Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13308. 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 16-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\dz417\Desktop\3rdyearlab\P OPT2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------ P opt3 ------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04883 1.04883 1.04883 H 1.68373 0.42493 1.68373 H 1.68373 1.68373 0.42493 H 0.42493 1.68373 1.68373 C -1.04883 -1.04883 1.04883 H -1.68373 -0.42493 1.68373 H -1.68373 -1.68373 0.42493 H -0.42493 -1.68373 1.68373 C -1.04883 1.04883 -1.04883 H -0.42493 1.68373 -1.68373 H -1.68373 0.42493 -1.68373 H -1.68373 1.68373 -0.42493 C 1.04883 -1.04883 -1.04883 H 1.68373 -1.68373 -0.42493 H 0.42493 -1.68373 -1.68373 H 1.68373 -0.42493 -1.68373 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 1.048826 1.048826 1.048826 2 1 0 1.683728 0.424926 1.683728 3 1 0 1.683728 1.683728 0.424926 4 1 0 0.424926 1.683728 1.683728 5 6 0 -1.048826 -1.048826 1.048826 6 1 0 -1.683728 -0.424926 1.683728 7 1 0 -1.683728 -1.683728 0.424926 8 1 0 -0.424926 -1.683728 1.683728 9 6 0 -1.048826 1.048826 -1.048826 10 1 0 -0.424926 1.683728 -1.683728 11 1 0 -1.683728 0.424926 -1.683728 12 1 0 -1.683728 1.683728 -0.424926 13 6 0 1.048826 -1.048826 -1.048826 14 1 0 1.683728 -1.683728 -0.424926 15 1 0 0.424926 -1.683728 -1.683728 16 1 0 1.683728 -0.424926 -1.683728 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093367 0.000000 3 H 1.093367 1.780215 0.000000 4 H 1.093367 1.780215 1.780215 0.000000 5 C 2.966528 3.168895 3.914454 3.168895 0.000000 6 H 3.168895 3.473040 4.167825 2.982087 1.093367 7 H 3.914454 4.167825 4.762302 4.167825 1.093367 8 H 3.168895 2.982087 4.167825 3.473040 1.093367 9 C 2.966528 3.914454 3.168895 3.168895 2.966528 10 H 3.168895 4.167825 2.982087 3.473040 3.914454 11 H 3.914454 4.762302 4.167825 4.167825 3.168895 12 H 3.168895 4.167825 3.473040 2.982087 3.168895 13 C 2.966528 3.168895 3.168895 3.914454 2.966528 14 H 3.168895 2.982087 3.473040 4.167825 3.168895 15 H 3.914454 4.167825 4.167825 4.762302 3.168895 16 H 3.168895 3.473040 2.982087 4.167825 3.914454 17 P 1.816620 2.418769 2.418769 2.418769 1.816620 6 7 8 9 10 6 H 0.000000 7 H 1.780215 0.000000 8 H 1.780215 1.780215 0.000000 9 C 3.168895 3.168895 3.914454 0.000000 10 H 4.167825 4.167825 4.762302 1.093367 0.000000 11 H 3.473040 2.982087 4.167825 1.093367 1.780215 12 H 2.982087 3.473040 4.167825 1.093367 1.780215 13 C 3.914454 3.168895 3.168895 2.966528 3.168895 14 H 4.167825 3.473040 2.982087 3.914454 4.167825 15 H 4.167825 2.982087 3.473040 3.168895 3.473040 16 H 4.762302 4.167825 4.167825 3.168895 2.982087 17 P 2.418769 2.418769 2.418769 1.816620 2.418769 11 12 13 14 15 11 H 0.000000 12 H 1.780215 0.000000 13 C 3.168895 3.914454 0.000000 14 H 4.167825 4.762302 1.093367 0.000000 15 H 2.982087 4.167825 1.093367 1.780215 0.000000 16 H 3.473040 4.167825 1.093367 1.780215 1.780215 17 P 2.418769 2.418769 1.816620 2.418769 2.418769 16 17 16 H 0.000000 17 P 2.418769 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 1.048826 1.048826 1.048826 2 1 0 1.683728 0.424926 1.683728 3 1 0 1.683728 1.683728 0.424926 4 1 0 0.424926 1.683728 1.683728 5 6 0 -1.048826 -1.048826 1.048826 6 1 0 -1.683728 -0.424926 1.683728 7 1 0 -1.683728 -1.683728 0.424926 8 1 0 -0.424926 -1.683728 1.683728 9 6 0 -1.048826 1.048826 -1.048826 10 1 0 -0.424926 1.683728 -1.683728 11 1 0 -1.683728 0.424926 -1.683728 12 1 0 -1.683728 1.683728 -0.424926 13 6 0 1.048826 -1.048826 -1.048826 14 1 0 1.683728 -1.683728 -0.424926 15 1 0 0.424926 -1.683728 -1.683728 16 1 0 1.683728 -0.424926 -1.683728 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080338 3.3080338 3.3080338 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 262.6441982653 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827030137 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10538162D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.20D+00 5.38D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.73D-04 4.25D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.94D-06 4.87D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.64D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.37D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.51D-13 9.62D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34291 -10.37614 -10.37614 -10.37614 -10.37614 Alpha occ. eigenvalues -- -6.80831 -4.96985 -4.96985 -4.96985 -0.99265 Alpha occ. eigenvalues -- -0.89080 -0.89080 -0.89080 -0.73303 -0.63368 Alpha occ. eigenvalues -- -0.63368 -0.63368 -0.60220 -0.60220 -0.57871 Alpha occ. eigenvalues -- -0.57871 -0.57871 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11012 -0.11012 -0.11012 -0.10150 -0.05115 Alpha virt. eigenvalues -- -0.04132 -0.04132 -0.03820 -0.03820 -0.03820 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00637 0.02554 0.02554 Alpha virt. eigenvalues -- 0.02554 0.19716 0.19716 0.19716 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29666 0.43583 0.43583 0.43583 Alpha virt. eigenvalues -- 0.46750 0.46750 0.46750 0.47405 0.56973 Alpha virt. eigenvalues -- 0.56973 0.57686 0.57686 0.57686 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71107 0.71609 0.71609 0.71609 0.74101 Alpha virt. eigenvalues -- 0.74101 0.81598 0.81598 0.81598 1.09555 Alpha virt. eigenvalues -- 1.09555 1.09555 1.22823 1.22823 1.22823 Alpha virt. eigenvalues -- 1.23851 1.30711 1.30711 1.50561 1.50561 Alpha virt. eigenvalues -- 1.50561 1.75088 1.85238 1.85238 1.85238 Alpha virt. eigenvalues -- 1.85336 1.87439 1.87439 1.88015 1.88015 Alpha virt. eigenvalues -- 1.88015 1.93272 1.93272 1.93272 1.96511 Alpha virt. eigenvalues -- 1.96511 1.96511 2.14661 2.14661 2.14661 Alpha virt. eigenvalues -- 2.19073 2.19073 2.19073 2.19373 2.19373 Alpha virt. eigenvalues -- 2.41985 2.47530 2.47530 2.47530 2.61120 Alpha virt. eigenvalues -- 2.61120 2.65351 2.65351 2.65351 2.67372 Alpha virt. eigenvalues -- 2.67372 2.67372 2.95798 3.00625 3.00625 Alpha virt. eigenvalues -- 3.00625 3.22452 3.22452 3.22452 3.24322 Alpha virt. eigenvalues -- 3.24322 3.25157 3.25157 3.25157 3.34962 Alpha virt. eigenvalues -- 4.26245 4.27332 4.27332 4.27332 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34291 -10.37614 -10.37614 -10.37614 -10.37614 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00027 0.00027 0.00047 0.00134 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00134 9 3PZ 0.00004 0.00047 0.00027 0.00027 0.00134 10 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 13 4XY -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 17 2S -0.00033 0.00082 0.00157 0.00082 0.00047 18 3PX 0.00003 0.00009 0.00001 0.00006 0.00008 19 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 20 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 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 0.00003 0.00001 0.00009 0.00006 0.00008 24 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 25 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 26 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 27 2S -0.00033 0.00082 0.00082 0.00157 0.00047 28 3PX -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 29 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 