kelvin) 326.36 388.46 388.46 388.46 882.93 1093.08 1093.08 1093.08 1195.19 1195.19 1195.19 1405.83 1405.83 1457.85 1457.85 1457.85 1963.07 1963.07 1963.07 1994.71 2095.84 2095.84 2095.84 2105.84 2105.84 2132.03 2132.03 2132.03 4408.71 4408.71 4408.71 4411.18 4543.81 4543.81 4544.58 4544.58 4544.58 4546.97 4546.97 4546.97 Zero-point correction= 0.153134 (Hartree/Particle) Thermal correction to Energy= 0.161493 Thermal correction to Enthalpy= 0.162437 Thermal correction to Gibbs Free Energy= 0.124235 Sum of electronic and zero-point Energies= -500.674039 Sum of electronic and thermal Energies= -500.665679 Sum of electronic and thermal Enthalpies= -500.664735 Sum of electronic and thermal Free Energies= -500.702938 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.338 30.077 80.404 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.650 Vibrational 99.561 24.115 19.315 Vibration 1 0.632 1.858 2.260 Vibration 2 0.643 1.823 2.031 Vibration 3 0.643 1.823 2.031 Vibration 4 0.643 1.823 2.031 Vibration 5 0.650 1.800 1.904 Vibration 6 0.650 1.800 1.904 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.718048D-57 -57.143847 -131.578569 Total V=0 0.196158D+14 13.292607 30.607359 Vib (Bot) 0.174858D-68 -68.757315 -158.319568 Vib (Bot) 1 0.107303D+01 0.030610 0.070483 Vib (Bot) 2 0.938433D+00 -0.027597 -0.063543 Vib (Bot) 3 0.938433D+00 -0.027597 -0.063543 Vib (Bot) 4 0.938433D+00 -0.027597 -0.063543 Vib (Bot) 5 0.869510D+00 -0.060725 -0.139825 Vib (Bot) 6 0.869510D+00 -0.060725 -0.139825 Vib (Bot) 7 0.715809D+00 -0.145203 -0.334341 Vib (Bot) 8 0.715809D+00 -0.145203 -0.334341 Vib (Bot) 9 0.715809D+00 -0.145203 -0.334341 Vib (Bot) 10 0.239897D+00 -0.619975 -1.427546 Vib (V=0) 0.477682D+02 1.679139 3.866360 Vib (V=0) 1 0.168380D+01 0.226291 0.521054 Vib (V=0) 2 0.156332D+01 0.194049 0.446814 Vib (V=0) 3 0.156332D+01 0.194049 0.446814 Vib (V=0) 4 0.156332D+01 0.194049 0.446814 Vib (V=0) 5 0.150302D+01 0.176965 0.407476 Vib (V=0) 6 0.150302D+01 0.176965 0.407476 Vib (V=0) 7 0.137315D+01 0.137717 0.317104 Vib (V=0) 8 0.137315D+01 0.137717 0.317104 Vib (V=0) 9 0.137315D+01 0.137717 0.317104 Vib (V=0) 10 0.105457D+01 0.023076 0.053135 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120217D+05 4.079967 9.394471 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101661 0.000101661 0.000101661 2 1 -0.000057781 -0.000086792 -0.000057781 3 1 -0.000057781 -0.000057781 -0.000086792 4 1 -0.000086792 -0.000057781 -0.000057781 5 6 -0.000101661 -0.000101661 0.000101661 6 1 0.000057781 0.000057781 -0.000086792 7 1 0.000086792 0.000057781 -0.000057781 8 1 0.000057781 0.000086792 -0.000057781 9 6 -0.000101661 0.000101661 -0.000101661 10 1 0.000086792 -0.000057781 0.000057781 11 1 0.000057781 -0.000086792 0.000057781 12 1 0.000057781 -0.000057781 0.000086792 13 6 0.000101661 -0.000101661 -0.000101661 14 1 -0.000086792 0.000057781 0.000057781 15 1 -0.000057781 0.000086792 0.000057781 16 1 -0.000057781 0.000057781 0.000086792 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101661 RMS 0.000075995 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 --- 0.00133 0.00177 0.00177 0.00177 0.00439 Eigenvalues --- 0.00439 0.00717 0.00717 0.00717 0.03901 Eigenvalues --- 0.03933 0.03933 0.03933 0.05292 0.05292 Eigenvalues --- 0.05292 0.06242 0.06242 0.09906 0.09906 Eigenvalues --- 0.09906 0.10188 0.10188 0.10188 0.11139 Eigenvalues --- 0.11139 0.16039 0.16039 0.16039 0.20332 Eigenvalues --- 0.35904 0.35904 0.35904 0.56673 0.65042 Eigenvalues --- 0.65042 0.65042 0.72798 0.72798 0.72798 Eigenvalues --- 0.83661 0.83661 0.83661 0.86586 0.86586 Angle between quadratic step and forces= 47.02 degrees. ClnCor: largest displacement from symmetrization is 1.24D-10 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-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 1.98214 0.00010 0.00000 -0.00025 -0.00025 1.98189 Y1 1.98214 0.00010 0.00000 -0.00025 -0.00025 1.98189 Z1 1.98214 0.00010 0.00000 -0.00025 -0.00025 1.98189 X2 3.18158 -0.00006 0.00000 -0.00101 -0.00101 3.18056 Y2 0.80258 -0.00009 0.00000 -0.00164 -0.00164 0.80094 Z2 3.18158 -0.00006 0.00000 -0.00101 -0.00101 3.18056 X3 3.18158 -0.00006 0.00000 -0.00101 -0.00101 3.18056 Y3 3.18158 -0.00006 0.00000 -0.00101 -0.00101 3.18056 Z3 0.80258 -0.00009 0.00000 -0.00164 -0.00164 0.80094 X4 0.80258 -0.00009 0.00000 -0.00164 -0.00164 0.80094 Y4 3.18158 -0.00006 0.00000 -0.00101 -0.00101 3.18056 Z4 3.18158 -0.00006 0.00000 -0.00101 -0.00101 3.18056 X5 -1.98214 -0.00010 0.00000 0.00025 0.00025 -1.98189 Y5 -1.98214 -0.00010 0.00000 0.00025 0.00025 -1.98189 Z5 1.98214 0.00010 0.00000 -0.00025 -0.00025 1.98189 X6 -3.18158 0.00006 0.00000 0.00101 0.00101 -3.18056 Y6 -3.18158 0.00006 0.00000 0.00101 0.00101 -3.18056 Z6 0.80258 -0.00009 0.00000 -0.00164 -0.00164 0.80094 X7 -0.80258 0.00009 0.00000 0.00164 0.00164 -0.80094 Y7 -3.18158 0.00006 0.00000 0.00101 0.00101 -3.18056 Z7 3.18158 -0.00006 0.00000 -0.00101 -0.00101 3.18056 X8 -3.18158 0.00006 0.00000 0.00101 0.00101 -3.18056 Y8 -0.80258 0.00009 0.00000 0.00164 0.00164 -0.80094 Z8 3.18158 -0.00006 0.00000 -0.00101 -0.00101 3.18056 X9 -1.98214 -0.00010 0.00000 0.00025 0.00025 -1.98189 Y9 1.98214 0.00010 0.00000 -0.00025 -0.00025 1.98189 Z9 -1.98214 -0.00010 0.00000 0.00025 0.00025 -1.98189 X10 -0.80258 0.00009 0.00000 0.00164 0.00164 -0.80094 Y10 3.18158 -0.00006 0.00000 -0.00101 -0.00101 3.18056 Z10 -3.18158 0.00006 0.00000 0.00101 0.00101 -3.18056 X11 -3.18158 0.00006 0.00000 0.00101 0.00101 -3.18056 Y11 0.80258 -0.00009 0.00000 -0.00164 -0.00164 0.80094 Z11 -3.18158 0.00006 0.00000 0.00101 0.00101 -3.18056 X12 -3.18158 0.00006 0.00000 0.00101 0.00101 -3.18056 Y12 3.18158 -0.00006 0.00000 -0.00101 -0.00101 3.18056 Z12 -0.80258 0.00009 0.00000 0.00164 0.00164 -0.80094 X13 1.98214 0.00010 0.00000 -0.00025 -0.00025 1.98189 Y13 -1.98214 -0.00010 0.00000 0.00025 0.00025 -1.98189 Z13 -1.98214 -0.00010 0.00000 0.00025 0.00025 -1.98189 X14 0.80258 -0.00009 0.00000 -0.00164 -0.00164 0.80094 Y14 -3.18158 0.00006 0.00000 0.00101 0.00101 -3.18056 Z14 -3.18158 0.00006 0.00000 0.00101 0.00101 -3.18056 X15 3.18158 -0.00006 0.00000 -0.00101 -0.00101 3.18056 Y15 -0.80258 0.00009 0.00000 0.00164 0.00164 -0.80094 Z15 -3.18158 0.00006 0.00000 0.00101 0.00101 -3.18056 X16 3.18158 -0.00006 0.00000 -0.00101 -0.00101 3.18056 Y16 -3.18158 0.00006 0.00000 0.00101 0.00101 -3.18056 Z16 -0.80258 0.00009 0.00000 0.00164 0.00164 -0.80094 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 0.000102 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.001645 0.001800 YES RMS Displacement 0.001064 0.001200 YES Predicted change in Energy=-1.405760D-06 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-014|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| HK4117|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||P(CH3)4 Cation||1,1|C,1.048903,1.048903,1.048903|H,1.683617, 0.424709,1.683617|H,1.683617,1.683617,0.424709|H,0.424709,1.683617,1.6 83617|C,-1.048903,-1.048903,1.048903|H,-1.683617,-1.683617,0.424709|H, -0.424709,-1.683617,1.683617|H,-1.683617,-0.424709,1.683617|C,-1.04890 3,1.048903,-1.048903|H,-0.424709,1.683617,-1.683617|H,-1.683617,0.4247 09,-1.683617|H,-1.683617,1.683617,-0.424709|C,1.048903,-1.048903,-1.04 8903|H,0.424709,-1.683617,-1.683617|H,1.683617,-0.424709,-1.683617|H,1 .683617,-1.683617,-0.424709|P,0.,0.,0.||Version=EM64W-G09RevD.01|State =1-A1|HF=-500.8271722|RMSD=7.589e-009|RMSF=7.600e-005|ZeroPoint=0.1531 337|Thermal=0.1614929|Dipole=0.,0.,0.|DipoleDeriv=-0.2695465,0.005899, 0.005899,0.005899,-0.2695465,0.005899,0.005899,0.005899,-0.2695465,0.0 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HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 17:05:37 2019.