Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1332. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr817\Desktop\2ndyearlab\PCH34_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- [P(CH3)4]+ Frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04885 1.04885 1.04885 H 1.68367 1.68367 0.42485 H 0.42485 1.68367 1.68367 H 1.68367 0.42485 1.68367 C -1.04885 -1.04885 1.04885 H -1.68367 -0.42485 1.68367 H -1.68367 -1.68367 0.42485 H -0.42485 -1.68367 1.68367 C -1.04885 1.04885 -1.04885 H -0.42485 1.68367 -1.68367 H -1.68367 0.42485 -1.68367 H -1.68367 1.68367 -0.42485 C 1.04885 -1.04885 -1.04885 H 1.68367 -1.68367 -0.42485 H 0.42485 -1.68367 -1.68367 H 1.68367 -0.42485 -1.68367 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048853 1.048853 1.048853 2 1 0 1.683674 1.683674 0.424847 3 1 0 0.424847 1.683674 1.683674 4 1 0 1.683674 0.424847 1.683674 5 6 0 -1.048853 -1.048853 1.048853 6 1 0 -1.683674 -0.424847 1.683674 7 1 0 -1.683674 -1.683674 0.424847 8 1 0 -0.424847 -1.683674 1.683674 9 6 0 -1.048853 1.048853 -1.048853 10 1 0 -0.424847 1.683674 -1.683674 11 1 0 -1.683674 0.424847 -1.683674 12 1 0 -1.683674 1.683674 -0.424847 13 6 0 1.048853 -1.048853 -1.048853 14 1 0 1.683674 -1.683674 -0.424847 15 1 0 0.424847 -1.683674 -1.683674 16 1 0 1.683674 -0.424847 -1.683674 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093334 0.000000 3 H 1.093334 1.780250 0.000000 4 H 1.093334 1.780250 1.780250 0.000000 5 C 2.966604 3.914434 3.168832 3.168832 0.000000 6 H 3.168832 4.167678 2.981899 3.472897 1.093334 7 H 3.914434 4.762149 4.167678 4.167678 1.093334 8 H 3.168832 4.167678 3.472897 2.981899 1.093334 9 C 2.966604 3.168832 3.168832 3.914434 2.966604 10 H 3.168832 2.981899 3.472897 4.167678 3.914434 11 H 3.914434 4.167678 4.167678 4.762149 3.168832 12 H 3.168832 3.472897 2.981899 4.167678 3.168832 13 C 2.966604 3.168832 3.914434 3.168832 2.966604 14 H 3.168832 3.472897 4.167678 2.981899 3.168832 15 H 3.914434 4.167678 4.762149 4.167678 3.168832 16 H 3.168832 2.981899 4.167678 3.472897 3.914434 17 P 1.816667 2.418680 2.418680 2.418680 1.816667 6 7 8 9 10 6 H 0.000000 7 H 1.780250 0.000000 8 H 1.780250 1.780250 0.000000 9 C 3.168832 3.168832 3.914434 0.000000 10 H 4.167678 4.167678 4.762149 1.093334 0.000000 11 H 3.472897 2.981899 4.167678 1.093334 1.780250 12 H 2.981899 3.472897 4.167678 1.093334 1.780250 13 C 3.914434 3.168832 3.168832 2.966604 3.168832 14 H 4.167678 3.472897 2.981899 3.914434 4.167678 15 H 4.167678 2.981899 3.472897 3.168832 3.472897 16 H 4.762149 4.167678 4.167678 3.168832 2.981899 17 P 2.418680 2.418680 2.418680 1.816667 2.418680 11 12 13 14 15 11 H 0.000000 12 H 1.780250 0.000000 13 C 3.168832 3.914434 0.000000 14 H 4.167678 4.762149 1.093334 0.000000 15 H 2.981899 4.167678 1.093334 1.780250 0.000000 16 H 3.472897 4.167678 1.093334 1.780250 1.780250 17 P 2.418680 2.418680 1.816667 2.418680 2.418680 16 17 16 H 0.000000 17 P 2.418680 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048853 1.048853 1.048853 2 1 0 1.683674 1.683674 0.424847 3 1 0 0.424847 1.683674 1.683674 4 1 0 1.683674 0.424847 1.683674 5 6 0 -1.048853 -1.048853 1.048853 6 1 0 -1.683674 -0.424847 1.683674 7 1 0 -1.683674 -1.683674 0.424847 8 1 0 -0.424847 -1.683674 1.683674 9 6 0 -1.048853 1.048853 -1.048853 10 1 0 -0.424847 1.683674 -1.683674 11 1 0 -1.683674 0.424847 -1.683674 12 1 0 -1.683674 1.683674 -0.424847 13 6 0 1.048853 -1.048853 -1.048853 14 1 0 1.683674 -1.683674 -0.424847 15 1 0 0.424847 -1.683674 -1.683674 16 1 0 1.683674 -0.424847 -1.683674 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079913 3.3079913 3.3079913 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 262.6438298495 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827171592 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10537278D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.19D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.75D-04 4.23D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.96D-06 4.90D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.04D-08 2.68D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.42D-11 1.94D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.53D-13 9.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34286 -10.37615 -10.37615 -10.37615 -10.37615 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99266 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73303 -0.63370 Alpha occ. eigenvalues -- -0.63370 -0.63370 -0.60222 -0.60222 -0.57874 Alpha occ. eigenvalues -- -0.57874 -0.57874 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11015 -0.11015 -0.11015 -0.10152 -0.05117 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03823 -0.03823 -0.03823 Alpha virt. eigenvalues -- 0.00635 0.00635 0.00635 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19719 0.19719 0.19719 0.24757 Alpha virt. eigenvalues -- 0.24757 0.29667 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46744 0.46744 0.46744 0.47398 0.56977 Alpha virt. eigenvalues -- 0.56977 0.57685 0.57685 0.57685 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71606 0.71606 0.71606 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81601 0.81601 0.81601 1.09562 Alpha virt. eigenvalues -- 1.09562 1.09562 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23840 1.30714 1.30714 1.50561 1.50561 Alpha virt. eigenvalues -- 1.50561 1.75088 1.85235 1.85235 1.85235 Alpha virt. eigenvalues -- 1.85333 1.87433 1.87433 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93272 1.93272 1.93272 1.96515 Alpha virt. eigenvalues -- 1.96515 1.96515 2.14671 2.14671 2.14671 Alpha virt. eigenvalues -- 2.19085 2.19085 2.19085 2.19387 2.19387 Alpha virt. eigenvalues -- 2.41971 2.47516 2.47516 2.47516 2.61127 Alpha virt. eigenvalues -- 2.61127 2.65358 2.65358 2.65358 2.67377 Alpha virt. eigenvalues -- 2.67377 2.67377 2.95809 3.00638 3.00638 Alpha virt. eigenvalues -- 3.00638 3.22455 3.22455 3.22455 3.24325 Alpha virt. eigenvalues -- 3.24325 3.25158 3.25158 3.25158 3.34979 Alpha virt. eigenvalues -- 4.26245 4.27335 4.27335 4.27335 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34286 -10.37615 -10.37615 -10.37615 -10.37615 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00134 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00134 9 3PZ 0.00004 0.00027 0.00027 0.00047 0.00134 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 13 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 17 2S -0.00033 0.00082 0.00082 0.00157 0.00047 18 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 19 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 20 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 21 3 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 22 2S -0.00033 0.00157 0.00082 0.00082 0.00047 23 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 24 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 25 3PZ 0.00003 0.00001 0.00009 0.00006 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 27 2S -0.00033 0.00082 0.00157 0.00082 0.00047 28 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 29 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 30 3PZ 0.00003 0.00009 0.00001 0.00006 0.00008 31 5 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 32 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 33 2PX 0.00005 -0.00016 -0.00011 0.00011 0.00011 34 2PY 0.00005 -0.00011 -0.00016 0.00011 0.00011 35 2PZ -0.00005 0.00011 0.00011 -0.00016 -0.00011 36 3S 0.00069 0.00776 0.00776 -0.00776 -0.00964 37 3PX -0.00004 0.00047 0.00027 -0.00027 -0.00134 38 3PY -0.00004 0.00027 0.00047 -0.00027 -0.00134 39 3PZ 0.00004 -0.00027 -0.00027 0.00047 0.00134 40 4XX -0.00004 0.00447 0.00453 -0.00453 -0.00452 41 4YY -0.00004 0.00453 0.00447 -0.00453 -0.00452 42 4ZZ -0.00004 0.00453 0.00453 -0.00447 -0.00452 43 4XY -0.00008 0.00005 0.00005 -0.00008 -0.00012 44 4XZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 45 4YZ 0.00008 -0.00008 -0.00005 0.00005 0.00012 46 6 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 47 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 48 3PX -0.00003 0.00006 0.00001 -0.00009 -0.00008 49 3PY 0.00001 -0.00007 -0.00010 0.00007 0.00009 50 3PZ 0.00003 -0.00009 -0.00001 0.00006 0.00008 51 7 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 52 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 53 3PX -0.00003 0.00006 0.00009 -0.00001 -0.00008 54 3PY -0.00003 0.00009 0.00006 -0.00001 -0.00008 55 3PZ -0.00001 0.00007 0.00007 -0.00010 -0.00009 56 8 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 57 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 58 3PX 0.00001 -0.00010 -0.00007 0.00007 0.00009 59 3PY -0.00003 0.00001 0.00006 -0.00009 -0.00008 60 3PZ 0.00003 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0.34142 38 3PY 0.34142 39 3PZ 0.34142 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51536 47 2S 0.27859 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51536 52 2S 0.27859 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51536 57 2S 0.27859 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68071 63 2PX 0.71149 64 2PY 0.71149 65 2PZ 0.71149 66 3S 0.69089 67 3PX 0.34142 68 3PY 0.34142 69 3PZ 0.34142 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51536 77 2S 0.27859 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51536 82 2S 0.27859 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51536 87 2S 0.27859 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68071 93 2PX 0.71149 94 2PY 0.71149 95 2PZ 0.71149 96 3S 0.69089 97 3PX 0.34142 98 3PY 0.34142 99 3PZ 0.34142 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51536 107 2S 0.27859 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51536 112 2S 0.27859 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51536 117 2S 0.27859 118 3PX 0.00442 119 3PY 0.00399 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21043 127 3PX 0.79622 128 3PY 0.79622 129 3PZ 0.79622 130 4S 0.15007 131 4PX 0.13224 132 4PY 0.13224 133 4PZ 0.13224 134 5XX 0.00066 135 5YY 0.00066 136 5ZZ 0.00066 137 5XY 0.05760 138 5XZ 0.05760 139 5YZ 0.05760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135568 0.377502 0.377502 0.377502 -0.032233 -0.001793 2 H 0.377502 0.484086 -0.016369 -0.016369 0.001666 0.000006 3 H 0.377502 -0.016369 0.484086 -0.016369 -0.001793 0.000785 4 H 0.377502 -0.016369 -0.016369 0.484086 -0.001793 -0.000137 5 C -0.032233 0.001666 -0.001793 -0.001793 5.135568 0.377502 6 H -0.001793 0.000006 0.000785 -0.000137 0.377502 0.484086 7 H 0.001666 -0.000029 0.000006 0.000006 0.377502 -0.016369 8 H -0.001793 0.000006 -0.000137 0.000785 0.377502 -0.016369 9 C -0.032233 -0.001793 -0.001793 0.001666 -0.032233 -0.001793 10 H -0.001793 0.000785 -0.000137 0.000006 0.001666 0.000006 11 H 0.001666 0.000006 0.000006 -0.000029 -0.001793 -0.000137 12 H -0.001793 -0.000137 0.000785 0.000006 -0.001793 0.000785 13 C -0.032233 -0.001793 0.001666 -0.001793 -0.032233 0.001666 14 H -0.001793 -0.000137 0.000006 0.000785 -0.001793 0.000006 15 H 0.001666 0.000006 -0.000029 0.000006 -0.001793 0.000006 16 H -0.001793 0.000785 0.000006 -0.000137 0.001666 -0.000029 17 P 0.345207 -0.021447 -0.021447 -0.021447 0.345207 -0.021447 7 8 9 10 11 12 1 C 0.001666 -0.001793 -0.032233 -0.001793 0.001666 -0.001793 2 H -0.000029 0.000006 -0.001793 0.000785 0.000006 -0.000137 3 H 0.000006 -0.000137 -0.001793 -0.000137 0.000006 0.000785 4 H 0.000006 0.000785 0.001666 0.000006 -0.000029 0.000006 5 C 0.377502 0.377502 -0.032233 0.001666 -0.001793 -0.001793 6 H -0.016369 -0.016369 -0.001793 0.000006 -0.000137 0.000785 7 H 0.484086 -0.016369 -0.001793 0.000006 0.000785 -0.000137 8 H -0.016369 0.484086 0.001666 -0.000029 0.000006 0.000006 9 C -0.001793 0.001666 5.135568 0.377502 0.377502 0.377502 10 H 0.000006 -0.000029 0.377502 0.484086 -0.016369 -0.016369 11 H 0.000785 0.000006 0.377502 -0.016369 0.484086 -0.016369 12 H -0.000137 0.000006 0.377502 -0.016369 -0.016369 0.484086 13 C -0.001793 -0.001793 -0.032233 -0.001793 -0.001793 0.001666 14 H -0.000137 0.000785 0.001666 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001793 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001793 0.000785 -0.000137 0.000006 17 P -0.021447 -0.021447 0.345207 -0.021447 -0.021447 -0.021447 13 14 15 16 17 1 C -0.032233 -0.001793 0.001666 -0.001793 0.345207 2 H -0.001793 -0.000137 0.000006 0.000785 -0.021447 3 H 0.001666 0.000006 -0.000029 0.000006 -0.021447 4 H -0.001793 0.000785 0.000006 -0.000137 -0.021447 5 C -0.032233 -0.001793 -0.001793 0.001666 0.345207 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021447 7 H -0.001793 -0.000137 0.000785 0.000006 -0.021447 8 H -0.001793 0.000785 -0.000137 0.000006 -0.021447 9 C -0.032233 0.001666 -0.001793 -0.001793 0.345207 10 H -0.001793 0.000006 -0.000137 0.000785 -0.021447 11 H -0.001793 0.000006 0.000785 -0.000137 -0.021447 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021447 13 C 5.135568 0.377502 0.377502 0.377502 0.345207 14 H 0.377502 0.484086 -0.016369 -0.016369 -0.021447 15 H 0.377502 -0.016369 0.484086 -0.016369 -0.021447 16 H 0.377502 -0.016369 -0.016369 0.484086 -0.021447 17 P 0.345207 -0.021447 -0.021447 -0.021447 13.151982 Mulliken charges: 1 1 C -0.510824 2 H 0.193229 3 H 0.193229 4 H 0.193229 5 C -0.510824 6 H 0.193229 7 H 0.193229 8 H 0.193229 9 C -0.510824 10 H 0.193229 11 H 0.193229 12 H 0.193229 13 C -0.510824 14 H 0.193229 15 H 0.193229 16 H 0.193229 17 P 0.724553 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068862 5 C 0.068862 9 C 0.068862 13 C 0.068862 17 P 0.724553 APT charges: 1 1 C -0.269689 2 H 0.068681 3 H 0.068681 4 H 0.068681 5 C -0.269689 6 H 0.068681 7 H 0.068681 8 H 0.068681 9 C -0.269689 10 H 0.068681 11 H 0.068681 12 H 0.068681 13 C -0.269689 14 H 0.068681 15 H 0.068681 16 H 0.068681 17 P 1.254586 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063647 5 C -0.063647 9 C -0.063647 13 C -0.063647 17 P 1.254586 Electronic spatial extent (au): = 603.2669 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= -31.2611 YY= -31.2611 ZZ= -31.2611 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= 1.9932 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9075 YYYY= -246.9075 ZZZZ= -246.9075 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4075 XXZZ= -74.4075 YYZZ= -74.4075 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626438298495D+02 E-N=-1.693503668398D+03 KE= 4.978517965481D+02 Symmetry A KE= 2.853335619245D+02 Symmetry B1 KE= 7.083941154120D+01 Symmetry B2 KE= 7.083941154120D+01 Symmetry B3 KE= 7.083941154120D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342860 106.043711 2 (T2)--O -10.376151 15.881651 3 (T2)--O -10.376151 15.881651 4 (T2)--O -10.376151 15.881651 5 (A1)--O -10.376146 15.882460 6 (A1)--O -6.808262 15.682472 7 (T2)--O -4.969806 14.704891 8 (T2)--O -4.969806 14.704891 9 (T2)--O -4.969806 14.704891 10 (A1)--O -0.992662 1.499228 11 (T2)--O -0.890812 1.374064 12 (T2)--O -0.890812 1.374064 13 (T2)--O -0.890812 