Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6392. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 16-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\lz3717\Desktop\year2 inorganic com lab\[P(CH3)4]+\[P(C H3)4]+_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------- [P(CH3)4]+ frequencies ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 1.04871 1.04871 1.04871 H 1.68348 1.68348 0.42461 H 0.42461 1.68348 1.68348 H 1.68348 0.42461 1.68348 C -1.04871 -1.04871 1.04871 H -1.68348 -0.42461 1.68348 H -1.68348 -1.68348 0.42461 H -0.42461 -1.68348 1.68348 C 1.04871 -1.04871 -1.04871 H 0.42461 -1.68348 -1.68348 H 1.68348 -0.42461 -1.68348 H 1.68348 -1.68348 -0.42461 C -1.04871 1.04871 -1.04871 H -0.42461 1.68348 -1.68348 H -1.68348 0.42461 -1.68348 H -1.68348 1.68348 -0.42461 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.048705 1.048705 1.048705 3 1 0 1.683480 1.683480 0.424611 4 1 0 0.424611 1.683480 1.683480 5 1 0 1.683480 0.424611 1.683480 6 6 0 -1.048705 -1.048705 1.048705 7 1 0 -1.683480 -0.424611 1.683480 8 1 0 -1.683480 -1.683480 0.424611 9 1 0 -0.424611 -1.683480 1.683480 10 6 0 1.048705 -1.048705 -1.048705 11 1 0 0.424611 -1.683480 -1.683480 12 1 0 1.683480 -0.424611 -1.683480 13 1 0 1.683480 -1.683480 -0.424611 14 6 0 -1.048705 1.048705 -1.048705 15 1 0 -0.424611 1.683480 -1.683480 16 1 0 -1.683480 0.424611 -1.683480 17 1 0 -1.683480 1.683480 -0.424611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816410 0.000000 3 H 2.418368 1.093331 0.000000 4 H 2.418368 1.093331 1.780310 0.000000 5 H 2.418368 1.093331 1.780310 1.780310 0.000000 6 C 1.816410 2.966186 3.913970 3.168349 3.168349 7 H 2.418368 3.168349 4.167160 2.981291 3.472405 8 H 2.418368 3.913970 4.761600 4.167160 4.167160 9 H 2.418368 3.168349 4.167160 3.472405 2.981291 10 C 1.816410 2.966186 3.168349 3.913970 3.168349 11 H 2.418368 3.913970 4.167160 4.761600 4.167160 12 H 2.418368 3.168349 2.981291 4.167160 3.472405 13 H 2.418368 3.168349 3.472405 4.167160 2.981291 14 C 1.816410 2.966186 3.168349 3.168349 3.913970 15 H 2.418368 3.168349 2.981291 3.472405 4.167160 16 H 2.418368 3.913970 4.167160 4.167160 4.761600 17 H 2.418368 3.168349 3.472405 2.981291 4.167160 6 7 8 9 10 6 C 0.000000 7 H 1.093331 0.000000 8 H 1.093331 1.780310 0.000000 9 H 1.093331 1.780310 1.780310 0.000000 10 C 2.966186 3.913970 3.168349 3.168349 0.000000 11 H 3.168349 4.167160 2.981291 3.472405 1.093331 12 H 3.913970 4.761600 4.167160 4.167160 1.093331 13 H 3.168349 4.167160 3.472405 2.981291 1.093331 14 C 2.966186 3.168349 3.168349 3.913970 2.966186 15 H 3.913970 4.167160 4.167160 4.761600 3.168349 16 H 3.168349 3.472405 2.981291 4.167160 3.168349 17 H 3.168349 2.981291 3.472405 4.167160 3.913970 11 12 13 14 15 11 H 0.000000 12 H 1.780310 0.000000 13 H 1.780310 1.780310 0.000000 14 C 3.168349 3.168349 3.913970 0.000000 15 H 3.472405 2.981291 4.167160 1.093331 0.000000 16 H 2.981291 3.472405 4.167160 1.093331 1.780310 17 H 4.167160 4.167160 4.761600 1.093331 1.780310 16 17 16 H 0.000000 17 H 1.780310 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.048705 1.048705 1.048705 3 1 0 1.683480 1.683480 0.424611 4 1 0 0.424611 1.683480 1.683480 5 1 0 1.683480 0.424611 1.683480 6 6 0 -1.048705 -1.048705 1.048705 7 1 0 -1.683480 -0.424611 1.683480 8 1 0 -1.683480 -1.683480 0.424611 9 1 0 -0.424611 -1.683480 1.683480 10 6 0 1.048705 -1.048705 -1.048705 11 1 0 0.424611 -1.683480 -1.683480 12 1 0 1.683480 -0.424611 -1.683480 13 1 0 1.683480 -1.683480 -0.424611 14 6 0 -1.048705 1.048705 -1.048705 15 1 0 -0.424611 1.683480 -1.683480 16 1 0 -1.683480 0.424611 -1.683480 17 1 0 -1.683480 1.683480 -0.424611 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088999 3.3088999 3.3088999 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 262.6750876937 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827030371 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10545243D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.18D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.73D-04 4.30D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.93D-06 4.86D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.65D-05. 11 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.37D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.65D-13 8.52D-08. InvSVY: IOpt=1 It= 1 EMax= 9.62D-16 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99274 Alpha occ. eigenvalues -- -0.89084 -0.89084 -0.89084 -0.73299 -0.63374 Alpha occ. eigenvalues -- -0.63374 -0.63374 -0.60225 -0.60225 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10154 -0.05100 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00637 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19721 0.19721 0.19721 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29671 0.43578 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46739 0.46739 0.46739 0.47402 0.56967 Alpha virt. eigenvalues -- 0.56967 0.57690 0.57690 0.57690 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71103 0.71619 0.71619 0.71619 0.74107 Alpha virt. eigenvalues -- 0.74107 0.81612 0.81612 0.81612 1.09568 Alpha virt. eigenvalues -- 1.09568 1.09568 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23840 1.30724 1.30724 1.50577 1.50577 Alpha virt. eigenvalues -- 1.50577 1.75108 1.85230 1.85230 1.85230 Alpha virt. eigenvalues -- 1.85328 1.87429 1.87429 1.88003 1.88003 Alpha virt. eigenvalues -- 1.88003 1.93267 1.93267 1.93267 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96535 2.14679 2.14679 2.14679 Alpha virt. eigenvalues -- 2.19104 2.19104 2.19104 2.19404 2.19404 Alpha virt. eigenvalues -- 2.41961 2.47505 2.47505 2.47505 2.61129 Alpha virt. eigenvalues -- 2.61129 2.65359 2.65359 2.65359 2.67380 Alpha virt. eigenvalues -- 2.67380 2.67380 2.95816 3.00644 3.00644 Alpha virt. eigenvalues -- 3.00644 3.22452 3.22452 3.22452 3.24327 Alpha virt. eigenvalues -- 3.24327 3.25152 3.25152 3.25152 3.34971 Alpha virt. eigenvalues -- 4.26249 4.27342 4.27342 4.27342 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37612 1 1 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00002 2 2S 0.01418 0.00000 0.00000 0.00000 -0.00033 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02733 0.00000 0.00000 0.00000 -0.00111 7 3PX 0.00000 0.00000 0.00000 0.00051 0.00000 8 3PY 0.00000 0.00051 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00051 0.00000 0.00000 10 4S 0.00415 0.00000 0.00000 0.00000 0.01585 11 4PX 0.00000 0.00000 0.00000 0.00264 0.00000 12 4PY 0.00000 0.00264 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00264 0.00000 0.00000 14 5XX 0.00946 0.00000 0.00000 0.00000 -0.00022 15 5YY 0.00946 0.00000 0.00000 0.00000 -0.00022 16 5ZZ 0.00946 0.00000 0.00000 0.00000 -0.00022 17 5XY 0.00000 0.00000 0.00005 0.00000 0.00000 18 5XZ 0.00000 0.00005 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00005 0.00000 20 2 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 21 2S 0.00007 0.02504 0.02504 0.02504 0.02531 22 2PX -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 23 2PY -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 24 2PZ -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 25 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 26 3PX 0.00004 0.00027 0.00027 0.00047 0.00135 27 3PY 0.00004 0.00047 0.00027 0.00027 0.00135 28 3PZ 0.00004 0.00027 0.00047 0.00027 0.00135 29 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 30 4YY -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 31 4ZZ -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 32 4XY -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 33 4XZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 34 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 35 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 36 2S -0.00033 0.00082 0.00157 0.00082 0.00047 37 3PX 0.00003 0.00009 0.00001 0.00006 0.00008 38 3PY 0.00003 0.00006 0.00001 0.00009 0.00008 39 3PZ -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 40 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 41 2S -0.00033 0.00082 0.00082 0.00157 0.00047 42 3PX -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 43 3PY 0.00003 0.00006 0.00009 0.00001 0.00008 44 3PZ 0.00003 0.00009 0.00006 0.00001 0.00008 45 5 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 46 2S -0.00033 0.00157 0.00082 0.00082 0.00047 47 3PX 0.00003 0.00001 0.00009 0.00006 