30 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 31 5 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 32 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 33 2PX 0.00005 0.00011 -0.00011 -0.00016 0.00011 34 2PY 0.00005 0.00011 -0.00016 -0.00011 0.00011 35 2PZ -0.00005 -0.00016 0.00011 0.00011 -0.00011 36 3S 0.00069 -0.00776 0.00776 0.00776 -0.00964 37 3PX -0.00004 -0.00027 0.00027 0.00047 -0.00134 38 3PY -0.00004 -0.00027 0.00047 0.00027 -0.00134 39 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00134 40 4XX -0.00004 -0.00453 0.00453 0.00447 -0.00452 41 4YY -0.00004 -0.00453 0.00447 0.00453 -0.00452 42 4ZZ -0.00004 -0.00447 0.00453 0.00453 -0.00452 43 4XY -0.00008 -0.00008 0.00005 0.00005 -0.00012 44 4XZ 0.00008 0.00005 -0.00008 -0.00005 0.00012 45 4YZ 0.00008 0.00005 -0.00005 -0.00008 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 -0.00009 0.00001 0.00006 -0.00008 49 3PY 0.00001 0.00007 -0.00010 -0.00007 0.00009 50 3PZ 0.00003 0.00006 -0.00001 -0.00009 0.00008 51 7 H 1S -0.00007 -0.00009 0.00005 0.00005 0.00000 52 2S -0.00033 0.00157 -0.00082 -0.00082 0.00047 53 3PX -0.00003 -0.00001 0.00009 0.00006 -0.00008 54 3PY -0.00003 -0.00001 0.00006 0.00009 -0.00008 55 3PZ -0.00001 -0.00010 0.00007 0.00007 -0.00009 56 8 H 1S -0.00007 -0.00005 0.00005 0.00009 0.00000 57 2S -0.00033 0.00082 -0.00082 -0.00157 0.00047 58 3PX 0.00001 0.00007 -0.00007 -0.00010 0.00009 59 3PY -0.00003 -0.00009 0.00006 0.00001 -0.00008 60 3PZ 0.00003 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0.34148 38 3PY 0.34148 39 3PZ 0.34148 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 0.51534 47 2S 0.27861 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51534 52 2S 0.27861 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51534 57 2S 0.27861 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.71150 64 2PY 0.71150 65 2PZ 0.71150 66 3S 0.69095 67 3PX 0.34148 68 3PY 0.34148 69 3PZ 0.34148 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 0.51534 77 2S 0.27861 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51534 82 2S 0.27861 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51534 87 2S 0.27861 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.71150 94 2PY 0.71150 95 2PZ 0.71150 96 3S 0.69095 97 3PX 0.34148 98 3PY 0.34148 99 3PZ 0.34148 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 0.51534 107 2S 0.27861 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51534 112 2S 0.27861 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51534 117 2S 0.27861 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 1.21066 127 3PX 0.79618 128 3PY 0.79618 129 3PZ 0.79618 130 4S 0.14949 131 4PX 0.13207 132 4PY 0.13207 133 4PZ 0.13207 134 5XX 0.00064 135 5YY 0.00064 136 5ZZ 0.00064 137 5XY 0.05761 138 5XZ 0.05761 139 5YZ 0.05761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135803 0.377492 0.377492 0.377492 -0.032240 -0.001792 2 H 0.377492 0.484075 -0.016373 -0.016373 -0.001792 -0.000137 3 H 0.377492 -0.016373 0.484075 -0.016373 0.001666 0.000006 4 H 0.377492 -0.016373 -0.016373 0.484075 -0.001792 0.000784 5 C -0.032240 -0.001792 0.001666 -0.001792 5.135803 0.377492 6 H -0.001792 -0.000137 0.000006 0.000784 0.377492 0.484075 7 H 0.001666 0.000006 -0.000029 0.000006 0.377492 -0.016373 8 H -0.001792 0.000784 0.000006 -0.000137 0.377492 -0.016373 9 C -0.032240 0.001666 -0.001792 -0.001792 -0.032240 -0.001792 10 H -0.001792 0.000006 0.000784 -0.000137 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001792 -0.000137 12 H -0.001792 0.000006 -0.000137 0.000784 -0.001792 