1.374064 14 (A1)--O -0.733027 1.627645 15 (T2)--O -0.633703 1.029729 16 (T2)--O -0.633703 1.029729 17 (T2)--O -0.633703 1.029729 18 (E)--O -0.602220 0.965633 19 (E)--O -0.602220 0.965633 20 (T1)--O -0.578735 1.048089 21 (T1)--O -0.578735 1.048089 22 (T1)--O -0.578735 1.048089 23 (T2)--O -0.539272 1.381283 24 (T2)--O -0.539272 1.381283 25 (T2)--O -0.539272 1.381283 26 (T2)--V -0.110152 1.504346 27 (T2)--V -0.110152 1.504346 28 (T2)--V -0.110152 1.504346 29 (A1)--V -0.101519 0.893342 30 (A1)--V -0.051167 2.726061 31 (E)--V -0.041305 0.829246 32 (E)--V -0.041305 0.829246 33 (T2)--V -0.038227 0.862954 34 (T2)--V -0.038227 0.862954 35 (T2)--V -0.038227 0.862954 36 (T2)--V 0.006349 1.143247 37 (T2)--V 0.006349 1.143247 38 (T2)--V 0.006349 1.143247 39 (T1)--V 0.025553 1.012218 40 (T1)--V 0.025553 1.012218 41 (T1)--V 0.025553 1.012218 42 (T2)--V 0.197188 1.952577 43 (T2)--V 0.197188 1.952577 44 (T2)--V 0.197188 1.952577 45 (E)--V 0.247570 1.735141 46 (E)--V 0.247570 1.735141 47 (A1)--V 0.296671 1.650276 48 (T2)--V 0.435790 1.925170 49 (T2)--V 0.435790 1.925170 50 (T2)--V 0.435790 1.925170 51 (T2)--V 0.467443 1.878328 52 (T2)--V 0.467443 1.878328 53 (T2)--V 0.467443 1.878328 54 (A1)--V 0.473976 1.859374 55 (E)--V 0.569765 1.891051 56 (E)--V 0.569765 1.891051 57 (T1)--V 0.576847 1.779329 58 (T1)--V 0.576847 1.779329 59 (T1)--V 0.576847 1.779329 60 (T2)--V 0.685460 2.264893 61 (T2)--V 0.685460 2.264893 62 (T2)--V 0.685460 2.264893 63 (T1)--V 0.697383 2.477583 64 (T1)--V 0.697383 2.477583 65 (T1)--V 0.697383 2.477583 66 (A1)--V 0.711072 2.552020 67 (T2)--V 0.716062 2.657659 68 (T2)--V 0.716062 2.657659 69 (T2)--V 0.716062 2.657659 70 (E)--V 0.741026 2.421994 71 (E)--V 0.741026 2.421994 72 (T2)--V 0.816010 2.752151 73 (T2)--V 0.816010 2.752151 74 (T2)--V 0.816010 2.752151 75 (T2)--V 1.095618 2.254480 76 (T2)--V 1.095618 2.254480 77 (T2)--V 1.095618 2.254480 78 (T1)--V 1.228240 2.454465 79 (T1)--V 1.228240 2.454465 80 (T1)--V 1.228240 2.454465 81 (A1)--V 1.238400 2.315013 82 (E)--V 1.307138 2.553847 83 (E)--V 1.307138 2.553847 84 (T2)--V 1.505613 2.729098 85 (T2)--V 1.505613 2.729098 86 (T2)--V 1.505613 2.729098 87 (A1)--V 1.750881 3.727804 88 (T1)--V 1.852351 2.841536 89 (T1)--V 1.852351 2.841536 90 (T1)--V 1.852351 2.841536 91 (A2)--V 1.853329 2.835617 92 (E)--V 1.874330 3.113429 93 (E)--V 1.874330 3.113429 94 (T2)--V 1.880102 3.197310 95 (T2)--V 1.880102 3.197310 96 (T2)--V 1.880102 3.197310 97 (T1)--V 1.932717 3.277257 98 (T1)--V 1.932717 3.277257 99 (T1)--V 1.932717 3.277257 100 (T2)--V 1.965148 3.591037 101 (T2)--V 1.965148 3.591037 102 (T2)--V 1.965148 3.591037 103 (T1)--V 2.146711 3.208377 104 (T1)--V 2.146711 3.208377 105 (T1)--V 2.146711 3.208377 106 (T2)--V 2.190852 3.327615 107 (T2)--V 2.190852 3.327615 108 (T2)--V 2.190852 3.327615 109 (E)--V 2.193871 3.378857 110 (E)--V 2.193871 3.378857 111 (A1)--V 2.419712 3.507111 112 (T2)--V 2.475165 3.540521 113 (T2)--V 2.475165 3.540521 114 (T2)--V 2.475165 3.540521 115 (E)--V 2.611271 3.783811 116 (E)--V 2.611271 3.783811 117 (T1)--V 2.653579 3.780512 118 (T1)--V 2.653579 3.780512 119 (T1)--V 2.653579 3.780512 120 (T2)--V 2.673772 3.825216 121 (T2)--V 2.673772 3.825216 122 (T2)--V 2.673772 3.825216 123 (A1)--V 2.958092 5.191338 124 (T2)--V 3.006377 4.925570 125 (T2)--V 3.006377 4.925570 126 (T2)--V 3.006377 4.925570 127 (T2)--V 3.224549 5.073042 128 (T2)--V 3.224549 5.073042 129 (T2)--V 3.224549 5.073042 130 (E)--V 3.243248 5.075906 131 (E)--V 3.243248 5.075906 132 (T1)--V 3.251579 5.055055 133 (T1)--V 3.251579 5.055055 134 (T1)--V 3.251579 5.055055 135 (A1)--V 3.349787 10.516115 136 (A1)--V 4.262447 9.986854 137 (T2)--V 4.273345 10.004923 138 (T2)--V 4.273345 10.004923 139 (T2)--V 4.273345 10.004923 Total kinetic energy from orbitals= 4.978517965481D+02 Exact polarizability: 60.540 0.000 60.540 0.000 0.000 60.540 Approx polarizability: 83.318 0.000 83.318 0.000 0.000 83.318 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [P(CH3)4]+ Frequency Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25532 2 C 1 S Val( 2S) 1.20603 -0.52901 3 C 1 S Ryd( 3S) 0.00141 1.00829 4 C 1 S Ryd( 4S) 0.00001 4.10815 5 C 1 px Val( 2p) 1.28194 -0.31704 6 C 1 px Ryd( 3p) 0.00146 0.48999 7 C 1 py Val( 2p) 1.28194 -0.31704 8 C 1 py Ryd( 3p) 0.00146 0.48999 9 C 1 pz Val( 2p) 1.28194 -0.31704 10 C 1 pz Ryd( 3p) 0.00146 0.48999 11 C 1 dxy Ryd( 3d) 0.00094 2.23928 12 C 1 dxz Ryd( 3d) 0.00094 2.23928 13 C 1 dyz Ryd( 3d) 0.00094 2.23928 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75458 15 C 1 dz2 Ryd( 3d) 0.00010 1.75458 16 H 2 S Val( 1S) 0.70112 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49627 18 H 2 px Ryd( 2p) 0.00017 2.37133 19 H 2 py Ryd( 2p) 0.00017 2.37133 20 H 2 pz Ryd( 2p) 0.00014 2.35302 21 H 3 S Val( 1S) 0.70112 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49627 23 H 3 px Ryd( 2p) 0.00014 2.35302 24 H 3 py Ryd( 2p) 0.00017 2.37133 25 H 3 pz Ryd( 2p) 0.00017 2.37133 26 H 4 S Val( 1S) 0.70112 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49627 28 H 4 px Ryd( 2p) 0.00017 2.37133 29 H 4 py Ryd( 2p) 0.00014 2.35302 30 H 4 pz Ryd( 2p) 0.00017 2.37133 31 C 5 S Cor( 1S) 1.99942 -10.25532 32 C 5 S Val( 2S) 1.20603 -0.52901 33 C 5 S Ryd( 3S) 0.00141 1.00829 34 C 5 S Ryd( 4S) 0.00001 4.10815 35 C 5 px Val( 2p) 1.28194 -0.31704 36 C 5 px Ryd( 3p) 0.00146 0.48999 37 C 5 py Val( 2p) 1.28194 -0.31704 38 C 5 py Ryd( 3p) 0.00146 0.48999 39 C 5 pz Val( 2p) 1.28194 -0.31704 40 C 5 pz Ryd( 3p) 0.00146 0.48999 41 C 5 dxy Ryd( 3d) 0.00094 2.23928 42 C 5 dxz Ryd( 3d) 0.00094 2.23928 43 C 5 dyz Ryd( 3d) 0.00094 2.23928 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75458 45 C 5 dz2 Ryd( 3d) 0.00010 1.75458 46 H 6 S Val( 1S) 0.70112 -0.07624 47 H 6 S Ryd( 2S) 0.00056 0.49627 48 H 6 px Ryd( 2p) 0.00017 2.37133 49 H 6 py Ryd( 2p) 0.00014 2.35302 50 H 6 pz Ryd( 2p) 0.00017 2.37133 51 H 7 S Val( 1S) 0.70112 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49627 53 H 7 px Ryd( 2p) 0.00017 2.37133 54 H 7 py Ryd( 2p) 0.00017 2.37133 55 H 7 pz Ryd( 2p) 0.00014 2.35302 56 H 8 S Val( 1S) 0.70112 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49627 58 H 8 px Ryd( 2p) 0.00014 2.35302 59 H 8 py Ryd( 2p) 0.00017 2.37133 60 H 8 pz Ryd( 2p) 0.00017 2.37133 61 C 9 S Cor( 1S) 1.99942 -10.25532 62 C 9 S Val( 2S) 1.20603 -0.52901 63 C 9 S Ryd( 3S) 0.00141 1.00829 64 C 9 S Ryd( 4S) 0.00001 4.10815 65 C 9 px Val( 2p) 1.28194 -0.31704 66 C 9 px Ryd( 3p) 0.00146 0.48999 67 C 9 py Val( 2p) 1.28194 -0.31704 68 C 9 py Ryd( 3p) 0.00146 0.48999 69 C 9 pz Val( 2p) 1.28194 -0.31704 70 C 9 pz Ryd( 3p) 0.00146 0.48999 71 C 9 dxy Ryd( 3d) 0.00094 2.23928 72 C 9 dxz Ryd( 3d) 0.00094 2.23928 73 C 9 dyz Ryd( 3d) 0.00094 2.23928 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75458 75 C 9 dz2 Ryd( 3d) 0.00010 1.75458 76 H 10 S Val( 1S) 0.70112 -0.07624 77 H 10 S Ryd( 2S) 0.00056 0.49627 78 H 10 px Ryd( 2p) 0.00014 2.35302 79 H 10 py Ryd( 2p) 0.00017 2.37133 80 H 10 pz Ryd( 2p) 0.00017 2.37133 81 H 11 S Val( 1S) 0.70112 -0.07624 82 H 11 S Ryd( 2S) 0.00056 0.49627 83 H 11 px Ryd( 2p) 0.00017 2.37133 84 H 11 py Ryd( 2p) 0.00014 2.35302 85 H 11 pz Ryd( 2p) 0.00017 2.37133 86 H 12 S Val( 1S) 0.70112 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49627 88 H 12 px Ryd( 2p) 0.00017 2.37133 89 H 12 py Ryd( 2p) 0.00017 2.37133 90 H 12 pz Ryd( 2p) 0.00014 2.35302 91 C 13 S Cor( 1S) 1.99942 -10.25532 92 C 13 S Val( 2S) 1.20603 -0.52901 93 C 13 S Ryd( 3S) 0.00141 1.00829 94 C 13 S Ryd( 4S) 