0.00008 48 3PY -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 49 3PZ 0.00003 0.00001 0.00006 0.00009 0.00008 50 6 C 1S 0.00000 -0.49646 0.49646 -0.49646 0.49650 51 2S 0.00007 -0.02504 0.02504 -0.02504 0.02531 52 2PX 0.00005 -0.00011 0.00011 -0.00016 0.00011 53 2PY 0.00005 -0.00016 0.00011 -0.00011 0.00011 54 2PZ -0.00005 0.00011 -0.00016 0.00011 -0.00011 55 3S 0.00069 0.00776 -0.00776 0.00776 -0.00964 56 3PX -0.00004 0.00027 -0.00027 0.00047 -0.00135 57 3PY -0.00004 0.00047 -0.00027 0.00027 -0.00135 58 3PZ 0.00004 -0.00027 0.00047 -0.00027 0.00135 59 4XX -0.00004 0.00453 -0.00453 0.00447 -0.00452 60 4YY -0.00004 0.00447 -0.00453 0.00453 -0.00452 61 4ZZ -0.00004 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0.00000 0.00000 0.00005 131 132 133 134 135 131 2S 0.09546 132 3PX 0.00000 0.00028 133 3PY 0.00000 0.00000 0.00026 134 3PZ 0.00000 0.00000 0.00000 0.00028 135 17 H 1S -0.00390 0.00000 0.00005 0.00004 0.20910 136 2S -0.00885 0.00000 0.00013 0.00008 0.08934 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00013 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 2S 0.09546 137 3PX 0.00000 0.00028 138 3PY 0.00000 0.00000 0.00028 139 3PZ 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98950 3 2PX 1.98891 4 2PY 1.98891 5 2PZ 1.98891 6 3S 1.21060 7 3PX 0.79623 8 3PY 0.79623 9 3PZ 0.79623 10 4S 0.14949 11 4PX 0.13212 12 4PY 0.13212 13 4PZ 0.13212 14 5XX 0.00065 15 5YY 0.00065 16 5ZZ 0.00065 17 5XY 0.05764 18 5XZ 0.05764 19 5YZ 0.05764 20 2 C 1S 1.99197 21 2S 0.68069 22 2PX 0.71154 23 2PY 0.71154 24 2PZ 0.71154 25 3S 0.69087 26 3PX 0.34143 27 3PY 0.34143 28 3PZ 0.34143 29 4XX -0.01113 30 4YY -0.01113 31 4ZZ -0.01113 32 4XY 0.00731 33 4XZ 0.00731 34 4YZ 0.00731 35 3 H 1S 0.51536 36 2S 0.27860 37 3PX 0.00442 38 3PY 0.00442 39 3PZ 0.00399 40 4 H 1S 0.51536 41 2S 0.27860 42 3PX 0.00399 43 3PY 0.00442 44 3PZ 0.00442 45 5 H 1S 0.51536 46 2S 0.27860 47 3PX 0.00442 48 3PY 0.00399 49 3PZ 0.00442 50 6 C 1S 1.99197 51 2S 0.68069 52 2PX 0.71154 53 2PY 0.71154 54 2PZ 0.71154 55 3S 0.69087 56 3PX 0.34143 57 3PY 0.34143 58 3PZ 0.34143 59 4XX -0.01113 60 4YY -0.01113 61 4ZZ -0.01113 62 4XY 0.00731 63 4XZ 0.00731 64 4YZ 0.00731 65 7 H 1S 0.51536 66 2S 0.27860 67 3PX 0.00442 68 3PY 0.00399 69 3PZ 0.00442 70 8 H 1S 0.51536 71 2S 0.27860 72 3PX 0.00442 73 3PY 0.00442 74 3PZ 0.00399 75 9 H 1S 0.51536 76 2S 0.27860 77 3PX 0.00399 78 3PY 0.00442 79 3PZ 0.00442 80 10 C 1S 1.99197 81 2S 0.68069 82 2PX 0.71154 83 2PY 0.71154 84 2PZ 0.71154 85 3S 0.69087 86 3PX 0.34143 87 3PY 0.34143 88 3PZ 0.34143 89 4XX -0.01113 90 4YY -0.01113 91 4ZZ -0.01113 92 4XY 0.00731 93 4XZ 0.00731 94 4YZ 0.00731 95 11 H 1S 0.51536 96 2S 0.27860 97 3PX 0.00399 98 3PY 0.00442 99 3PZ 0.00442 100 12 H 1S 0.51536 101 2S 0.27860 102 3PX 0.00442 103 3PY 0.00399 104 3PZ 0.00442 105 13 H 1S 0.51536 106 2S 0.27860 107 3PX 0.00442 108 3PY 0.00442 109 3PZ 0.00399 110 14 C 1S 1.99197 111 2S 0.68069 112 2PX 0.71154 113 2PY 0.71154 114 2PZ 0.71154 115 3S 0.69087 116 3PX 0.34143 117 3PY 0.34143 118 3PZ 0.34143 119 4XX -0.01113 120 4YY -0.01113 121 4ZZ -0.01113 122 4XY 0.00731 123 4XZ 0.00731 124 4YZ 0.00731 125 15 H 1S 0.51536 126 2S 0.27860 127 3PX 0.00399 128 3PY 0.00442 129 3PZ 0.00442 130 16 H 1S 0.51536 131 2S 0.27860 132 3PX 0.00442 133 3PY 0.00399 134 3PZ 0.00442 135 17 H 1S 0.51536 136 2S 0.27860 137 3PX 0.00442 138 3PY 0.00442 139 3PZ 0.00399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150927 0.345275 -0.021436 -0.021436 -0.021436 0.345275 2 C 0.345275 5.135734 0.377506 0.377506 0.377506 -0.032265 3 H -0.021436 0.377506 0.484061 -0.016360 -0.016360 0.001668 4 H -0.021436 0.377506 -0.016360 0.484061 -0.016360 -0.001795 5 H -0.021436 0.377506 -0.016360 -0.016360 0.484061 -0.001795 6 C 0.345275 -0.032265 0.001668 -0.001795 -0.001795 5.135734 7 H -0.021436 -0.001795 0.000006 0.000785 -0.000137 0.377506 8 H -0.021436 0.001668 -0.000029 0.000006 0.000006 0.377506 9 H -0.021436 -0.001795 0.000006 -0.000137 0.000785 0.377506 10 C 0.345275 -0.032265 -0.001795 0.001668 -0.001795 -0.032265 11 H -0.021436 0.001668 0.000006 -0.000029 0.000006 -0.001795 12 H -0.021436 -0.001795 0.000785 0.000006 -0.000137 0.001668 13 H -0.021436 -0.001795 -0.000137 0.000006 0.000785 -0.001795 14 C 0.345275 -0.032265 -0.001795 -0.001795 0.001668 -0.032265 15 H -0.021436 -0.001795 0.000785 -0.000137 0.000006 0.001668 16 H -0.021436 0.001668 0.000006 0.000006 -0.000029 -0.001795 17 H -0.021436 -0.001795 -0.000137 0.000785 0.000006 -0.001795 7 8 9 10 11 12 1 P -0.021436 -0.021436 -0.021436 0.345275 -0.021436 -0.021436 2 C -0.001795 0.001668 -0.001795 -0.032265 0.001668 -0.001795 3 H 0.000006 -0.000029 0.000006 -0.001795 0.000006 0.000785 4 H 0.000785 0.000006 -0.000137 0.001668 -0.000029 0.000006 5 H -0.000137 0.000006 0.000785 -0.001795 0.000006 -0.000137 6 C 0.377506 0.377506 0.377506 -0.032265 -0.001795 0.001668 7 H 0.484061 -0.016360 -0.016360 0.001668 0.000006 -0.000029 8 H -0.016360 0.484061 -0.016360 -0.001795 0.000785 0.000006 9 H -0.016360 -0.016360 0.484061 -0.001795 -0.000137 0.000006 10 C 0.001668 -0.001795 -0.001795 5.135734 0.377506 0.377506 11 H 0.000006 0.000785 -0.000137 0.377506 0.484061 -0.016360 12 H -0.000029 0.000006 0.000006 0.377506 -0.016360 0.484061 13 H 0.000006 -0.000137 0.000785 0.377506 -0.016360 -0.016360 14 C -0.001795 -0.001795 0.001668 -0.032265 -0.001795 -0.001795 15 H 0.000006 0.000006 -0.000029 -0.001795 -0.000137 0.000785 16 H -0.000137 0.000785 0.000006 -0.001795 0.000785 -0.000137 17 H 0.000785 -0.000137 0.000006 0.001668 0.000006 0.000006 13 14 15 16 17 1 P -0.021436 0.345275 -0.021436 -0.021436 -0.021436 2 C -0.001795 -0.032265 -0.001795 0.001668 -0.001795 3 H -0.000137 -0.001795 0.000785 0.000006 -0.000137 4 H 0.000006 -0.001795 -0.000137 0.000006 0.000785 5 H 0.000785 0.001668 0.000006 -0.000029 0.000006 6 C -0.001795 -0.032265 0.001668 -0.001795 -0.001795 7 H 0.000006 -0.001795 0.000006 -0.000137 0.000785 8 H -0.000137 -0.001795 0.000006 0.000785 -0.000137 9 H 0.000785 0.001668 -0.000029 0.000006 0.000006 10 C 0.377506 -0.032265 -0.001795 -0.001795 0.001668 11 H -0.016360 -0.001795 -0.000137 0.000785 0.000006 12 H -0.016360 -0.001795 0.000785 -0.000137 0.000006 13 H 0.484061 0.001668 0.000006 0.000006 -0.000029 14 C 0.001668 5.135734 0.377506 0.377506 0.377506 15 H 0.000006 0.377506 0.484061 -0.016360 -0.016360 16 H 0.000006 0.377506 -0.016360 0.484061 -0.016360 17 H -0.000029 0.377506 -0.016360 -0.016360 0.484061 Mulliken charges: 1 1 P 0.725207 2 C -0.510967 3 H 0.193222 4 H 0.193222 5 H 0.193222 6 C -0.510967 7 H 0.193222 8 H 0.193222 9 H 0.193222 10 C -0.510967 11 H 0.193222 12 H 0.193222 13 H 0.193222 14 C -0.510967 15 H 0.193222 16 H 0.193222 17 H 0.193222 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725207 2 C 0.068698 6 C 0.068698 10 C 0.068698 14 C 0.068698 APT charges: 1 1 P 1.252895 2 C -0.269653 3 H 0.068810 4 H 0.068810 5 H 0.068810 6 C -0.269653 7 H 0.068810 8 H 0.068810 9 H 0.068810 10 C -0.269653 11 H 0.068810 12 H 0.068810 13 H 0.068810 14 C -0.269653 15 H 0.068810 16 H 0.068810 17 H 0.068810 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.252895 2 C -0.063224 6 C -0.063224 10 C -0.063224 14 C -0.063224 Electronic spatial extent (au): = 603.1286 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= -31.2638 YY= -31.2638 ZZ= -31.2638 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= 1.9846 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8615 YYYY= -246.8615 ZZZZ= -246.8615 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3993 XXZZ= -74.3993 YYZZ= -74.3993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626750876937D+02 E-N=-1.693566765429D+03 KE= 4.978534177463D+02 Symmetry A KE= 2.853337868688D+02 Symmetry B1 KE= 7.083987695916D+01 Symmetry B2 KE= 7.083987695916D+01 Symmetry B3 KE= 7.083987695916D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342852 106.043707 2 (T2)--O -10.376128 15.881644 3 (T2)--O -10.376128 15.881644 4 (T2)--O -10.376128 15.881644 5 (A1)--O -10.376123 15.882452 6 (A1)--O -6.808267 15.682459 7 (T2)--O -4.969810 14.704873 8 (T2)--O -4.969810 14.704873 9 (T2)--O -4.969810 14.704873 10 (A1)--O -0.992739 1.499389 11 (T2)--O -0.890843 1.374154 12 (T2)--O -0.890843 1.374154 13 (T2)--O -0.890843 1.374154 14 (A1)--O -0.732995 1.627646 15 (T2)--O -0.633742 1.029713 16 (T2)--O -0.633742 1.029713 17 (T2)--O -0.633742 1.029713 18 (E)--O -0.602255 0.965620 19 (E)--O -0.602255 0.965620 20 (T1)--O -0.578753 1.048111 21 (T1)--O -0.578753 1.048111 22 (T1)--O -0.578753 1.048111 23 (T2)--O -0.539279 1.381443 24 (T2)--O -0.539279 1.381443 25 (T2)--O -0.539279 1.381443 26 (T2)--V -0.110055 1.504121 27 (T2)--V -0.110055 1.504121 28 (T2)--V -0.110055 1.504121 29 (A1)--V -0.101543 0.893069 30 (A1)--V -0.051001 2.726466 31 (E)--V -0.041293 0.829334 32 (E)--V -0.041293 0.829334 33 (T2)--V -0.038246 0.863001 34 (T2)--V -0.038246 0.863001 35 (T2)--V -0.038246 0.863001 36 (T2)--V 0.006367 1.143579 37 (T2)--V 0.006367 1.143579 38 (T2)--V 0.006367 1.143579 39 (T1)--V 0.025556 1.012237 40 (T1)--V 0.025556 1.012237 41 (T1)--V 0.025556 1.012237 42 (T2)--V 0.197215 1.952179 43 (T2)--V 0.197215 1.952179 44 (T2)--V 0.197215 1.952179 45 (E)--V 0.247608 1.735113 46 (E)--V 0.247608 1.735113 47 (A1)--V 0.296713 1.650412 48 (T2)--V 0.435784 1.925067 49 (T2)--V 0.435784 1.925067 50 (T2)--V 0.435784 1.925067 51 (T2)--V 0.467388 1.878558 52 (T2)--V 0.467388 1.878558 53 (T2)--V 0.467388 1.878558 54 (A1)--V 0.474023 1.859489 55 (E)--V 0.569666 1.890967 56 (E)--V 0.569666 1.890967 57 (T1)--V 0.576903 1.779501 58 (T1)--V 0.576903 1.779501 59 (T1)--V 0.576903 1.779501 60 (T2)--V 0.685453 2.264882 61 (T2)--V 0.685453 2.264882 62 (T2)--V 0.685453 2.264882 63 (T1)--V 0.697353 2.477480 64 (T1)--V 0.697353 2.477480 65 (T1)--V 0.697353 2.477480 66 (A1)--V 0.711032 2.552028 67 (T2)--V 0.716188 2.657841 68 (T2)--V 0.716188 2.657841 69 (T2)--V 0.716188 2.657841 70 (E)--V 0.741075 2.422148 71 (E)--V 0.741075 2.422148 72 (T2)--V 0.816116 2.752662 73 (T2)--V 0.816116 2.752662 74 (T2)--V 0.816116 2.752662 75 (T2)--V 1.095681 2.254645 76 (T2)--V 1.095681 2.254645 77 (T2)--V 1.095681 2.254645 78 (T1)--V 1.228257 2.454543 79 (T1)--V 1.228257 2.454543 80 (T1)--V 1.228257 2.454543 81 (A1)--V 1.238404 2.314782 82 (E)--V 1.307237 2.554019 83 (E)--V 1.307237 2.554019 84 (T2)--V 1.505771 2.729321 85 (T2)--V 1.505771 2.729321 86 (T2)--V 1.505771 2.729321 87 (A1)--V 1.751083 3.728065 88 (T1)--V 1.852304 2.841530 89 (T1)--V 1.852304 2.841530 90 (T1)--V 1.852304 2.841530 91 (A2)--V 1.853284 2.835593 92 (E)--V 1.874287 3.113367 93 (E)--V 1.874287 3.113367 94 (T2)--V 1.880026 3.197114 95 (T2)--V 1.880026 3.197114 96 (T2)--V 1.880026 3.197114 97 (T1)--V 1.932666 3.277179 98 (T1)--V 1.932666 3.277179 99 (T1)--V 1.932666 3.277179 100 (T2)--V 1.965347 3.591629 101 (T2)--V 1.965347 3.591629 102 (T2)--V 1.965347 3.591629 103 (T1)--V 2.146787 3.208550 104 (T1)--V 2.146787 3.208550 105 (T1)--V 2.146787 3.208550 106 (T2)--V 2.191042 3.327878 107 (T2)--V 2.191042 3.327878 108 (T2)--V 2.191042 3.327878 109 (E)--V 2.194040 3.379146 110 (E)--V 2.194040 3.379146 111 (A1)--V 2.419612 3.507098 112 (T2)--V 2.475046 3.540404 113 (T2)--V 2.475046 3.540404 114 (T2)--V 2.475046 3.540404 115 (E)--V 2.611288 3.783863 116 (E)--V 2.611288 3.783863 117 (T1)--V 2.653595 3.780519 118 (T1)--V 2.653595 3.780519 119 (T1)--V 2.653595 3.780519 120 (T2)--V 2.673805 3.825294 121 (T2)--V 2.673805 3.825294 122 (T2)--V 2.673805 3.825294 123 (A1)--V 2.958161 5.191072 124 (T2)--V 3.006440 4.925620 125 (T2)--V 3.006440 4.925620 126 (T2)--V 3.006440 4.925620 127 (T2)--V 3.224525 5.073073 128 (T2)--V 3.224525 5.073073 129 (T2)--V 3.224525 5.073073 130 (E)--V 3.243268 5.075949 131 (E)--V 3.243268 5.075949 132 (T1)--V 3.251518 5.055067 133 (T1)--V 3.251518 5.055067 134 (T1)--V 3.251518 5.055067 135 (A1)--V 3.349710 10.516672 136 (A1)--V 4.262492 9.986758 137 (T2)--V 4.273419 10.005121 138 (T2)--V 4.273419 10.005121 139 (T2)--V 4.273419 10.005121 Total kinetic energy from orbitals= 4.978534177463D+02 Exact polarizability: 60.525 0.000 60.525 0.000 0.000 60.525 Approx polarizability: 83.298 0.000 83.298 0.000 0.000 83.298 ******************************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]+ frequencies 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 P 1 S Cor( 1S) 2.00000 -76.49164 2 P 1 S Cor( 2S) 1.99865 -7.46653 3 P 1 S Val( 3S) 1.03687 -0.56884 4 P 1 S Ryd( 4S) 0.00204 0.50112 5 P 1 S Ryd( 5S) 0.00000 3.25253 6 P 1 px Cor( 2p) 1.99983 -4.96019 7 P 1 px Val( 3p) 0.75042 -0.24743 8 P 1 px Ryd( 4p) 0.00056 0.22889 9 P 1 py Cor( 2p) 1.99983 -4.96019 10 P 1 py Val( 3p) 0.75042 -0.24743 11 P 1 py Ryd( 4p) 0.00056 0.22889 12 P 1 pz Cor( 2p) 1.99983 -4.96019 13 P 1 pz Val( 3p) 0.75042 -0.24743 14 P 1 pz Ryd( 4p) 0.00056 0.22889 15 P 1 dxy Ryd( 3d) 0.01133 0.87832 16 P 1 dxz Ryd( 3d) 0.01133 0.87832 17 P 1 dyz Ryd( 3d) 0.01133 0.87832 18 P 1 dx2y2 Ryd( 3d) 0.00448 0.65130 19 P 1 dz2 Ryd( 3d) 0.00448 0.65130 20 C 2 S Cor( 1S) 1.99942 -10.25528 21 C 2 S Val( 2S) 1.20601 -0.52903 22 C 2 S Ryd( 3S) 0.00142 1.00831 23 C 2 S Ryd( 4S) 0.00001 4.10822 24 C 2 px Val( 2p) 1.28200 -0.31707 25 C 2 px Ryd( 3p) 0.00146 0.48999 26 C 2 py Val( 2p) 1.28200 -0.31707 27 C 2 py Ryd( 3p) 0.00146 0.48999 28 C 2 pz Val( 2p) 1.28200 -0.31707 29 C 2 pz Ryd( 3p) 0.00146 0.48999 30 C 2 dxy Ryd( 3d) 0.00094 2.23933 31 C 2 dxz Ryd( 3d) 0.00094 2.23933 32 C 2 dyz Ryd( 3d) 0.00094 2.23933 33 C 2 dx2y2 Ryd( 3d) 0.00010 1.75461 34 C 2 dz2 Ryd( 3d) 0.00010 1.75461 35 H 3 S Val( 1S) 0.70112 -0.07626 36 H 3 S Ryd( 2S) 0.00056 0.49630 37 H 3 px Ryd( 2p) 0.00017 2.37132 38 H 3 py Ryd( 2p) 0.00017 2.37132 39 H 3 pz Ryd( 2p) 0.00014 2.35308 40 H 4 S Val( 1S) 0.70112 -0.07626 41 H 4 S Ryd( 2S) 0.00056 0.49630 42 H 4 px Ryd( 2p) 0.00014 2.35308 43 H 4 py Ryd( 2p) 0.00017 2.37132 44 H 4 pz Ryd( 2p) 0.00017 2.37132 45 H 5 S Val( 1S) 0.70112 -0.07626 46 H 5 S Ryd( 2S) 0.00056 0.49630 47 H 5 px Ryd( 2p) 0.00017 2.37132 48 H 5 py Ryd( 2p) 0.00014 2.35308 49 H 5 pz Ryd( 2p) 0.00017 2.37132 50 C 6 S Cor( 1S) 1.99942 -10.25528 51 C 6 S Val( 2S) 1.20601 -0.52903 52 C 6 S Ryd( 3S) 0.00142 1.00831 53 C 6 S Ryd( 4S) 0.00001 4.10822 54 C 6 px Val( 2p) 1.28200 -0.31707 55 C 6 px Ryd( 3p) 0.00146 0.48999 56 C 6 py Val( 2p) 1.28200 -0.31707 57 C 6 py Ryd( 3p) 0.00146 0.48999 58 C 6 pz Val( 2p) 1.28200 -0.31707 59 C 6 pz Ryd( 3p) 0.00146 0.48999 60 C 6 dxy Ryd( 3d) 0.00094 2.23933 61 C 6 dxz Ryd( 3d) 0.00094 2.23933 62 C 6 dyz Ryd( 3d) 0.00094 2.23933 63 C 6 dx2y2 Ryd( 3d) 0.00010 1.75461 64 C 6 dz2 Ryd( 3d) 0.00010 1.75461 65 H 7 S Val( 1S) 0.70112 -0.07626 66 H 7 S Ryd( 2S) 0.00056 0.49630 67 H 7 px Ryd( 2p) 0.00017 2.37132 68 H 7 py Ryd( 2p) 0.00014 2.35308 69 H 7 pz Ryd( 2p) 0.00017 2.37132 70 H 8 S Val( 1S) 0.70112 -0.07626 71 H 8 S Ryd( 2S) 0.00056 0.49630 72 H 8 px Ryd( 2p) 0.00017 2.37132 73 H 8 py Ryd( 2p) 0.00017 2.37132 74 H 8 pz Ryd( 2p) 0.00014 2.35308 75 H 9 S Val( 1S) 0.70112 -0.07626 76 H 9 S Ryd( 2S) 0.00056 0.49630 77 H 9 px Ryd( 2p) 0.00014 2.35308 78 H 9 py Ryd( 2p) 0.00017 2.37132 79 H 9 pz Ryd( 2p) 0.00017 2.37132 80 C 10 S Cor( 1S) 1.99942 -10.25528 81 C 10 S Val( 2S) 1.20601 -0.52903 82 C 10 S Ryd( 3S) 0.00142 1.00831 83 C 10 S Ryd( 4S) 0.00001 4.10822 84 C 10 px Val( 2p) 1.28200 -0.31707 85 C 10 px Ryd( 3p) 0.00146 0.48999 86 C 10 py Val( 2p) 1.28200 -0.31707 87 C 10 py Ryd( 3p) 0.00146 0.48999 88 C 10 pz Val( 2p) 1.28200 -0.31707 89 C 10 pz Ryd( 3p) 0.00146 0.48999 90 C 10 dxy Ryd( 3d) 0.00094 2.23933 91 C 10 dxz Ryd( 3d) 0.00094 2.23933 92 C 10 dyz Ryd( 3d) 0.00094 2.23933 93 C 10 dx2y2 Ryd( 3d) 0.00010 1.75461 94 C 10 dz2 Ryd( 3d) 0.00010 1.75461 95 H 11 S Val( 1S) 0.70112 -0.07626 96 H 11 S Ryd( 2S) 0.00056 0.49630 97 H 11 px Ryd( 2p) 0.00014 2.35308 98 H 11 py Ryd( 2p) 0.00017 2.37132 99 H 11 pz Ryd( 2p) 0.00017 2.37132 100 H 12 S Val( 1S) 0.70112 -0.07626 101 H 12 S Ryd( 2S) 0.00056 0.49630 102 H 12 px Ryd( 2p) 0.00017 2.37132 103 H 12 py Ryd( 2p) 0.00014 2.35308 104 H 12 pz Ryd( 2p) 0.00017 2.37132 105 H 13 S Val( 1S) 0.70112 -0.07626 106 H 13 S Ryd( 2S) 0.00056 0.49630 107 H 13 px Ryd( 2p) 0.00017 2.37132 108 H 13 py Ryd( 2p) 0.00017 2.37132 109 H 13 pz Ryd( 2p) 0.00014 2.35308 110 C 14 S Cor( 1S) 1.99942 -10.25528 111 C 14 S Val( 2S) 1.20601 -0.52903 112 C 14 S Ryd( 3S) 0.00142 1.00831 113 C 14 S Ryd( 4S) 0.00001 4.10822 114 C 14 px Val( 2p) 1.28200 -0.31707 115 C 14 px Ryd( 3p) 0.00146 0.48999 116 C 14 py Val( 2p) 1.28200 -0.31707 117 C 14 py Ryd( 3p) 0.00146 0.48999 118 C 14 pz Val( 2p) 1.28200 -0.31707 119 C 14 pz Ryd( 3p) 0.00146 0.48999 120 C 14 dxy Ryd( 3d) 0.00094 2.23933 121 C 14 dxz Ryd( 3d) 0.00094 2.23933 122 C 14 dyz Ryd( 3d) 0.00094 2.23933 123 C 14 dx2y2 Ryd( 3d) 0.00010 1.75461 124 C 14 dz2 Ryd( 3d) 0.00010 1.75461 125 H 15 S