0.00001 4.10815 95 C 13 px Val( 2p) 1.28194 -0.31704 96 C 13 px Ryd( 3p) 0.00146 0.48999 97 C 13 py Val( 2p) 1.28194 -0.31704 98 C 13 py Ryd( 3p) 0.00146 0.48999 99 C 13 pz Val( 2p) 1.28194 -0.31704 100 C 13 pz Ryd( 3p) 0.00146 0.48999 101 C 13 dxy Ryd( 3d) 0.00094 2.23928 102 C 13 dxz Ryd( 3d) 0.00094 2.23928 103 C 13 dyz Ryd( 3d) 0.00094 2.23928 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75458 105 C 13 dz2 Ryd( 3d) 0.00010 1.75458 106 H 14 S Val( 1S) 0.70112 -0.07624 107 H 14 S Ryd( 2S) 0.00056 0.49627 108 H 14 px Ryd( 2p) 0.00017 2.37133 109 H 14 py Ryd( 2p) 0.00017 2.37133 110 H 14 pz Ryd( 2p) 0.00014 2.35302 111 H 15 S Val( 1S) 0.70112 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49627 113 H 15 px Ryd( 2p) 0.00014 2.35302 114 H 15 py Ryd( 2p) 0.00017 2.37133 115 H 15 pz Ryd( 2p) 0.00017 2.37133 116 H 16 S Val( 1S) 0.70112 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49627 118 H 16 px Ryd( 2p) 0.00017 2.37133 119 H 16 py Ryd( 2p) 0.00014 2.35302 120 H 16 pz Ryd( 2p) 0.00017 2.37133 121 P 17 S Cor( 1S) 2.00000 -76.49192 122 P 17 S Cor( 2S) 1.99865 -7.46634 123 P 17 S Val( 3S) 1.03718 -0.56902 124 P 17 S Ryd( 4S) 0.00204 0.50107 125 P 17 S Ryd( 5S) 0.00000 3.25249 126 P 17 px Cor( 2p) 1.99983 -4.96019 127 P 17 px Val( 3p) 0.75057 -0.24756 128 P 17 px Ryd( 4p) 0.00056 0.22886 129 P 17 py Cor( 2p) 1.99983 -4.96019 130 P 17 py Val( 3p) 0.75057 -0.24756 131 P 17 py Ryd( 4p) 0.00056 0.22886 132 P 17 pz Cor( 2p) 1.99983 -4.96019 133 P 17 pz Val( 3p) 0.75057 -0.24756 134 P 17 pz Ryd( 4p) 0.00056 0.22886 135 P 17 dxy Ryd( 3d) 0.01132 0.87815 136 P 17 dxz Ryd( 3d) 0.01132 0.87815 137 P 17 dyz Ryd( 3d) 0.01132 0.87815 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65123 139 P 17 dz2 Ryd( 3d) 0.00448 0.65123 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06008 1.99942 5.05184 0.00882 7.06008 H 2 0.29783 0.00000 0.70112 0.00104 0.70217 H 3 0.29783 0.00000 0.70112 0.00104 0.70217 H 4 0.29783 0.00000 0.70112 0.00104 0.70217 C 5 -1.06008 1.99942 5.05184 0.00882 7.06008 H 6 0.29783 0.00000 0.70112 0.00104 0.70217 H 7 0.29783 0.00000 0.70112 0.00104 0.70217 H 8 0.29783 0.00000 0.70112 0.00104 0.70217 C 9 -1.06008 1.99942 5.05184 0.00882 7.06008 H 10 0.29783 0.00000 0.70112 0.00104 0.70217 H 11 0.29783 0.00000 0.70112 0.00104 0.70217 H 12 0.29783 0.00000 0.70112 0.00104 0.70217 C 13 -1.06008 1.99942 5.05184 0.00882 7.06008 H 14 0.29783 0.00000 0.70112 0.00104 0.70217 H 15 0.29783 0.00000 0.70112 0.00104 0.70217 H 16 0.29783 0.00000 0.70112 0.00104 0.70217 P 17 1.66632 9.99814 3.28890 0.04665 13.33368 ======================================================================= * Total * 1.00000 17.99581 31.90974 0.09445 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90974 ( 99.7179% of 32) Natural Minimal Basis 49.90555 ( 99.8111% of 50) Natural Rydberg Basis 0.09445 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72329 0.27671 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72749 ( 99.148% of 32) ================== ============================ Total Lewis 49.72329 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22643 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27671 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.56%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98386) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.56%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98386) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98386) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.56%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0100 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. (1.98386) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 -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. (1.98030) BD ( 1) C 13 - P 17 ( 59.56%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 0.0106 0.3467 0.0106 0.3467 0.0960 0.0960 0.0960 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1435 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 -0.1047 0.0022 -0.1435 29. (0.00016) RY*( 4) C 1 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 0.2581 0.2581 0.2581 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.80( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 -0.0988 -0.1668 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.94( 95.44%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1668 -0.0988 -0.0988 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.94( 95.44%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 -0.1668 -0.0988 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.94( 95.44%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 -0.0106 -0.3467 0.0106 0.3467 0.0960 -0.0960 -0.0960 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1435 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 0.1047 0.0022 -0.1435 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 0.2581 -0.2581 -0.2581 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.80( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 0.1668 -0.0988 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.94( 95.44%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 0.0988 -0.1668 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.94( 95.44%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.1668 0.0988 -0.0988 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.94( 95.44%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 0.0106 0.3467 -0.0106 -0.3467 -0.0960 0.0960 -0.0960 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1435 0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 -0.1047 -0.0022 0.1435 73. (0.00016) RY*( 4) C 9 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -0.2581 0.2581 -0.2581 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.80( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.1668 -0.0988 0.0988 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.94( 95.44%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 -0.1668 0.0988 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.94( 95.44%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 -0.0988 0.1668 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.94( 95.44%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 -0.0106 -0.3467 -0.0106 -0.3467 -0.0960 -0.0960 0.0960 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1435 -0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 0.1047 -0.0022 0.1435 95. (0.00016) RY*( 4) C 13 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -0.2581 -0.2581 0.2581 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.80( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 0.0988 0.1668 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.94( 95.44%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1668 0.0988 0.0988 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.94( 95.44%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 0.1668 0.0988 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.94( 95.44%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.29( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.29( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.29( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.1215 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0100 -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 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 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. (0.04344) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 124.8 45.0 123.8 45.0 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 134.5 54.0 133.4 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 315.5 54.0 316.6 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.5 126.0 226.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.5 126.0 43.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69145 131(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69145 139(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69145 135(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78603 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69145 139(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69145 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69145 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78603 127(g),135(g),139(g),124(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69145 131(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69145 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78603 127(g),131(g),139(g),126(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69145 135(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69145 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69145 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78603 127(g),131(g),135(g),125(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25531 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25531 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25531 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25531 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49191 22. CR ( 2) P 17 1.99865 -7.46609 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96019 25. CR ( 5) P 17 1.99983 -4.96019 26. RY*( 1) C 1 0.00114 0.96552 27. RY*( 2) C 1 0.00094 0.65370 28. RY*( 3) C 1 0.00094 0.65370 29. RY*( 4) C 1 0.00016 0.83850 30. RY*( 5) C 1 0.00001 4.05529 31. RY*( 6) C 1 0.00001 2.03296 32. RY*( 7) C 1 0.00001 2.04844 33. RY*( 8) C 1 0.00001 2.05962 34. RY*( 9) C 1 0.00001 1.74772 35. RY*( 10) C 1 0.00001 1.74768 36. RY*( 1) H 2 0.00059 0.56837 37. RY*( 2) H 2 0.00007 2.06290 38. RY*( 3) H 2 0.00005 2.14036 39. RY*( 4) H 2 0.00000 2.81559 40. RY*( 1) H 3 0.00059 0.56837 41. RY*( 2) H 3 0.00007 2.06290 42. RY*( 3) H 3 0.00005 2.14036 43. RY*( 4) H 3 0.00000 2.81559 44. RY*( 1) H 4 0.00059 0.56837 45. RY*( 2) H 4 0.00007 2.06290 46. RY*( 3) H 4 0.00005 2.14036 47. RY*( 4) H 4 0.00000 2.81559 48. RY*( 1) C 5 0.00114 0.96552 49. RY*( 2) C 5 0.00094 0.65370 50. RY*( 3) C 5 0.00094 0.65370 51. RY*( 4) C 5 0.00016 0.83850 52. RY*( 5) C 5 0.00001 4.05529 53. RY*( 6) C 5 0.00001 2.03296 54. RY*( 7) C 5 0.00001 2.04844 55. RY*( 8) C 5 0.00001 2.05962 56. RY*( 9) C 5 0.00001 1.74772 57. RY*( 10) C 5 0.00001 1.74768 58. RY*( 1) H 6 0.00059 0.56837 59. RY*( 2) H 6 0.00007 2.06290 60. RY*( 3) H 6 0.00005 2.14036 61. RY*( 4) H 6 0.00000 2.81559 62. RY*( 1) H 7 0.00059 0.56837 63. RY*( 2) H 7 0.00007 2.06290 64. RY*( 3) H 7 0.00005 2.14036 65. RY*( 4) H 7 0.00000 2.81559 66. RY*( 1) H 8 0.00059 0.56837 67. RY*( 2) H 8 0.00007 2.06290 68. RY*( 3) H 8 0.00005 2.14036 69. RY*( 4) H 8 0.00000 2.81559 70. RY*( 1) C 9 0.00114 0.96552 71. RY*( 2) C 9 0.00094 0.65370 72. RY*( 3) C 9 0.00094 0.65370 73. RY*( 4) C 9 0.00016 0.83850 74. RY*( 5) C 9 0.00001 4.05529 75. RY*( 6) C 9 0.00001 2.03296 76. RY*( 7) C 9 0.00001 2.04844 77. RY*( 8) C 9 0.00001 2.05962 78. RY*( 9) C 9 0.00001 1.74772 79. RY*( 10) C 9 0.00001 1.74768 80. RY*( 1) H 10 0.00059 0.56837 81. RY*( 2) H 10 0.00007 2.06290 82. RY*( 3) H 10 0.00005 2.14036 83. RY*( 4) H 10 0.00000 2.81559 84. RY*( 1) H 11 0.00059 0.56837 85. RY*( 2) H 11 0.00007 2.06290 86. RY*( 3) H 11 0.00005 2.14036 87. RY*( 4) H 11 0.00000 2.81559 88. RY*( 1) H 12 0.00059 0.56837 89. RY*( 2) H 12 0.00007 2.06290 90. RY*( 3) H 12 0.00005 2.14036 91. RY*( 4) H 12 0.00000 2.81559 92. RY*( 1) C 13 0.00114 0.96552 93. RY*( 2) C 13 0.00094 0.65370 94. RY*( 3) C 13 0.00094 0.65370 95. RY*( 4) C 13 0.00016 0.83850 96. RY*( 5) C 13 0.00001 4.05529 97. RY*( 6) C 13 0.00001 2.03296 98. RY*( 7) C 13 0.00001 2.04844 99. RY*( 8) C 13 0.00001 2.05962 100. RY*( 9) C 13 0.00001 1.74772 101. RY*( 10) C 13 0.00001 1.74768 102. RY*( 1) H 14 0.00059 0.56837 103. RY*( 2) H 14 0.00007 2.06290 104. RY*( 3) H 14 0.00005 2.14036 105. RY*( 4) H 14 0.00000 2.81559 106. RY*( 1) H 15 0.00059 0.56837 107. RY*( 2) H 15 0.00007 2.06290 108. RY*( 3) H 15 0.00005 2.14036 109. RY*( 4) H 15 0.00000 2.81559 110. RY*( 1) H 16 0.00059 0.56837 111. RY*( 2) H 16 0.00007 2.06290 112. RY*( 3) H 16 0.00005 2.14036 113. RY*( 4) H 16 0.00000 2.81559 114. RY*( 1) P 17 0.00546 0.85484 115. RY*( 2) P 17 0.00546 0.85484 116. RY*( 3) P 17 0.00546 0.85484 117. RY*( 4) P 17 0.00448 0.65123 118. RY*( 5) P 17 0.00448 0.65123 119. RY*( 6) P 17 0.00204 0.50080 120. RY*( 7) P 17 0.00048 0.22987 121. RY*( 8) P 17 0.00048 0.22987 122. RY*( 9) P 17 0.00048 0.22987 123. RY*( 10) P 17 0.00000 3.25249 124. BD*( 1) C 1 - H 2 0.00439 0.27758 125. BD*( 1) C 1 - H 3 0.00439 0.27758 126. BD*( 1) C 1 - H 4 0.00439 0.27758 127. BD*( 1) C 1 - P 17 0.04344 0.03206 128. BD*( 1) C 5 - H 6 0.00439 0.27758 129. BD*( 1) C 5 - H 7 0.00439 0.27758 130. BD*( 1) C 5 - H 8 0.00439 0.27758 131. BD*( 1) C 5 - P 17 0.04344 0.03206 132. BD*( 1) C 9 - H 10 0.00439 0.27758 133. BD*( 1) C 9 - H 11 0.00439 0.27758 134. BD*( 1) C 9 - H 12 0.00439 0.27758 135. BD*( 1) C 9 - P 17 0.04344 0.03206 136. BD*( 1) C 13 - H 14 0.00439 0.27758 137. BD*( 1) C 13 - H 15 0.00439 0.27758 138. BD*( 1) C 13 - H 16 0.00439 0.27758 139. BD*( 1) C 13 - P 17 0.04344 0.03206 ------------------------------- Total Lewis 49.72329 ( 99.4466%) Valence non-Lewis 0.22643 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0013 0.0015 0.0027 51.2698 51.2698 51.2698 Low frequencies --- 186.5950 211.3905 211.3905 Diagonal vibrational polarizability: 3.5423169 3.5423169 3.5423170 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 186.5950 211.3302 211.3302 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0207 0.0270 0.0270 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.02 2 1 -0.20 0.20 0.00 -0.30 0.30 0.00 0.00 0.00 0.04 3 1 0.00 -0.20 0.20 -0.02 -0.28 0.28 -0.02 -0.02 0.02 4 1 0.20 0.00 -0.20 0.28 0.02 -0.28 -0.02 -0.02 0.02 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.02 6 1 -0.20 0.00 -0.20 0.28 0.02 0.28 -0.02 -0.02 -0.02 7 1 0.20 -0.20 0.00 -0.30 0.30 0.00 0.00 -0.01 -0.04 8 1 0.00 0.20 0.20 -0.02 -0.28 -0.28 -0.02 -0.01 -0.02 9 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 10 1 0.00 -0.20 -0.20 0.02 -0.02 -0.02 0.02 -0.28 -0.28 11 1 -0.20 0.00 0.20 0.02 -0.02 -0.02 -0.28 0.02 0.28 12 1 0.20 0.20 0.00 0.00 0.00 -0.04 0.30 0.30 0.00 13 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 14 1 -0.20 -0.20 0.00 0.01 0.00 0.04 0.30 0.30 0.00 15 1 0.00 0.20 -0.20 0.02 -0.02 0.03 0.02 -0.28 0.28 16 1 0.20 0.00 0.20 0.01 -0.02 0.01 -0.28 0.02 -0.28 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 211.3302 226.8231 226.8231 Red. masses -- 1.0255 2.3531 2.3531 Frc consts -- 0.0270 0.0713 0.0713 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 2 1 0.18 -0.18 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 3 1 -0.03 0.21 -0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 4 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 -0.09 0.25 0.09 5 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 6 1 0.22 -0.03 0.21 0.15 0.15 0.15 0.09 -0.25 0.09 7 1 -0.19 0.19 