Val( 1S) 0.70112 -0.07626 126 H 15 S Ryd( 2S) 0.00056 0.49630 127 H 15 px Ryd( 2p) 0.00014 2.35308 128 H 15 py Ryd( 2p) 0.00017 2.37132 129 H 15 pz Ryd( 2p) 0.00017 2.37132 130 H 16 S Val( 1S) 0.70112 -0.07626 131 H 16 S Ryd( 2S) 0.00056 0.49630 132 H 16 px Ryd( 2p) 0.00017 2.37132 133 H 16 py Ryd( 2p) 0.00014 2.35308 134 H 16 pz Ryd( 2p) 0.00017 2.37132 135 H 17 S Val( 1S) 0.70112 -0.07626 136 H 17 S Ryd( 2S) 0.00056 0.49630 137 H 17 px Ryd( 2p) 0.00017 2.37132 138 H 17 py Ryd( 2p) 0.00017 2.37132 139 H 17 pz Ryd( 2p) 0.00014 2.35308 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.66706 9.99814 3.28813 0.04667 13.33294 C 2 -1.06026 1.99942 5.05202 0.00882 7.06026 H 3 0.29783 0.00000 0.70112 0.00104 0.70217 H 4 0.29783 0.00000 0.70112 0.00104 0.70217 H 5 0.29783 0.00000 0.70112 0.00104 0.70217 C 6 -1.06026 1.99942 5.05202 0.00882 7.06026 H 7 0.29783 0.00000 0.70112 0.00104 0.70217 H 8 0.29783 0.00000 0.70112 0.00104 0.70217 H 9 0.29783 0.00000 0.70112 0.00104 0.70217 C 10 -1.06026 1.99942 5.05202 0.00882 7.06026 H 11 0.29783 0.00000 0.70112 0.00104 0.70217 H 12 0.29783 0.00000 0.70112 0.00104 0.70217 H 13 0.29783 0.00000 0.70112 0.00104 0.70217 C 14 -1.06026 1.99942 5.05202 0.00882 7.06026 H 15 0.29783 0.00000 0.70112 0.00104 0.70217 H 16 0.29783 0.00000 0.70112 0.00104 0.70217 H 17 0.29783 0.00000 0.70112 0.00104 0.70217 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 2 [core]2S( 1.21)2p( 3.85) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.85) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) 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 49.72320 0.27680 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 1 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72740 ( 99.148% of 32) ================== ============================ Total Lewis 49.72320 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27680 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98030) BD ( 1) P 1 - C 2 ( 40.43%) 0.6358* P 1 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 ( 59.57%) 0.7718* C 2 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 2. (1.98030) BD ( 1) P 1 - C 6 ( 40.43%) 0.6358* P 1 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 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 3. (1.98030) BD ( 1) P 1 - C 10 ( 40.43%) 0.6358* P 1 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 ( 59.57%) 0.7718* C 10 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 4. (1.98030) BD ( 1) P 1 - C 14 ( 40.43%) 0.6358* P 1 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 ( 59.57%) 0.7718* C 14 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 5. (1.98385) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 6. (1.98385) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 7. (1.98385) BD ( 1) C 2 - H 5 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 8. (1.98385) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 9. (1.98385) BD ( 1) C 6 - H 8 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 10. (1.98385) BD ( 1) C 6 - H 9 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 11. (1.98385) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 12. (1.98385) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 13. (1.98385) BD ( 1) C 10 - H 13 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98385) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 15. (1.98385) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 16. (1.98385) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 17. (2.00000) CR ( 1) P 1 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 18. (1.99865) CR ( 2) P 1 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 19. (1.99983) CR ( 3) P 1 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 20. (1.99983) CR ( 4) P 1 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 21. (1.99983) CR ( 5) P 1 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 22. (1.99942) CR ( 1) C 2 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 23. (1.99942) CR ( 1) C 6 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 24. (1.99942) CR ( 1) C 10 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 25. (1.99942) CR ( 1) C 14 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 26. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.9869 0.0000 0.0000 0.0000 0.0000 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 29. (0.00448) RY*( 4) P 1 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 30. (0.00448) RY*( 5) P 1 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 31. (0.00204) RY*( 6) P 1 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 32. (0.00048) RY*( 7) P 1 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 0.9926 0.1211 0.0000 0.0000 0.0000 0.0000 33. (0.00048) RY*( 8) P 1 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 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 34. (0.00048) RY*( 9) P 1 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 0.9926 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 0.0000 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0961 0.0961 0.0961 0.0000 0.0000 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1433 0.0021 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1433 39. (0.00016) RY*( 4) C 2 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 0.2580 0.2580 0.2580 0.0000 0.0000 40. (0.00001) RY*( 5) C 2 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 41. (0.00001) RY*( 6) C 2 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 42. (0.00001) RY*( 7) C 2 s( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 43. (0.00001) RY*( 8) C 2 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 46. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1670 47. (0.00007) RY*( 2) H 3 s( 4.57%)p20.89( 95.43%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 -0.0989 -0.0989 51. (0.00007) RY*( 2) H 4 s( 4.57%)p20.89( 95.43%) 52. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00059) RY*( 1) H 5 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1670 -0.0989 55. (0.00007) RY*( 2) H 5 s( 4.57%)p20.89( 95.43%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0961 -0.0961 -0.0961 0.0000 0.0000 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1433 -0.0021 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1433 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 0.2580 -0.2580 -0.2580 0.0000 0.0000 62. (0.00001) RY*( 5) C 6 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 63. (0.00001) RY*( 6) C 6 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 64. (0.00001) RY*( 7) C 6 s( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 65. (0.00001) RY*( 8) C 6 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1670 -0.0989 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.89( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.0989 -0.1670 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.89( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1670 0.0989 -0.0989 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.89( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00114) RY*( 1) C 10 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0961 -0.0961 0.0961 0.0000 0.0000 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1433 -0.0021 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1433 83. (0.00016) RY*( 4) C 10 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -0.2580 -0.2580 0.2580 0.0000 0.0000 84. (0.00001) RY*( 5) C 10 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 85. (0.00001) RY*( 6) C 10 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 86. (0.00001) RY*( 7) C 10 s( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 87. (0.00001) RY*( 8) C 10 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 88. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 89. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 90. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 0.0989 0.0989 91. (0.00007) RY*( 2) H 11 s( 4.57%)p20.89( 95.43%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.1670 0.0989 95. (0.00007) RY*( 2) H 12 s( 4.57%)p20.89( 95.43%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00059) RY*( 1) H 13 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.0989 0.1670 99. (0.00007) RY*( 2) H 13 s( 4.57%)p20.89( 95.43%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00114) RY*( 1) C 14 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0961 0.0961 -0.0961 0.0000 0.0000 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1433 0.0021 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1433 105. (0.00016) RY*( 4) C 14 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -0.2580 0.2580 -0.2580 0.0000 0.0000 106. (0.00001) RY*( 5) C 14 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 107. (0.00001) RY*( 6) C 14 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 108. (0.00001) RY*( 7) C 14 s( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 109. (0.00001) RY*( 8) C 14 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 112. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1670 -0.0989 0.0989 113. (0.00007) RY*( 2) H 15 s( 4.57%)p20.89( 95.43%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1670 0.0989 117. (0.00007) RY*( 2) H 16 s( 4.57%)p20.89( 95.43%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.0989 0.1670 121. (0.00007) RY*( 2) H 17 s( 4.57%)p20.89( 95.43%) 122. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.04345) BD*( 1) P 1 - C 2 ( 59.57%) 0.7718* P 1 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 ( 40.43%) -0.6358* C 2 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 125. (0.04345) BD*( 1) P 1 - C 6 ( 59.57%) 0.7718* P 1 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 ( 40.43%) -0.6358* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 126. (0.04345) BD*( 1) P 1 - C 10 ( 59.57%) 0.7718* P 1 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 ( 40.43%) -0.6358* C 10 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 127. (0.04345) BD*( 1) P 1 - C 14 ( 59.57%) 0.7718* P 1 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 ( 40.43%) -0.6358* C 14 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 132. (0.00439) BD*( 1) C 6 - H 8 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 133. (0.00439) BD*( 1) C 6 - H 9 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 134. (0.00439) BD*( 1) C 10 - H 11 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 135. (0.00439) BD*( 1) C 10 - H 12 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 136. (0.00439) BD*( 1) C 10 - H 13 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 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 ======================================================================================== 5. BD ( 1) C 2 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 54.5 315.5 54.0 316.6 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 54.5 135.5 54.0 136.6 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 124.8 225.0 123.8 225.0 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 54.5 314.5 54.0 313.4 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 125.5 225.5 126.0 226.6 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 125.5 44.5 126.0 43.4 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 125.5 45.5 126.0 46.6 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 125.5 224.5 126.0 223.4 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 55.2 135.0 56.2 135.0 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) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /134. BD*( 1) C 10 - H 11 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /130. BD*( 1) C 2 - H 5 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 8. BD ( 1) C 6 - H 7 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 10. BD ( 1) C 6 - H 9 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 14. BD ( 1) C 14 - H 15 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.70 7.50 0.066 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98030 -0.78613 125(g),126(g),127(g),132(v) 134(v),138(v) 2. BD ( 1) P 1 - C 6 1.98030 -0.78613 124(g),126(g),127(g),128(v) 135(v),137(v) 3. BD ( 1) P 1 - C 10 1.98030 -0.78613 124(g),125(g),127(g),129(v) 131(v),139(v) 4. BD ( 1) P 1 - C 14 1.98030 -0.78613 124(g),125(g),126(g),130(v) 133(v),136(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69146 125(v) 6. BD ( 1) C 2 - H 4 1.98385 -0.69146 126(v) 7. BD ( 1) C 2 - H 5 1.98385 -0.69146 127(v) 8. BD ( 1) C 6 - H 7 1.98385 -0.69146 126(v) 9. BD ( 1) C 6 - H 8 1.98385 -0.69146 124(v) 10. BD ( 1) C 6 - H 9 1.98385 -0.69146 127(v) 11. BD ( 1) C 10 - H 11 1.98385 -0.69146 124(v) 12. BD ( 1) C 10 - H 12 1.98385 -0.69146 125(v) 13. BD ( 1) C 10 - H 13 1.98385 -0.69146 127(v) 14. BD ( 1) C 14 - H 15 1.98385 -0.69146 125(v) 15. BD ( 1) C 14 - H 16 1.98385 -0.69146 124(v) 16. BD ( 1) C 14 - H 17 1.98385 -0.69146 126(v) 17. CR ( 1) P 1 2.00000 -76.49163 18. CR ( 2) P 1 1.99865 -7.46628 124(g),125(g),126(g),127(g) 19. CR ( 3) P 1 1.99983 -4.96019 20. CR ( 4) P 1 1.99983 -4.96019 21. CR ( 5) P 1 1.99983 -4.96019 22. CR ( 1) C 2 1.99942 -10.25527 46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25527 68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25527 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25527 112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85500 27. RY*( 2) P 1 0.00546 0.85500 28. RY*( 3) P 1 0.00546 0.85500 29. RY*( 4) P 1 0.00448 0.65130 30. RY*( 5) P 1 0.00448 0.65130 31. RY*( 6) P 1 0.00204 0.50085 32. RY*( 7) P 1 0.00048 0.22988 33. RY*( 8) P 1 0.00048 0.22988 34. RY*( 9) P 1 0.00048 0.22988 35. RY*( 10) P 1 0.00000 3.25253 36. RY*( 1) C 2 0.00114 0.96567 37. RY*( 2) C 2 0.00094 0.65363 38. RY*( 3) C 2 0.00094 0.65363 39. RY*( 4) C 2 0.00016 0.83836 40. RY*( 5) C 2 0.00001 4.05532 41. RY*( 6) C 2 0.00001 2.03305 42. RY*( 7) C 2 0.00001 2.04852 43. RY*( 8) C 2 0.00001 2.05969 44. RY*( 9) C 2 0.00001 1.74779 45. RY*( 10) C 2 0.00001 1.74775 46. RY*( 1) H 3 0.00059 0.56858 47. RY*( 2) H 3 0.00007 2.06277 48. RY*( 3) H 3 0.00005 2.14037 49. RY*( 4) H 3 0.00000 2.81557 50. RY*( 1) H 4 0.00059 0.56858 51. RY*( 2) H 4 0.00007 2.06277 52. RY*( 3) H 4 0.00005 2.14037 53. RY*( 4) H 4 0.00000 2.81557 54. RY*( 1) H 5 0.00059 0.56858 55. RY*( 2) H 5 0.00007 2.06277 56. RY*( 3) H 5 0.00005 2.14037 57. RY*( 4) H 5 0.00000 2.81557 58. RY*( 1) C 6 0.00114 0.96567 59. RY*( 2) C 6 0.00094 0.65363 60. RY*( 3) C 6 0.00094 0.65363 61. RY*( 4) C 6 0.00016 0.83836 62. RY*( 5) C 6 0.00001 4.05532 63. RY*( 6) C 6 0.00001 2.03305 64. RY*( 7) C 6 0.00001 2.04852 65. RY*( 8) C 6 0.00001 2.05969 66. RY*( 9) C 6 0.00001 1.74779 67. RY*( 10) C 6 0.00001 1.74775 68. RY*( 1) H 7 0.00059 0.56858 69. RY*( 2) H 7 0.00007 2.06277 70. RY*( 3) H 7 0.00005 2.14037 71. RY*( 4) H 7 0.00000 2.81557 72. RY*( 1) H 8 0.00059 0.56858 73. RY*( 2) H 8 0.00007 2.06277 74. RY*( 3) H 8 0.00005 2.14037 75. RY*( 4) H 8 0.00000 2.81557 76. RY*( 1) H 9 0.00059 0.56858 77. RY*( 2) H 9 0.00007 2.06277 78. RY*( 3) H 9 0.00005 2.14037 79. RY*( 4) H 9 0.00000 2.81557 80. RY*( 1) C 10 0.00114 0.96567 81. RY*( 2) C 10 0.00094 0.65363 82. RY*( 3) C 10 0.00094 0.65363 83. RY*( 4) C 10 0.00016 0.83836 84. RY*( 5) C 10 0.00001 4.05532 85. RY*( 6) C 10 0.00001 2.03305 86. RY*( 7) C 10 0.00001 2.04852 87. RY*( 8) C 10 0.00001 2.05969 88. RY*( 9) C 10 0.00001 1.74779 89. RY*( 10) C 10 0.00001 1.74775 90. RY*( 1) H 11 0.00059 0.56858 91. RY*( 2) H 11 0.00007 2.06277 92. RY*( 3) H 11 0.00005 2.14037 93. RY*( 4) H 11 0.00000 2.81557 94. RY*( 1) H 12 0.00059 0.56858 95. RY*( 2) H 12 0.00007 2.06277 96. RY*( 3) H 12 0.00005 2.14037 97. RY*( 4) H 12 0.00000 2.81557 98. RY*( 1) H 13 0.00059 0.56858 99. RY*( 2) H 13 0.00007 2.06277 100. RY*( 3) H 13 0.00005 2.14037 101. RY*( 4) H 13 0.00000 2.81557 102. RY*( 1) C 14 0.00114 0.96567 103. RY*( 2) C 14 0.00094 0.65363 104. RY*( 3) C 14 0.00094 0.65363 105. RY*( 4) C 14 0.00016 0.83836 106. RY*( 5) C 14 0.00001 4.05532 107. RY*( 6) C 14 0.00001 2.03305 108. RY*( 7) C 14 0.00001 2.04852 109. RY*( 8) C 14 0.00001 2.05969 110. RY*( 9) C 14 0.00001 1.74779 111. RY*( 10) C 14 0.00001 1.74775 112. RY*( 1) H 15 0.00059 0.56858 113. RY*( 2) H 15 0.00007 2.06277 114. RY*( 3) H 15 0.00005 2.14037 115. RY*( 4) H 15 0.00000 2.81557 116. RY*( 1) H 16 0.00059 0.56858 117. RY*( 2) H 16 0.00007 2.06277 118. RY*( 3) H 16 0.00005 2.14037 119. RY*( 4) H 16 0.00000 2.81557 120. RY*( 1) H 17 0.00059 0.56858 121. RY*( 2) H 17 0.00007 2.06277 122. RY*( 3) H 17 0.00005 2.14037 123. RY*( 4) H 17 0.00000 2.81557 124. BD*( 1) P 1 - C 2 0.04345 0.03227 125. BD*( 1) P 1 - C 6 0.04345 0.03227 126. BD*( 1) P 1 - C 10 0.04345 0.03227 127. BD*( 1) P 1 - C 