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 8 1 0.03 -0.22 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 9 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 10 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 11 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 0.09 0.25 -0.09 12 1 0.19 0.19 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 13 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 14 1 -0.18 -0.18 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 15 1 0.03 0.21 -0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 16 1 0.21 0.03 0.21 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 269.9876 269.9876 269.9876 Red. masses -- 2.4732 2.4732 2.4732 Frc consts -- 0.1062 0.1062 0.1062 IR Inten -- 1.7985 1.7985 1.7985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.05 -0.03 -0.03 -0.14 -0.11 0.11 0.00 2 1 -0.01 -0.01 0.24 -0.10 -0.09 -0.28 -0.18 0.19 0.01 3 1 -0.19 -0.20 0.06 0.03 0.05 -0.15 -0.32 0.04 -0.13 4 1 -0.20 -0.19 0.06 0.05 0.06 -0.14 -0.05 0.31 0.14 5 6 0.10 0.10 0.06 -0.04 -0.03 0.14 -0.10 0.11 0.00 6 1 0.20 0.19 0.06 0.03 0.04 0.14 -0.05 0.31 -0.14 7 1 0.00 0.00 0.26 -0.10 -0.09 0.27 -0.18 0.19 -0.01 8 1 0.20 0.20 0.06 0.02 0.04 0.15 -0.31 0.04 0.13 9 6 -0.09 0.10 0.05 0.11 0.10 0.00 0.03 -0.04 0.14 10 1 -0.18 0.20 0.06 0.32 0.04 0.14 -0.05 0.04 0.14 11 1 -0.20 0.20 0.06 0.05 0.31 -0.14 -0.04 0.03 0.15 12 1 0.00 0.01 0.25 0.19 0.18 0.00 0.09 -0.10 0.27 13 6 0.10 -0.09 0.05 0.10 0.11 -0.01 0.03 -0.04 -0.14 14 1 0.01 0.00 0.25 0.19 0.18 -0.02 0.09 -0.10 -0.27 15 1 0.20 -0.20 0.06 0.31 0.05 -0.15 -0.05 0.04 -0.14 16 1 0.20 -0.18 0.06 0.04 0.32 0.13 -0.04 0.03 -0.15 17 15 0.00 0.00 -0.13 -0.09 -0.09 0.00 0.09 -0.09 0.00 10 11 12 A1 T2 T2 Frequencies -- 613.8066 759.8513 759.8513 Red. masses -- 3.8966 3.6150 3.6150 Frc consts -- 0.8650 1.2297 1.2297 IR Inten -- 0.0000 4.3937 4.3937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.02 -0.02 0.04 0.19 0.18 0.19 2 1 -0.14 -0.14 -0.14 -0.14 -0.15 -0.21 0.18 0.20 0.19 3 1 -0.14 -0.14 -0.14 0.12 0.14 0.02 0.16 0.18 0.17 4 1 -0.14 -0.14 -0.14 0.13 0.10 0.01 0.20 0.21 0.21 5 6 0.15 0.15 -0.15 0.18 0.19 -0.17 0.05 0.04 -0.10 6 1 0.14 0.14 -0.14 0.13 0.14 -0.17 0.19 0.18 -0.09 7 1 0.14 0.14 -0.14 0.23 0.22 -0.25 -0.08 -0.07 0.14 8 1 0.14 0.14 -0.14 0.15 0.14 -0.18 0.14 0.17 -0.06 9 6 0.15 -0.15 0.15 -0.12 0.08 -0.06 0.03 -0.09 0.02 10 1 0.14 -0.14 0.14 0.10 -0.06 0.02 0.14 -0.05 0.17 11 1 0.14 -0.14 0.14 -0.05 0.12 -0.17 -0.10 0.16 -0.09 12 1 0.14 -0.14 0.14 -0.14 0.22 -0.23 0.18 -0.07 0.16 13 6 -0.15 0.15 0.15 0.09 -0.13 -0.07 -0.12 0.06 0.06 14 1 -0.14 0.14 0.14 0.23 -0.15 -0.23 -0.09 0.19 0.17 15 1 -0.14 0.14 0.14 0.13 -0.06 -0.18 0.12 -0.05 -0.05 16 1 -0.14 0.14 0.14 -0.04 0.08 0.01 -0.10 0.19 0.20 17 15 0.00 0.00 0.00 -0.08 -0.07 0.15 -0.09 -0.12 -0.10 13 14 15 T2 T1 T1 Frequencies -- 759.8513 830.6850 830.6850 Red. masses -- 3.6150 1.1718 1.1718 Frc consts -- 1.2297 0.4764 0.4764 IR Inten -- 4.3937 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 -0.02 0.04 -0.01 0.04 0.02 -0.06 2 1 0.09 -0.04 0.03 0.12 -0.02 0.07 0.20 0.23 0.33 3 1 0.20 0.11 0.18 0.13 0.02 0.15 -0.20 -0.23 -0.03 4 1 -0.08 -0.17 -0.14 -0.11 -0.20 -0.15 -0.20 -0.13 0.03 5 6 -0.04 0.03 -0.01 -0.02 0.04 0.01 0.04 0.02 0.06 6 1 -0.08 -0.17 0.16 -0.11 -0.20 0.15 -0.20 -0.13 -0.03 7 1 0.05 -0.08 0.02 0.12 -0.02 -0.07 0.20 0.23 -0.33 8 1 0.20 0.11 -0.16 0.13 0.02 -0.15 -0.20 -0.23 0.03 9 6 0.15 -0.16 0.18 0.02 -0.04 -0.06 -0.04 -0.02 0.01 10 1 0.23 -0.24 0.18 -0.13 0.20 0.03 0.20 -0.12 0.15 11 1 0.22 -0.20 0.16 -0.23 0.20 -0.03 -0.02 0.13 -0.15 12 1 0.10 -0.09 0.05 0.23 -0.20 0.33 0.02 0.12 -0.07 13 6 0.13 -0.13 -0.17 0.02 -0.04 0.06 -0.04 -0.02 -0.01 14 1 0.05 -0.05 0.00 0.23 -0.20 -0.33 0.02 0.11 0.07 15 1 0.22 -0.24 -0.16 -0.13 0.20 -0.03 0.20 -0.11 -0.15 16 1 0.22 -0.20 -0.14 -0.23 0.20 0.03 -0.02 0.13 0.15 17 15 -0.13 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.6850 977.0469 977.0469 Red. masses -- 1.1718 1.2964 1.2964 Frc consts -- 0.4764 0.7292 0.7292 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.06 -0.06 0.00 0.03 0.03 -0.07 2 1 0.11 -0.11 0.00 -0.10 0.10 0.00 0.19 0.19 0.26 3 1 0.24 0.11 0.21 -0.23 -0.11 -0.22 -0.13 -0.18 -0.01 4 1 -0.11 -0.24 -0.21 0.12 0.23 0.22 -0.18 -0.13 -0.01 5 6 0.04 -0.04 0.00 -0.06 0.06 0.00 -0.03 -0.03 -0.07 6 1 0.11 0.24 -0.21 -0.12 -0.23 0.22 0.18 0.13 -0.01 7 1 -0.11 0.11 0.00 0.10 -0.10 0.00 -0.19 -0.19 0.26 8 1 -0.24 -0.11 0.21 0.23 0.11 -0.22 0.13 0.18 -0.01 9 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 -0.03 0.03 0.07 10 1 0.24 -0.11 0.21 0.23 -0.11 0.22 0.13 -0.18 0.01 11 1 -0.11 0.24 -0.21 -0.12 0.23 -0.22 0.18 -0.13 0.01 12 1 0.11 0.11 0.00 0.10 0.10 0.00 -0.19 0.19 -0.26 13 6 0.04 0.04 0.00 0.06 0.06 0.00 0.03 -0.03 0.07 14 1 -0.11 -0.11 0.00 -0.10 -0.10 0.00 0.19 -0.19 -0.26 15 1 -0.24 0.11 0.21 -0.23 0.11 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 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2127 1013.2127 1013.2127 Red. masses -- 1.5955 1.5955 1.5955 Frc consts -- 0.9650 0.9650 0.9650 IR Inten -- 77.6090 77.6090 77.6090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 -0.03 -0.03 0.08 0.04 0.03 -0.02 2 1 0.14 -0.14 0.00 -0.19 -0.18 -0.26 0.12 0.14 0.18 3 1 0.27 0.13 0.27 0.15 0.22 0.00 -0.05 -0.09 0.01 4 1 -0.12 -0.26 -0.26 0.23 0.16 0.01 -0.07 -0.02 0.05 5 6 -0.07 0.07 0.00 0.02 0.01 0.07 0.05 0.04 0.04 6 1 -0.14 -0.28 0.26 -0.19 -0.13 0.01 -0.13 -0.06 -0.04 7 1 0.16 -0.13 -0.02 0.14 0.15 -0.20 0.17 0.18 -0.24 8 1 0.26 0.11 -0.27 -0.15 -0.20 0.02 -0.09 -0.15 -0.01 9 6 -0.04 0.04 0.04 -0.03 0.01 0.08 0.07 0.07 0.01 10 1 0.05 -0.11 -0.04 0.18 -0.22 0.05 -0.25 0.10 -0.26 11 1 0.13 -0.08 -0.01 0.19 -0.11 -0.03 0.14 -0.28 0.27 12 1 -0.17 0.15 -0.22 -0.14 0.18 -0.22 -0.15 -0.13 -0.02 13 6 -0.03 0.04 -0.03 0.01 -0.03 0.08 0.08 0.07 0.01 14 1 -0.16 0.14 0.20 0.19 -0.15 -0.23 -0.11 -0.17 -0.04 15 1 0.04 -0.10 0.05 -0.11 0.19 -0.03 -0.29 0.16 0.26 16 1 0.11 -0.07 0.01 -0.23 0.18 0.05 0.09 -0.24 -0.26 17 15 0.06 -0.07 0.00 0.01 0.01 -0.09 -0.07 -0.06 -0.01 22 23 24 T2 T2 T2 Frequencies -- 1364.5425 1364.5425 1364.5425 Red. masses -- 1.2025 1.2025 1.2025 Frc consts -- 1.3192 1.3192 1.3192 IR Inten -- 20.9503 20.9503 20.9503 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.05 0.05 0.05 0.04 0.04 0.05 2 1 -0.05 -0.01 -0.08 -0.13 -0.14 -0.32 -0.12 -0.12 -0.27 3 1 -0.07 -0.03 -0.04 -0.32 -0.15 -0.13 -0.27 -0.10 -0.13 4 1 -0.04 -0.08 -0.02 -0.15 -0.32 -0.13 -0.10 -0.27 -0.13 5 6 0.01 0.01 -0.01 0.06 0.06 -0.05 -0.03 -0.03 0.04 6 1 -0.04 -0.06 0.01 -0.16 -0.35 0.15 0.08 0.22 -0.11 7 1 -0.04 -0.01 0.06 -0.15 -0.16 0.36 0.10 0.10 -0.22 8 1 -0.06 -0.02 0.04 -0.36 -0.16 0.14 0.22 0.08 -0.11 9 6 0.06 -0.05 0.05 -0.01 0.02 -0.01 0.03 -0.03 0.04 10 1 -0.34 0.16 -0.14 0.09 -0.04 0.03 -0.23 0.08 -0.11 11 1 -0.16 0.34 -0.14 0.03 -0.09 0.05 -0.09 0.23 -0.11 12 1 -0.15 0.14 -0.35 0.02 -0.06 0.09 -0.10 0.10 -0.23 13 6 0.05 -0.05 -0.05 0.00 0.01 0.01 -0.04 0.04 0.04 14 1 -0.15 0.14 0.33 0.00 -0.04 -0.05 0.11 -0.11 -0.26 15 1 -0.33 0.15 0.14 0.05 -0.03 -0.01 0.26 -0.10 -0.12 16 1 -0.15 0.33 0.13 0.02 -0.05 -0.03 0.10 -0.26 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1386.5190 1456.6907 1456.6907 Red. masses -- 1.1857 1.0483 1.0483 Frc consts -- 1.3430 1.3107 1.3107 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 -0.02 0.03 -0.02 0.01 0.00 2 1 0.11 0.11 0.24 0.06 0.09 0.20 0.19 -0.17 0.02 3 1 0.24 0.11 0.11 -0.09 0.24 -0.31 -0.11 -0.11 0.02 4 1 0.11 0.24 0.11 0.22 -0.11 -0.30 0.15 0.09 -0.08 5 6 0.04 0.04 -0.04 -0.01 -0.02 -0.03 -0.02 0.01 0.00 6 1 -0.11 -0.24 0.11 0.22 -0.11 0.30 0.15 0.09 0.08 7 1 -0.11 -0.11 0.24 0.06 0.09 -0.20 0.19 -0.17 -0.02 8 1 -0.24 -0.11 0.11 -0.09 0.24 0.31 -0.11 -0.11 -0.02 9 6 0.04 -0.04 0.04 0.01 0.02 0.00 0.02 -0.01 -0.03 10 1 -0.24 0.11 -0.11 0.09 -0.15 -0.08 0.11 0.22 0.30 11 1 -0.11 0.24 -0.11 -0.11 0.11 0.02 -0.24 -0.09 0.31 12 1 -0.11 0.11 -0.24 -0.17 -0.19 0.02 -0.09 0.06 -0.20 13 6 -0.04 0.04 0.04 0.01 0.02 0.00 0.02 -0.01 0.03 14 1 0.11 -0.11 -0.24 -0.17 -0.19 -0.02 -0.09 0.06 0.20 15 1 0.24 -0.11 -0.11 0.09 -0.15 0.08 0.11 0.22 -0.30 16 1 0.11 -0.24 -0.11 -0.11 0.11 -0.02 -0.24 -0.09 -0.31 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1456.6907 1463.6496 1463.6496 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3107 1.3156 1.3156 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.02 0.00 0.01 0.01 -0.02 2 1 -0.26 0.26 0.00 0.25 -0.25 0.00 -0.07 -0.07 -0.17 3 1 0.14 0.18 -0.08 -0.14 -0.19 0.07 0.08 -0.19 0.25 4 1 -0.18 -0.14 0.07 0.18 0.15 -0.07 -0.19 0.08 0.25 5 6 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.01 -0.02 6 1 0.18 0.14 0.08 -0.18 -0.15 -0.07 0.19 -0.08 0.25 7 1 0.26 -0.26 0.00 -0.25 0.25 0.00 0.07 0.07 -0.17 8 1 -0.14 -0.18 -0.07 0.14 0.19 0.07 -0.08 0.19 0.25 9 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.01 0.01 0.02 10 1 0.14 -0.18 -0.07 0.14 -0.19 -0.07 -0.08 -0.19 -0.25 11 1 -0.18 0.14 0.07 -0.18 0.15 0.07 0.19 0.08 -0.25 12 1 -0.26 -0.26 0.00 -0.25 -0.25 0.00 0.07 -0.07 0.17 13 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 0.02 14 1 0.25 0.25 0.00 0.25 0.25 0.00 -0.07 0.07 0.17 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 0.07 0.18 -0.15 0.07 -0.19 -0.08 -0.25 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.8348 1481.8348 1481.8348 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3465 1.3465 1.3465 IR Inten -- 25.4879 25.4879 25.4879 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.02 2 1 -0.30 0.31 0.01 0.08 0.02 0.12 0.07 0.07 0.18 3 1 0.18 0.24 -0.10 -0.10 0.11 -0.19 -0.07 0.18 -0.24 4 1 -0.22 -0.19 0.06 0.16 -0.06 -0.21 0.18 -0.07 -0.24 5 6 0.02 -0.02 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 6 1 -0.22 -0.19 -0.06 0.13 -0.05 0.17 -0.20 0.08 -0.26 7 1 -0.30 0.31 -0.01 0.07 0.01 -0.10 -0.08 -0.07 0.19 8 1 0.18 0.24 0.10 -0.09 0.09 0.16 0.08 -0.19 -0.26 9 6 0.00 -0.01 -0.02 -0.02 -0.02 0.00 -0.01 0.01 0.02 10 1 0.06 0.14 0.19 -0.19 0.20 0.05 -0.06 -0.20 -0.25 11 1 -0.10 -0.09 0.18 0.25 -0.17 -0.11 0.17 0.09 -0.24 12 1 -0.02 0.07 -0.11 0.31 0.30 0.02 0.05 -0.09 0.18 13 6 0.00 -0.01 0.02 -0.02 -0.02 0.00 0.01 -0.01 0.02 14 1 -0.01 0.07 0.11 0.31 0.31 0.00 -0.09 0.06 0.18 15 1 0.06 0.14 -0.19 -0.18 0.23 -0.08 0.09 0.17 -0.24 16 1 -0.10 -0.09 -0.18 0.23 -0.18 0.08 -0.20 -0.07 -0.25 17 15 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 34 35 36 T2 T2 T2 Frequencies -- 3064.1125 3064.1125 3064.1125 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7145 5.7145 5.7145 IR Inten -- 4.8588 4.8588 4.8588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.01 -0.01 -0.01 2 1 0.17 0.17 -0.18 -0.21 -0.21 0.22 0.08 0.08 -0.08 3 1 -0.17 0.17 0.17 0.22 -0.22 -0.22 -0.08 0.08 0.08 4 1 0.17 -0.17 0.17 -0.22 0.22 -0.22 0.09 -0.09 0.09 5 6 0.01 0.01 -0.01 0.02 0.02 -0.02 -0.01 -0.01 0.01 6 1 -0.16 0.16 0.16 -0.22 0.22 0.22 0.09 -0.09 -0.09 7 1 -0.16 -0.16 -0.17 -0.22 -0.22 -0.22 0.09 0.09 0.09 8 1 0.16 -0.16 0.16 0.23 -0.22 0.22 -0.09 0.08 -0.08 9 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.02 0.02 10 1 -0.17 -0.16 0.16 0.09 0.09 -0.09 0.22 0.22 -0.22 11 1 0.16 0.17 0.16 -0.08 -0.08 -0.08 -0.22 -0.23 -0.22 12 1 0.17 -0.17 -0.17 -0.08 0.08 0.08 -0.22 0.22 0.22 13 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.02 14 1 -0.17 0.17 -0.17 -0.09 0.09 -0.09 -0.21 0.21 -0.22 15 1 0.17 0.17 0.17 0.09 0.09 0.09 0.22 0.22 0.22 16 1 -0.17 -0.17 0.17 -0.08 -0.09 0.08 -0.22 -0.22 0.22 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.8322 3157.9062 3157.9062 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7224 6.4975 6.4975 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 -0.03 0.00 0.02 0.02 -0.04 2 1 -0.17 -0.17 0.17 0.01 -0.01 0.00 -0.24 -0.24 0.23 3 1 0.17 -0.17 -0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 4 1 -0.17 0.17 -0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 5 6 -0.01 -0.01 0.01 -0.03 0.03 0.00 -0.02 -0.02 -0.04 6 1 0.17 -0.17 -0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 7 1 0.17 0.17 0.17 -0.01 0.01 0.00 0.24 0.24 0.23 8 1 -0.17 0.17 -0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 9 6 -0.01 0.01 -0.01 -0.03 -0.03 0.00 -0.02 0.02 0.04 10 1 -0.17 -0.17 0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 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 -0.01 -0.01 0.00 0.24 -0.24 -0.23 13 6 0.01 -0.01 -0.01 0.03 0.03 0.00 0.02 -0.02 0.04 14 1 -0.17 0.17 -0.17 0.01 0.01 0.00 -0.24 0.24 -0.23 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 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3158.4388 3158.4388 3158.4388 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4876 6.4876 6.4876 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 0.02 -0.03 0.01 -0.03 0.03 0.00 2 1 0.29 0.29 -0.28 0.05 0.04 -0.04 -0.01 0.01 0.00 3 1 0.16 -0.17 -0.16 -0.12 0.12 0.12 0.20 -0.20 -0.21 4 1 -0.13 0.12 -0.11 -0.16 0.16 -0.17 0.20 -0.20 0.21 5 6 -0.03 -0.02 -0.05 0.02 -0.03 -0.01 0.03 -0.03 0.00 6 1 -0.13 0.12 0.11 -0.16 0.16 0.17 -0.20 0.20 0.21 7 1 0.29 0.29 0.28 0.05 0.04 0.04 0.01 -0.01 0.00 8 1 0.16 -0.17 0.16 -0.12 0.12 -0.12 -0.20 0.20 -0.21 9 6 0.03 0.02 -0.01 -0.02 0.03 0.05 -0.03 -0.03 0.00 10 1 -0.16 -0.16 0.17 0.12 0.13 -0.11 0.20 0.20 -0.21 11 1 -0.12 -0.12 -0.12 -0.17 -0.16 -0.16 0.20 0.20 0.21 12 1 -0.04 0.05 0.04 0.29 -0.29 -0.28 -0.01 -0.01 0.00 13 6 0.03 0.02 0.01 -0.02 0.03 -0.05 0.03 0.03 0.00 14 1 -0.04 0.05 -0.04 0.29 -0.29 0.28 0.01 0.01 0.00 15 1 -0.16 -0.16 -0.17 0.12 0.13 0.11 -0.20 -0.20 -0.21 16 1 -0.12 -0.12 0.12 -0.17 -0.16 0.16 -0.20 -0.20 0.21 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3160.1060 3160.1060 3160.1060 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.4997 6.4997 6.4997 IR Inten -- 3.7128 3.7128 3.7128 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.02 -0.04 0.02 0.02 -0.02 -0.02 0.04 2 1 0.14 0.13 -0.13 0.10 0.12 -0.11 0.23 0.23 -0.23 3 1 -0.09 0.09 0.10 0.24 -0.24 -0.24 0.12 -0.13 -0.12 4 1 -0.23 0.22 -0.22 0.14 -0.14 0.15 -0.12 0.11 -0.11 5 6 0.02 -0.04 -0.02 -0.04 0.02 -0.02 0.02 0.02 0.04 6 1 -0.22 0.22 0.22 0.14 -0.14 -0.15 0.13 -0.12 -0.12 7 1 0.13 0.12 0.12 0.10 0.11 0.11 -0.24 -0.24 -0.23 8 1 -0.10 0.10 -0.11 0.24 -0.24 0.24 -0.12 0.12 -0.11 9 6 -0.02 -0.04 -0.02 -0.04 -0.02 0.02 -0.02 0.02 0.04 10 1 0.14 0.14 -0.15 0.22 0.22 -0.22 0.11 0.12 -0.11 11 1 0.24 0.24 0.24 0.09 0.10 0.10 -0.13 -0.12 -0.12 12 1 -0.11 0.10 0.10 0.13 -0.14 -0.13 0.24 -0.24 -0.23 13 6 -0.02 -0.04 0.02 -0.04 -0.02 -0.02 0.02 -0.02 0.04 14 1 -0.12 0.11 -0.11 0.13 -0.13 0.13 -0.23 0.23 -0.23 15 1 0.13 0.13 0.14 0.22 0.22 0.22 -0.12 -0.13 -0.12 16 1 0.25 0.24 -0.25 0.09 0.10 -0.10 0.12 0.11 -0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.57012 545.57012 545.57012 X -0.30478 0.00000 0.95242 Y 0.95242 0.00000 0.30478 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) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30799 3.30799 3.30799 Zero-point vibrational energy 402040.8 (Joules/Mol) 96.09007 