14 0.04345 0.03227 128. BD*( 1) C 2 - H 3 0.00439 0.27755 129. BD*( 1) C 2 - H 4 0.00439 0.27755 130. BD*( 1) C 2 - H 5 0.00439 0.27755 131. BD*( 1) C 6 - H 7 0.00439 0.27755 132. BD*( 1) C 6 - H 8 0.00439 0.27755 133. BD*( 1) C 6 - H 9 0.00439 0.27755 134. BD*( 1) C 10 - H 11 0.00439 0.27755 135. BD*( 1) C 10 - H 12 0.00439 0.27755 136. BD*( 1) C 10 - H 13 0.00439 0.27755 137. BD*( 1) C 14 - H 15 0.00439 0.27755 138. BD*( 1) C 14 - H 16 0.00439 0.27755 139. BD*( 1) C 14 - H 17 0.00439 0.27755 ------------------------------- Total Lewis 49.72320 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 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 --- -0.0025 -0.0022 -0.0021 25.3058 25.3058 25.3058 Low frequencies --- 161.2513 195.7468 195.7468 Diagonal vibrational polarizability: 3.5293550 3.5293550 3.5293550 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 -- 161.2513 195.7467 195.7467 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0154 0.0232 0.0232 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 3 1 -0.20 0.20 0.00 0.07 -0.07 -0.04 -0.29 0.29 -0.01 4 1 0.00 -0.20 0.20 0.02 0.08 -0.08 -0.01 -0.27 0.27 5 1 0.20 0.00 -0.20 -0.04 0.01 0.04 0.28 0.02 -0.28 6 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 7 1 -0.20 0.00 -0.20 -0.06 0.01 -0.05 0.27 0.02 0.28 8 1 0.20 -0.20 0.00 0.08 -0.08 0.04 -0.29 0.29 0.01 9 1 0.00 0.20 0.20 0.02 0.09 0.09 -0.01 -0.26 -0.27 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.02 11 1 0.00 0.20 -0.20 -0.02 0.27 -0.27 0.01 0.05 -0.05 12 1 0.20 0.00 0.20 0.26 -0.01 0.26 0.08 -0.02 0.08 13 1 -0.20 -0.20 0.00 -0.29 -0.29 -0.01 -0.07 -0.07 0.04 14 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.02 15 1 0.00 -0.20 -0.20 -0.02 0.28 0.28 0.01 0.05 0.05 16 1 -0.20 0.00 0.20 0.27 -0.01 -0.27 0.09 -0.02 -0.09 17 1 0.20 0.20 0.00 -0.30 -0.29 0.01 -0.07 -0.08 -0.04 4 5 6 T1 E E Frequencies -- 195.7467 223.1023 223.1023 Red. masses -- 1.0255 2.3417 2.3417 Frc consts -- 0.0232 0.0687 0.0687 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 3 1 0.18 -0.18 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 4 1 -0.03 0.21 -0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 5 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 -0.08 0.25 0.09 6 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 7 1 0.22 -0.03 0.21 0.15 0.15 0.15 0.08 -0.25 0.09 8 1 -0.19 0.19 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 9 1 0.03 -0.21 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 10 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 11 1 0.03 0.22 -0.22 -0.15 0.15 -0.15 -0.25 -0.09 0.09 12 1 0.22 0.03 0.22 -0.15 0.15 -0.15 -0.08 -0.25 -0.09 13 1 -0.19 -0.19 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 14 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 15 1 -0.03 -0.21 -0.20 0.15 -0.15 -0.15 0.25 0.09 0.09 16 1 -0.21 -0.03 0.20 0.15 -0.15 -0.15 0.08 0.25 -0.09 17 1 0.18 0.18 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 7 8 9 T2 T2 T2 Frequencies -- 271.0718 271.0718 271.0718 Red. masses -- 2.4777 2.4777 2.4777 Frc consts -- 0.1073 0.1073 0.1073 IR Inten -- 1.7724 1.7724 1.7724 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.01 0.13 0.09 0.09 -0.01 -0.09 0.09 0.00 2 6 0.10 0.10 -0.04 0.02 0.02 0.14 0.11 -0.11 0.00 3 1 0.01 0.01 -0.23 0.10 0.10 0.29 0.18 -0.18 0.00 4 1 0.19 0.19 -0.05 -0.06 -0.06 0.15 0.31 -0.04 0.14 5 1 0.19 0.19 -0.05 -0.06 -0.06 0.15 0.04 -0.31 -0.14 6 6 -0.10 -0.10 -0.06 0.04 0.04 -0.13 0.11 -0.11 0.00 7 1 -0.20 -0.20 -0.07 -0.03 -0.02 -0.14 0.04 -0.31 0.14 8 1 0.01 0.01 -0.27 0.10 0.10 -0.25 0.18 -0.18 0.00 9 1 -0.20 -0.20 -0.07 -0.03 -0.02 -0.14 0.31 -0.04 -0.14 10 6 -0.11 0.09 -0.05 -0.10 -0.11 0.00 -0.03 0.03 0.14 11 1 -0.22 0.19 -0.05 -0.30 -0.06 0.14 0.04 -0.04 0.14 12 1 -0.20 0.17 -0.07 -0.03 -0.33 -0.13 0.04 -0.04 0.14 13 1 -0.02 -0.01 -0.25 -0.18 -0.18 0.02 -0.10 0.10 0.27 14 6 0.09 -0.11 -0.05 -0.11 -0.10 0.00 -0.03 0.03 -0.14 15 1 0.17 -0.20 -0.07 -0.33 -0.03 -0.13 0.04 -0.04 -0.14 16 1 0.19 -0.22 -0.05 -0.06 -0.30 0.14 0.04 -0.04 -0.14 17 1 -0.01 -0.02 -0.25 -0.18 -0.18 0.02 -0.10 0.10 -0.27 10 11 12 A1 T2 T2 Frequencies -- 614.4779 756.3429 756.3429 Red. masses -- 3.9100 3.5893 3.5893 Frc consts -- 0.8698 1.2098 1.2098 IR Inten -- 0.0000 4.2749 4.2749 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.12 0.12 0.04 0.13 -0.12 0.00 2 6 0.15 0.15 0.15 -0.17 -0.17 -0.19 0.03 -0.04 0.00 3 1 0.14 0.14 0.14 -0.12 -0.13 -0.10 -0.07 0.06 0.00 4 1 0.14 0.14 0.14 -0.21 -0.22 -0.18 -0.19 -0.10 -0.16 5 1 0.14 0.14 0.14 -0.23 -0.22 -0.19 0.09 0.18 0.16 6 6 -0.15 -0.15 0.15 -0.11 -0.11 0.15 0.04 -0.04 0.00 7 1 -0.14 -0.14 0.14 -0.22 -0.21 0.14 0.09 0.18 -0.16 8 1 -0.14 -0.14 0.14 -0.01 -0.02 -0.04 -0.06 0.07 0.00 9 1 -0.14 -0.14 0.14 -0.20 -0.22 0.13 -0.19 -0.10 0.16 10 6 0.15 -0.15 -0.15 0.07 0.00 -0.02 -0.14 0.14 0.18 11 1 0.14 -0.14 -0.14 -0.17 0.09 0.13 -0.22 0.23 0.17 12 1 0.14 -0.14 -0.14 0.09 -0.19 -0.18 -0.23 0.21 0.16 13 1 0.14 -0.14 -0.14 -0.01 -0.12 -0.07 -0.07 0.07 0.03 14 6 -0.15 0.15 -0.15 0.01 0.06 -0.02 -0.14 0.14 -0.18 15 1 -0.14 0.14 -0.14 -0.18 0.09 -0.17 -0.22 0.23 -0.17 16 1 -0.14 0.14 -0.14 0.09 -0.18 0.13 -0.23 0.21 -0.16 17 1 -0.14 0.14 -0.14 -0.12 -0.01 -0.07 -0.08 0.07 -0.03 13 14 15 T2 T1 T1 Frequencies -- 756.3429 823.8475 823.8475 Red. masses -- 3.5893 1.1711 1.1711 Frc consts -- 1.2098 0.4683 0.4683 IR Inten -- 4.2749 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.03 0.17 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.09 -0.09 -0.03 0.01 0.04 -0.05 -0.04 0.01 0.04 3 1 -0.20 -0.20 -0.27 0.22 0.13 0.27 -0.08 -0.19 -0.21 4 1 0.03 0.05 -0.05 -0.03 -0.13 0.09 0.24 0.19 0.12 5 1 0.05 0.03 -0.06 -0.22 -0.24 -0.09 0.08 -0.03 -0.12 6 6 0.16 0.16 -0.12 0.01 0.04 0.05 -0.04 0.01 -0.04 7 1 0.06 0.07 -0.13 -0.22 -0.24 0.09 0.08 -0.03 0.12 8 1 0.24 0.24 -0.28 0.22 0.13 -0.27 -0.08 -0.19 0.21 9 1 0.08 0.06 -0.14 -0.03 -0.13 -0.09 0.24 0.19 -0.12 10 6 0.11 -0.13 -0.07 -0.01 -0.04 0.04 0.04 -0.01 0.05 11 1 0.07 -0.03 -0.13 0.03 0.08 -0.12 -0.24 0.22 0.09 12 1 -0.02 0.02 -0.06 -0.19 0.24 0.12 -0.13 0.03 -0.09 13 1 0.24 -0.21 -0.27 0.19 -0.08 -0.21 0.13 -0.22 -0.27 14 6 -0.13 0.11 -0.07 -0.01 -0.04 -0.04 0.04 -0.01 -0.05 15 1 0.02 -0.02 -0.06 0.03 0.08 0.12 -0.24 0.22 -0.09 16 1 -0.03 0.07 -0.13 -0.19 0.24 -0.12 -0.13 0.03 0.09 17 1 -0.21 0.24 -0.27 0.19 -0.08 0.21 0.13 -0.22 0.27 16 17 18 T1 E E Frequencies -- 823.8475 973.4621 973.4621 Red. masses -- 1.1711 1.2987 1.2987 Frc consts -- 0.4683 0.7251 0.7251 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.04 0.00 0.06 -0.06 0.00 -0.03 -0.03 0.07 3 1 0.11 -0.11 0.00 -0.10 0.10 0.00 -0.19 -0.19 -0.26 4 1 0.24 0.11 0.21 -0.23 -0.12 -0.22 0.13 0.18 0.01 5 1 -0.11 -0.24 -0.21 0.12 0.23 0.22 0.18 0.13 0.01 6 6 0.04 -0.04 0.00 -0.06 0.06 0.00 0.03 0.03 0.07 7 1 0.11 0.24 -0.21 -0.12 -0.23 0.22 -0.18 -0.13 0.01 8 1 -0.11 0.11 0.00 0.10 -0.10 0.00 0.19 0.19 -0.26 9 1 -0.24 -0.11 0.21 0.23 0.12 -0.22 -0.13 -0.18 0.01 10 6 0.04 0.04 0.00 0.06 0.06 0.00 -0.03 0.03 -0.07 11 1 -0.24 0.11 0.21 -0.23 0.12 0.22 0.13 -0.18 -0.01 12 1 0.11 -0.24 -0.21 0.12 -0.23 -0.22 0.18 -0.13 -0.01 13 1 -0.11 -0.11 0.00 -0.10 -0.10 0.00 -0.19 0.19 0.26 14 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 0.03 -0.03 -0.07 15 1 0.24 -0.11 0.21 0.23 -0.12 0.22 -0.13 0.18 -0.01 16 1 -0.11 0.24 -0.21 -0.12 0.23 -0.22 -0.18 0.13 -0.01 17 1 0.11 0.11 0.00 0.10 0.10 0.00 0.19 -0.19 0.26 19 20 21 T2 T2 T2 Frequencies -- 1013.3527 1013.3527 1013.3527 Red. masses -- 1.5929 1.5929 1.5929 Frc consts -- 0.9637 0.9637 0.9637 IR Inten -- 77.7244 77.7244 77.7244 Atom AN X Y Z X Y Z X Y Z 1 15 0.07 -0.07 0.00 -0.03 -0.03 0.09 0.06 0.06 0.04 2 6 -0.07 0.07 0.00 0.04 0.04 -0.08 -0.03 -0.03 0.00 3 1 0.14 -0.14 0.00 0.22 0.22 0.30 -0.07 -0.07 -0.09 4 1 0.27 0.12 0.27 -0.16 -0.24 0.00 -0.01 0.01 -0.03 5 1 -0.13 -0.27 -0.27 -0.24 -0.16 0.00 0.01 -0.01 -0.03 6 6 -0.07 0.07 0.00 0.00 0.00 -0.06 -0.05 -0.05 -0.06 7 1 -0.12 -0.27 0.27 0.14 0.11 -0.02 0.19 0.12 0.02 8 1 0.14 -0.14 0.00 -0.09 -0.09 0.12 -0.21 -0.21 0.29 9 1 0.27 0.13 -0.27 0.11 0.14 -0.02 0.11 0.19 0.02 10 6 -0.04 0.04 -0.03 0.01 0.05 -0.07 -0.07 -0.06 -0.03 11 1 0.06 -0.11 0.03 0.02 -0.14 0.10 0.30 -0.20 -0.25 12 1 0.11 -0.06 0.03 0.24 -0.25 -0.12 -0.03 0.18 0.24 13 1 -0.15 0.16 0.21 -0.21 0.09 0.21 0.06 0.20 0.10 14 6 -0.04 0.04 0.03 0.05 0.01 -0.07 -0.06 -0.07 -0.03 15 1 0.06 -0.11 -0.03 -0.25 0.24 -0.12 0.18 -0.03 0.24 16 1 0.11 -0.06 -0.03 -0.14 0.02 0.10 -0.20 0.30 -0.25 17 1 -0.15 0.15 -0.21 0.09 -0.21 0.21 0.20 0.06 0.10 22 23 24 T2 T2 T2 Frequencies -- 1361.9516 1361.9516 1361.9516 Red. masses -- 1.2054 1.2054 1.2054 Frc consts -- 1.3174 1.3174 1.3174 IR Inten -- 21.0329 21.0329 21.0329 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.06 0.06 0.05 0.03 0.03 0.04 3 1 -0.01 0.03 0.02 -0.16 -0.15 -0.36 -0.10 -0.10 -0.22 4 1 0.02 0.02 0.00 -0.36 -0.16 -0.15 -0.22 -0.08 -0.11 5 1 0.00 0.02 0.02 -0.16 -0.36 -0.15 -0.08 -0.22 -0.11 6 6 0.00 -0.01 0.00 0.05 0.05 -0.05 -0.04 -0.04 0.05 7 1 0.00 0.02 -0.02 -0.15 -0.33 0.13 0.10 0.27 -0.13 8 1 -0.01 0.03 -0.02 -0.14 -0.14 0.33 0.12 0.12 -0.26 9 1 0.03 0.02 0.00 -0.33 -0.15 0.13 0.27 0.10 -0.13 10 6 0.06 -0.06 -0.05 0.00 0.00 0.00 -0.04 0.04 0.04 11 1 -0.34 0.16 0.14 0.00 0.00 0.01 0.25 -0.09 -0.12 12 1 -0.16 0.34 0.14 -0.01 0.01 -0.01 0.09 -0.25 -0.12 13 1 -0.15 0.15 0.35 -0.02 -0.02 0.01 0.11 -0.11 -0.24 14 6 0.06 -0.06 0.05 0.01 0.00 0.01 0.04 -0.04 0.04 15 1 -0.34 0.16 -0.14 -0.03 0.01 -0.03 -0.24 0.09 -0.11 16 1 -0.16 0.34 -0.14 -0.02 0.04 -0.01 -0.09 0.24 -0.12 17 1 -0.15 0.15 -0.35 -0.03 0.00 -0.04 -0.10 0.11 -0.24 25 26 27 A1 T1 T1 Frequencies -- 1389.1121 1454.2772 1454.2772 Red. masses -- 1.1845 1.0489 1.0489 Frc consts -- 1.3466 1.3071 1.3071 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.04 0.00 0.02 -0.02 0.02 0.00 -0.03 3 1 0.11 0.11 0.24 0.11 -0.19 -0.11 -0.17 0.04 -0.16 4 1 0.24 0.11 0.11 -0.03 -0.24 0.22 0.14 -0.12 0.23 5 1 0.11 0.24 0.11 -0.03 0.14 0.13 -0.27 0.03 0.28 6 6 0.04 0.04 -0.04 0.00 0.02 0.02 0.02 0.00 0.03 7 1 -0.11 -0.24 0.11 -0.03 0.14 -0.13 -0.27 0.03 -0.28 8 1 -0.11 -0.11 0.24 0.11 -0.19 0.11 -0.17 0.04 0.16 9 1 -0.24 -0.11 0.11 -0.02 -0.24 -0.22 0.14 -0.12 -0.23 10 6 -0.04 0.04 0.04 0.00 -0.02 0.03 -0.02 0.00 -0.02 11 1 0.24 -0.11 -0.11 0.03 0.26 -0.28 -0.14 -0.03 0.13 12 1 0.11 -0.24 -0.11 -0.12 -0.14 -0.23 0.24 -0.03 0.22 13 1 0.11 -0.11 -0.24 0.04 0.16 0.16 0.19 0.11 -0.11 14 6 0.04 -0.04 0.04 0.00 -0.02 -0.03 -0.02 0.00 0.02 15 1 -0.24 0.11 -0.11 0.02 0.27 0.29 -0.14 -0.03 -0.13 16 1 -0.11 0.24 -0.11 -0.12 -0.14 0.23 0.24 -0.03 -0.22 17 1 -0.11 0.11 -0.24 0.04 0.17 -0.16 0.19 0.11 0.11 28 29 30 T1 E E Frequencies -- 1454.2772 1461.7434 1461.7434 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3071 1.3132 1.3132 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.01 -0.01 0.02 3 1 -0.26 0.26 0.00 -0.25 0.26 0.00 0.07 0.06 0.17 4 1 0.14 0.18 -0.07 0.14 0.19 -0.07 -0.08 0.19 -0.25 5 1 -0.18 -0.14 0.08 -0.18 -0.14 0.07 0.19 -0.08 -0.25 6 6 -0.02 0.02 0.00 -0.02 0.02 0.00 0.01 0.01 0.02 7 1 0.18 0.14 0.07 0.18 0.14 0.07 -0.19 0.08 -0.25 8 1 0.26 -0.26 0.00 0.25 -0.26 0.00 -0.07 -0.06 0.17 9 1 -0.14 -0.18 -0.08 -0.14 -0.19 -0.07 0.08 -0.19 -0.25 10 6 -0.02 -0.02 0.00 0.02 0.02 0.00 -0.01 0.01 -0.02 11 1 -0.14 0.18 -0.08 0.14 -0.19 0.07 -0.08 -0.19 0.25 12 1 0.18 -0.14 0.07 -0.18 0.14 -0.07 0.19 0.08 0.25 13 1 0.26 0.26 0.00 -0.25 -0.26 0.00 0.07 -0.06 -0.17 14 6 0.02 0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 -0.02 15 1 0.14 -0.18 -0.07 -0.14 0.19 0.07 0.08 0.19 0.25 16 1 -0.18 0.14 0.08 0.18 -0.14 -0.07 -0.19 -0.08 0.25 17 1 -0.26 -0.26 0.00 0.25 0.26 0.00 -0.07 0.06 -0.17 31 32 33 T2 T2 T2 Frequencies -- 1481.2191 1481.2191 1481.2191 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3457 1.3457 1.3457 IR Inten -- 25.5220 25.5220 25.5220 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 2 6 -0.02 0.02 0.00 0.01 0.00 -0.02 0.01 0.01 -0.02 3 1 0.31 -0.31 0.00 -0.06 -0.03 -0.11 -0.07 -0.08 -0.18 4 1 -0.18 -0.23 0.09 0.09 -0.12 0.19 0.07 -0.19 0.24 5 1 0.22 0.19 -0.07 -0.14 0.07 0.20 -0.18 0.08 0.24 6 6 -0.02 0.02 0.00 0.01 0.00 0.02 -0.01 -0.01 -0.02 7 1 0.22 0.19 0.07 -0.13 0.06 -0.18 0.19 -0.08 0.25 8 1 0.30 -0.31 0.01 -0.06 -0.02 0.10 0.08 0.07 -0.19 9 1 -0.18 -0.24 -0.09 0.08 -0.10 -0.17 -0.08 0.19 0.25 10 6 0.00 0.01 -0.02 0.02 0.02 0.00 -0.01 0.01 -0.02 11 1 -0.06 -0.13 0.19 0.18 -0.23 0.08 -0.08 -0.18 0.25 12 1 0.11 0.08 0.18 -0.23 0.18 -0.08 0.19 0.07 0.25 13 1 0.02 -0.06 -0.11 -0.31 -0.31 0.00 0.08 -0.07 -0.18 14 6 0.00 0.01 0.02 0.02 0.02 0.00 0.01 -0.01 -0.02 15 1 -0.06 -0.14 -0.19 0.19 -0.21 -0.06 0.07 0.19 0.25 16 1 0.11 0.09 -0.18 -0.24 0.18 0.10 -0.18 -0.08 0.24 17 1 0.03 -0.06 0.11 -0.31 -0.30 -0.01 -0.06 0.08 -0.18 34 35 36 T2 T2 T2 Frequencies -- 3063.2975 3063.2975 3063.2975 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7117 5.7117 5.7117 IR Inten -- 4.8824 4.8824 4.8824 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.01 -0.01 3 1 0.01 0.01 -0.01 -0.24 -0.24 0.24 0.16 0.16 -0.16 4 1 -0.01 0.01 0.01 0.24 -0.24 -0.24 -0.16 0.16 0.16 5 1 0.01 -0.01 0.01 -0.24 0.24 -0.24 0.16 -0.16 0.16 6 6 0.00 0.00 0.00 0.02 0.02 -0.02 0.01 0.01 -0.01 7 1 0.01 -0.01 -0.01 -0.23 0.23 0.23 -0.17 0.17 0.17 8 1 0.01 0.01 0.01 -0.23 -0.23 -0.23 -0.18 -0.18 -0.18 9 1 0.00 0.00 0.00 0.23 -0.23 0.23 0.17 -0.17 0.17 10 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 11 1 0.24 0.24 0.24 0.01 0.01 0.01 0.16 0.16 0.16 12 1 -0.24 -0.24 0.24 0.00 0.00 0.00 -0.16 -0.16 0.16 13 1 -0.23 0.23 -0.24 0.00 0.00 0.00 -0.17 0.17 -0.17 14 6 0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 15 1 0.24 0.23 -0.23 0.02 0.02 -0.02 -0.17 -0.17 0.17 16 1 -0.23 -0.24 -0.23 -0.01 -0.01 -0.01 0.17 0.17 0.17 17 1 -0.23 0.23 0.23 -0.01 0.01 0.01 0.17 -0.17 -0.17 37 38 39 A1 E E Frequencies -- 3065.4168 3156.6164 3156.6164 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7208 6.4919 6.4919 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 -0.03 0.03 0.00 0.02 0.02 -0.04 3 1 0.17 0.17 -0.17 -0.01 0.01 0.00 -0.24 -0.24 0.23 4 1 -0.17 0.17 0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 5 1 0.17 -0.17 0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 6 6 0.01 0.01 -0.01 0.03 -0.03 0.00 -0.02 -0.02 -0.04 7 1 -0.17 0.17 0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 8 1 -0.17 -0.17 -0.17 0.01 -0.01 0.00 0.24 0.24 0.23 9 1 0.17 -0.17 0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 10 6 -0.01 0.01 0.01 -0.03 -0.03 0.00 0.02 -0.02 0.04 11 1 -0.17 -0.17 -0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 12 1 0.17 0.17 -0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 13 1 0.17 -0.17 0.17 -0.01 -0.01 0.00 -0.24 0.24 -0.23 14 6 0.01 -0.01 0.01 0.03 0.03 0.00 -0.02 0.02 0.04 15 1 0.17 0.17 -0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 16 1 -0.17 -0.17 -0.17 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 17 1 -0.17 0.17 0.17 0.01 0.01 0.00 0.24 -0.24 -0.23 40 41 42 T1 T1 T1 Frequencies -- 3157.1125 3157.1125 3157.1125 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4819 6.4819 6.4819 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.02 0.03 0.01 -0.04 0.03 -0.03 0.00 3 1 0.11 0.10 -0.10 -0.27 -0.27 0.26 0.01 -0.01 0.00 4 1 -0.08 0.08 0.09 -0.18 0.19 0.18 -0.20 0.20 0.21 5 1 -0.19 0.18 -0.19 0.09 -0.08 0.08 -0.20 0.20 -0.21 6 6 0.01 -0.03 -0.02 0.03 0.01 0.04 -0.03 0.03 0.00 7 1 -0.19 0.18 0.19 0.09 -0.08 -0.08 0.20 -0.20 -0.21 8 1 0.11 0.10 0.10 -0.27 -0.27 -0.26 -0.01 0.01 0.00 9 1 -0.08 0.08 -0.09 -0.18 0.19 -0.18 0.20 -0.20 0.21 10 6 -0.01 0.03 -0.04 -0.03 -0.01 -0.02 -0.03 -0.03 0.00 11 1 0.08 0.09 0.08 0.18 0.19 0.19 0.20 0.20 0.21 12 1 -0.19 -0.18 0.18 0.08 0.08 -0.09 0.20 0.20 -0.21 13 1 0.27 -0.27 0.26 0.10 -0.11 0.10 0.00 -0.01 0.00 14 6 -0.01 0.03 0.04 -0.03 -0.01 0.02 0.03 0.03 0.00 15 1 0.08 0.09 -0.08 0.18 0.19 -0.19 -0.20 -0.20 0.21 16 1 -0.19 -0.18 -0.18 0.08 0.08 0.09 -0.20 -0.20 -0.21 17 1 0.27 -0.27 -0.26 0.10 -0.11 -0.10 0.01 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3159.0844 3159.0844 3159.0844 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4948 6.4948 6.4948 IR Inten -- 3.7183 3.7183 3.7183 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.02 -0.03 0.04 -0.04 0.00 -0.02 -0.02 0.04 3 1 -0.18 -0.18 0.17 -0.02 -0.04 0.03 0.23 0.23 -0.22 4 1 -0.04 0.04 0.03 -0.26 0.26 0.26 0.12 -0.12 -0.11 5 1 0.13 -0.12 0.12 -0.23 0.23 -0.24 -0.12 0.11 -0.11 6 6 0.01 0.02 0.03 0.04 -0.04 0.00 0.02 0.02 0.04 7 1 0.12 -0.12 -0.12 -0.23 0.23 0.24 0.13 -0.12 -0.12 8 1 -0.16 -0.16 -0.16 -0.02 -0.04 -0.03 -0.24 -0.24 -0.23 9 1 -0.03 0.03 -0.03 -0.25 0.26 -0.26 -0.12 0.13 -0.12 10 6 0.04 0.04 -0.01 0.02 -0.01 0.03 0.02 -0.02 0.04 11 1 -0.22 -0.22 -0.23 -0.12 -0.13 -0.12 -0.13 -0.13 -0.12 12 1 -0.26 -0.26 0.27 0.04 0.03 -0.03 0.12 0.11 -0.11 13 1 0.04 -0.03 0.04 -0.17 0.17 -0.16 -0.23 0.23 -0.23 14 6 0.04 0.04 0.00 0.02 -0.01 -0.03 -0.02 0.02 0.04 15 1 -0.23 -0.23 0.24 -0.12 -0.13 0.12 0.11 0.12 -0.11 16 1 -0.25 -0.25 -0.26 0.04 0.04 0.03 -0.13 -0.13 -0.13 17 1 0.03 -0.01 -0.02 -0.17 0.17 0.16 0.23 -0.23 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.42031 545.42031 545.42031 X 0.99974 0.00000 0.02282 Y -0.02282 0.00000 0.99974 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) 0.15880 0.15880 0.15880 Rotational constants (GHZ): 3.30890 3.30890 3.30890 Zero-point vibrational energy 401179.8 (Joules/Mol) 95.88426 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.00 281.64 281.64 281.64 320.99 (Kelvin) 320.99 390.01 390.01 390.01 884.10 1088.21 1088.21 1088.21 1185.33 1185.33 1185.33 1400.59 1400.59 1457.99 1457.99 1457.99 1959.54 1959.54 1959.54 1998.62 2092.38 2092.38 2092.38 2103.12 2103.12 2131.14 2131.14 2131.14 4407.40 4407.40 4407.40 4410.45 4541.66 4541.66 4542.37 4542.37 4542.37 4545.21 4545.21 4545.21 Zero-point correction= 0.152801 (Hartree/Particle) Thermal correction to Energy= 0.161293 Thermal correction to Enthalpy= 0.162237 Thermal correction to Gibbs Free Energy= 0.123670 Sum of electronic and zero-point Energies= -500.674229 Sum of electronic and thermal Energies= -500.665737 Sum of electronic and thermal Enthalpies= -500.664793 Sum of electronic and thermal Free Energies= -500.703360 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.213 30.244 81.171 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.435 24.283 20.083 Vibration 1 0.622 1.890 2.535 Vibration 2 0.636 1.846 2.173 Vibration 3 0.636 1.846 2.173 Vibration 4 0.636 1.846 2.173 Vibration 5 0.649 1.806 1.934 Vibration 6 0.649 1.806 1.934 Vibration 7 0.675 1.727 1.589 Vibration 8 0.675 1.727 1.589 Vibration 9 0.675 1.727 1.589 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.130561D-56 -56.884186 -130.980679 Total V=0 0.250832D+14 13.399383 30.853220 Vib (Bot) 0.318090D-68 -68.497450 -157.721207 Vib (Bot) 1 0.125325D+01 0.098036 0.225737 Vib (Bot) 2 0.102028D+01 0.008719 0.020077 Vib (Bot) 3 0.102028D+01 0.008719 0.020077 Vib (Bot) 4 0.102028D+01 0.008719 0.020077 Vib (Bot) 5 0.885446D+00 -0.052838 -0.121664 Vib (Bot) 6 0.885446D+00 -0.052838 -0.121664 Vib (Bot) 7 0.712563D+00 -0.147177 -0.338887 Vib (Bot) 8 0.712563D+00 -0.147177 -0.338887 Vib (Bot) 9 0.712563D+00 -0.147177 -0.338887 Vib (Bot) 10 0.239378D+00 -0.620916 -1.429713 Vib (V=0) 0.611110D+02 1.786120 4.112692 Vib (V=0) 1 0.184931D+01 0.267009 0.614810 Vib (V=0) 2 0.163621D+01 0.213839 0.492382 Vib (V=0) 3 0.163621D+01 0.213839 0.492382 Vib (V=0) 4 0.163621D+01 0.213839 0.492382 Vib (V=0) 5 0.151686D+01 0.180947 0.416646 Vib (V=0) 6 0.151686D+01 0.180947 0.416646 Vib (V=0) 7 0.137049D+01 0.136875 0.315166 Vib (V=0) 8 0.137049D+01 0.136875 0.315166 Vib (V=0) 9 0.137049D+01 0.136875 0.315166 Vib (V=0) 10 0.105435D+01 0.022984 0.052923 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120161D+05 4.079762 9.393999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000004036 0.000004036 0.000004036 3 1 -0.000015989 -0.000015989 0.000019652 4 1 0.000019652 -0.000015989 -0.000015989 5 1 -0.000015989 0.000019652 -0.000015989 6 6 -0.000004036 -0.000004036 0.000004036 7 1 0.000015989 -0.000019652 -0.000015989 8 1 0.000015989 0.000015989 0.000019652 9 1 -0.000019652 0.000015989 -0.000015989 10 6 0.000004036 -0.000004036 -0.000004036 11 1 0.000019652 0.000015989 0.000015989 12 1 -0.000015989 -0.000019652 0.000015989 13 1 -0.000015989 0.000015989 -0.000019652 14 6 -0.000004036 0.000004036 -0.000004036 15 1 -0.000019652 -0.000015989 0.000015989 16 1 0.000015989 0.000019652 0.000015989 17 1 0.000015989 -0.000015989 -0.000019652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019652 RMS 0.000014663 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 --- 0.00099 0.00153 0.00153 0.00153 0.00423 Eigenvalues --- 0.00423 0.00725 0.00725 0.00725 0.03885 Eigenvalues --- 0.03885 0.03885 0.03921 0.05247 0.05247 Eigenvalues --- 0.05247 0.06198 0.06198 0.09891 0.09891 Eigenvalues --- 0.09891 0.10177 0.10177 0.10177 0.11147 Eigenvalues --- 0.11147 0.16004 0.16004 0.16004 0.20349 Eigenvalues --- 0.35782 0.35782 0.35782 0.56683 0.65017 Eigenvalues --- 0.65017 0.65017 0.72703 0.72703 0.72703 Eigenvalues --- 0.83517 0.83517 0.83517 0.86492 0.86492 Angle between quadratic step and forces= 32.10 degrees. ClnCor: largest displacement from symmetrization is 1.32D-11 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.21D-29 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 Y2 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 Z2 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 X3 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 Y3 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 Z3 0.80240 0.00002 0.00000 0.00005 0.00005 0.80245 X4 0.80240 0.00002 0.00000 0.00005 0.00005 0.80245 Y4 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 Z4 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 X5 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 Y5 0.80240 0.00002 0.00000 0.00005 0.00005 0.80245 Z5 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 X6 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 Y6 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 Z6 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 X7 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 Y7 -0.80240 -0.00002 0.00000 -0.00005 -0.00005 -0.80245 Z7 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 X8 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 Y8 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 Z8 0.80240 0.00002 0.00000 0.00005 0.00005 0.80245 X9 -0.80240 -0.00002 0.00000 -0.00005 -0.00005 -0.80245 Y9 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 Z9 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 X10 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 Y10 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 Z10 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 X11 0.80240 0.00002 0.00000 0.00005 0.00005 0.80245 Y11 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 Z11 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 X12 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 Y12 -0.80240 -0.00002 0.00000 -0.00005 -0.00005 -0.80245 Z12 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 X13 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 Y13 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 Z13 -0.80240 -0.00002 0.00000 -0.00005 -0.00005 -0.80245 X14 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 Y14 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 Z14 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 X15 -0.80240 -0.00002 0.00000 -0.00005 -0.00005 -0.80245 Y15 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 Z15 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 X16 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 Y16 0.80240 0.00002 0.00000 0.00005 0.00005 0.80245 Z16 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 X17 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 Y17 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 Z17 -0.80240 -0.00002 0.00000 -0.00005 -0.00005 -0.80245 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.819791D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-031|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| LZ3717|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity integral=grid=ultrafine||[P(CH3)4]+ frequencies||1,1|P,0.,0., 0.|C,1.048705,1.048705,1.048705|H,1.68348,1.68348,0.424611|H,0.424611, 1.68348,1.68348|H,1.68348,0.424611,1.68348|C,-1.048705,-1.048705,1.048 705|H,-1.68348,-0.424611,1.68348|H,-1.68348,-1.68348,0.424611|H,-0.424 611,-1.68348,1.68348|C,1.048705,-1.048705,-1.048705|H,0.424611,-1.6834 8,-1.68348|H,1.68348,-0.424611,-1.68348|H,1.68348,-1.68348,-0.424611|C ,-1.048705,1.048705,-1.048705|H,-0.424611,1.68348,-1.68348|H,-1.68348, 0.424611,-1.68348|H,-1.68348,1.68348,-0.424611||Version=EM64W-G09RevD. 01|State=1-A1|HF=-500.8270304|RMSD=3.377e-009|RMSF=1.466e-005|ZeroPoin t=0.1528013|Thermal=0.1612929|Dipole=0.,0.,0.|DipoleDeriv=1.2528951,0. ,0.,0.,1.2528951,0.,0.,0.,1.2528951,-0.2696525,0.0057199,0.0057199,0.0 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 20:19:17 2019.