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.47 304.06 304.06 304.06 326.35 (Kelvin) 326.35 388.45 388.45 388.45 883.13 1093.26 1093.26 1093.26 1195.17 1195.17 1195.17 1405.75 1405.75 1457.79 1457.79 1457.79 1963.27 1963.27 1963.27 1994.89 2095.85 2095.85 2095.85 2105.86 2105.86 2132.03 2132.03 2132.03 4408.57 4408.57 4408.57 4411.04 4543.52 4543.52 4544.28 4544.28 4544.28 4546.68 4546.68 4546.68 Zero-point correction= 0.153129 (Hartree/Particle) Thermal correction to Energy= 0.161489 Thermal correction to Enthalpy= 0.162434 Thermal correction to Gibbs Free Energy= 0.124228 Sum of electronic and zero-point Energies= -500.674042 Sum of electronic and thermal Energies= -500.665682 Sum of electronic and thermal Enthalpies= -500.664738 Sum of electronic and thermal Free Energies= -500.702943 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.336 30.077 80.410 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.559 24.115 19.321 Vibration 1 0.632 1.858 2.261 Vibration 2 0.643 1.824 2.032 Vibration 3 0.643 1.824 2.032 Vibration 4 0.643 1.824 2.032 Vibration 5 0.650 1.800 1.904 Vibration 6 0.650 1.800 1.904 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.722798D-57 -57.140983 -131.571975 Total V=0 0.196536D+14 13.293442 30.609281 Vib (Bot) 0.176025D-68 -68.754425 -158.312915 Vib (Bot) 1 0.107391D+01 0.030968 0.071306 Vib (Bot) 2 0.939337D+00 -0.027179 -0.062581 Vib (Bot) 3 0.939337D+00 -0.027179 -0.062581 Vib (Bot) 4 0.939337D+00 -0.027179 -0.062581 Vib (Bot) 5 0.869535D+00 -0.060713 -0.139797 Vib (Bot) 6 0.869535D+00 -0.060713 -0.139797 Vib (Bot) 7 0.715821D+00 -0.145196 -0.334325 Vib (Bot) 8 0.715821D+00 -0.145196 -0.334325 Vib (Bot) 9 0.715821D+00 -0.145196 -0.334325 Vib (Bot) 10 0.239808D+00 -0.620136 -1.427917 Vib (V=0) 0.478630D+02 1.679999 3.868342 Vib (V=0) 1 0.168460D+01 0.226497 0.521529 Vib (V=0) 2 0.156412D+01 0.194270 0.447324 Vib (V=0) 3 0.156412D+01 0.194270 0.447324 Vib (V=0) 4 0.156412D+01 0.194270 0.447324 Vib (V=0) 5 0.150304D+01 0.176971 0.407490 Vib (V=0) 6 0.150304D+01 0.176971 0.407490 Vib (V=0) 7 0.137316D+01 0.137720 0.317111 Vib (V=0) 8 0.137316D+01 0.137720 0.317111 Vib (V=0) 9 0.137316D+01 0.137720 0.317111 Vib (V=0) 10 0.105453D+01 0.023061 0.053099 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120210D+05 4.079941 9.394411 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156335 0.000156335 0.000156335 2 1 -0.000072384 -0.000072384 -0.000104281 3 1 -0.000104281 -0.000072384 -0.000072384 4 1 -0.000072384 -0.000104281 -0.000072384 5 6 -0.000156335 -0.000156335 0.000156335 6 1 0.000072384 0.000104281 -0.000072384 7 1 0.000072384 0.000072384 -0.000104281 8 1 0.000104281 0.000072384 -0.000072384 9 6 -0.000156335 0.000156335 -0.000156335 10 1 0.000104281 -0.000072384 0.000072384 11 1 0.000072384 -0.000104281 0.000072384 12 1 0.000072384 -0.000072384 0.000104281 13 6 0.000156335 -0.000156335 -0.000156335 14 1 -0.000072384 0.000072384 0.000104281 15 1 -0.000104281 0.000072384 0.000072384 16 1 -0.000072384 0.000104281 0.000072384 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156335 RMS 0.000103803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00133 0.00177 0.00177 0.00177 0.00439 Eigenvalues --- 0.00439 0.00717 0.00717 0.00717 0.03902 Eigenvalues --- 0.03934 0.03934 0.03934 0.05292 0.05292 Eigenvalues --- 0.05292 0.06242 0.06242 0.09906 0.09906 Eigenvalues --- 0.09906 0.10188 0.10188 0.10188 0.11139 Eigenvalues --- 0.11139 0.16038 0.16038 0.16038 0.20332 Eigenvalues --- 0.35904 0.35904 0.35904 0.56692 0.65066 Eigenvalues --- 0.65066 0.65066 0.72785 0.72785 0.72785 Eigenvalues --- 0.83648 0.83648 0.83648 0.86570 0.86570 Angle between quadratic step and forces= 50.67 degrees. ClnCor: largest displacement from symmetrization is 1.38D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.85D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98204 0.00016 0.00000 -0.00015 -0.00015 1.98189 Y1 1.98204 0.00016 0.00000 -0.00015 -0.00015 1.98189 Z1 1.98204 0.00016 0.00000 -0.00015 -0.00015 1.98189 X2 3.18168 -0.00007 0.00000 -0.00112 -0.00112 3.18056 Y2 3.18168 -0.00007 0.00000 -0.00112 -0.00112 3.18056 Z2 0.80284 -0.00010 0.00000 -0.00191 -0.00191 0.80094 X3 0.80284 -0.00010 0.00000 -0.00191 -0.00191 0.80094 Y3 3.18168 -0.00007 0.00000 -0.00112 -0.00112 3.18056 Z3 3.18168 -0.00007 0.00000 -0.00112 -0.00112 3.18056 X4 3.18168 -0.00007 0.00000 -0.00112 -0.00112 3.18056 Y4 0.80284 -0.00010 0.00000 -0.00191 -0.00191 0.80094 Z4 3.18168 -0.00007 0.00000 -0.00112 -0.00112 3.18056 X5 -1.98204 -0.00016 0.00000 0.00015 0.00015 -1.98189 Y5 -1.98204 -0.00016 0.00000 0.00015 0.00015 -1.98189 Z5 1.98204 0.00016 0.00000 -0.00015 -0.00015 1.98189 X6 -3.18168 0.00007 0.00000 0.00112 0.00112 -3.18056 Y6 -0.80284 0.00010 0.00000 0.00191 0.00191 -0.80094 Z6 3.18168 -0.00007 0.00000 -0.00112 -0.00112 3.18056 X7 -3.18168 0.00007 0.00000 0.00112 0.00112 -3.18056 Y7 -3.18168 0.00007 0.00000 0.00112 0.00112 -3.18056 Z7 0.80284 -0.00010 0.00000 -0.00191 -0.00191 0.80094 X8 -0.80284 0.00010 0.00000 0.00191 0.00191 -0.80094 Y8 -3.18168 0.00007 0.00000 0.00112 0.00112 -3.18056 Z8 3.18168 -0.00007 0.00000 -0.00112 -0.00112 3.18056 X9 -1.98204 -0.00016 0.00000 0.00015 0.00015 -1.98189 Y9 1.98204 0.00016 0.00000 -0.00015 -0.00015 1.98189 Z9 -1.98204 -0.00016 0.00000 0.00015 0.00015 -1.98189 X10 -0.80284 0.00010 0.00000 0.00191 0.00191 -0.80094 Y10 3.18168 -0.00007 0.00000 -0.00112 -0.00112 3.18056 Z10 -3.18168 0.00007 0.00000 0.00112 0.00112 -3.18056 X11 -3.18168 0.00007 0.00000 0.00112 0.00112 -3.18056 Y11 0.80284 -0.00010 0.00000 -0.00191 -0.00191 0.80094 Z11 -3.18168 0.00007 0.00000 0.00112 0.00112 -3.18056 X12 -3.18168 0.00007 0.00000 0.00112 0.00112 -3.18056 Y12 3.18168 -0.00007 0.00000 -0.00112 -0.00112 3.18056 Z12 -0.80284 0.00010 0.00000 0.00191 0.00191 -0.80094 X13 1.98204 0.00016 0.00000 -0.00015 -0.00015 1.98189 Y13 -1.98204 -0.00016 0.00000 0.00015 0.00015 -1.98189 Z13 -1.98204 -0.00016 0.00000 0.00015 0.00015 -1.98189 X14 3.18168 -0.00007 0.00000 -0.00112 -0.00112 3.18056 Y14 -3.18168 0.00007 0.00000 0.00112 0.00112 -3.18056 Z14 -0.80284 0.00010 0.00000 0.00191 0.00191 -0.80094 X15 0.80284 -0.00010 0.00000 -0.00191 -0.00191 0.80094 Y15 -3.18168 0.00007 0.00000 0.00112 0.00112 -3.18056 Z15 -3.18168 0.00007 0.00000 0.00112 0.00112 -3.18056 X16 3.18168 -0.00007 0.00000 -0.00112 -0.00112 3.18056 Y16 -0.80284 0.00010 0.00000 0.00191 0.00191 -0.80094 Z16 -3.18168 0.00007 0.00000 0.00112 0.00112 -3.18056 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.001906 0.001800 NO RMS Displacement 0.001204 0.001200 NO Predicted change in Energy=-2.018973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-020|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| JR817|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||[P(CH3)4]+ Frequency||1,1|C,1.048853,1.048853,1.048853|H,1.68 3674,1.683674,0.424847|H,0.424847,1.683674,1.683674|H,1.683674,0.42484 7,1.683674|C,-1.048853,-1.048853,1.048853|H,-1.683674,-0.424847,1.6836 74|H,-1.683674,-1.683674,0.424847|H,-0.424847,-1.683674,1.683674|C,-1. 048853,1.048853,-1.048853|H,-0.424847,1.683674,-1.683674|H,-1.683674,0 .424847,-1.683674|H,-1.683674,1.683674,-0.424847|C,1.048853,-1.048853, -1.048853|H,1.683674,-1.683674,-0.424847|H,0.424847,-1.683674,-1.68367 4|H,1.683674,-0.424847,-1.683674|P,0.,0.,0.||Version=EM64W-G09RevD.01| 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SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 17:19:53 2019.