0.000784 13 C -0.032240 -0.001792 -0.001792 0.001666 -0.032240 0.001666 14 H -0.001792 0.000784 -0.000137 0.000006 -0.001792 0.000006 15 H 0.001666 0.000006 0.000006 -0.000029 -0.001792 0.000006 16 H -0.001792 -0.000137 0.000784 0.000006 0.001666 -0.000029 17 P 0.345264 -0.021417 -0.021417 -0.021417 0.345264 -0.021417 7 8 9 10 11 12 1 C 0.001666 -0.001792 -0.032240 -0.001792 0.001666 -0.001792 2 H 0.000006 0.000784 0.001666 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001792 0.000784 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001792 -0.000137 0.000006 0.000784 5 C 0.377492 0.377492 -0.032240 0.001666 -0.001792 -0.001792 6 H -0.016373 -0.016373 -0.001792 0.000006 -0.000137 0.000784 7 H 0.484075 -0.016373 -0.001792 0.000006 0.000784 -0.000137 8 H -0.016373 0.484075 0.001666 -0.000029 0.000006 0.000006 9 C -0.001792 0.001666 5.135803 0.377492 0.377492 0.377492 10 H 0.000006 -0.000029 0.377492 0.484075 -0.016373 -0.016373 11 H 0.000784 0.000006 0.377492 -0.016373 0.484075 -0.016373 12 H -0.000137 0.000006 0.377492 -0.016373 -0.016373 0.484075 13 C -0.001792 -0.001792 -0.032240 -0.001792 -0.001792 0.001666 14 H -0.000137 0.000784 0.001666 0.000006 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000006 0.000006 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021417 -0.021417 0.345264 -0.021417 -0.021417 -0.021417 13 14 15 16 17 1 C -0.032240 -0.001792 0.001666 -0.001792 0.345264 2 H -0.001792 0.000784 0.000006 -0.000137 -0.021417 3 H -0.001792 -0.000137 0.000006 0.000784 -0.021417 4 H 0.001666 0.000006 -0.000029 0.000006 -0.021417 5 C -0.032240 -0.001792 -0.001792 0.001666 0.345264 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021417 7 H -0.001792 -0.000137 0.000784 0.000006 -0.021417 8 H -0.001792 0.000784 -0.000137 0.000006 -0.021417 9 C -0.032240 0.001666 -0.001792 -0.001792 0.345264 10 H -0.001792 0.000006 -0.000137 0.000784 -0.021417 11 H -0.001792 0.000006 0.000784 -0.000137 -0.021417 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021417 13 C 5.135803 0.377492 0.377492 0.377492 0.345264 14 H 0.377492 0.484075 -0.016373 -0.016373 -0.021417 15 H 0.377492 -0.016373 0.484075 -0.016373 -0.021417 16 H 0.377492 -0.016373 -0.016373 0.484075 -0.021417 17 P 0.345264 -0.021417 -0.021417 -0.021417 13.150406 Mulliken charges: 1 1 C -0.511070 2 H 0.193228 3 H 0.193228 4 H 0.193228 5 C -0.511070 6 H 0.193228 7 H 0.193228 8 H 0.193228 9 C -0.511070 10 H 0.193228 11 H 0.193228 12 H 0.193228 13 C -0.511070 14 H 0.193228 15 H 0.193228 16 H 0.193228 17 P 0.725540 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068615 5 C 0.068615 9 C 0.068615 13 C 0.068615 17 P 0.725540 APT charges: 1 1 C -0.269582 2 H 0.068790 3 H 0.068790 4 H 0.068790 5 C -0.269582 6 H 0.068790 7 H 0.068790 8 H 0.068790 9 C -0.269582 10 H 0.068790 11 H 0.068790 12 H 0.068790 13 C -0.269582 14 H 0.068790 15 H 0.068790 16 H 0.068790 17 P 1.252845 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063211 5 C -0.063211 9 C -0.063211 13 C -0.063211 17 P 1.252845 Electronic spatial extent (au): = 603.2699 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= -31.2607 YY= -31.2607 ZZ= -31.2607 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= 1.9967 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9052 YYYY= -246.9052 ZZZZ= -246.9052 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4030 XXZZ= -74.4030 YYZZ= -74.4030 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626441982653D+02 E-N=-1.693503843937D+03 KE= 4.978514266411D+02 Symmetry A KE= 2.853335296289D+02 Symmetry B1 KE= 7.083929900406D+01 Symmetry B2 KE= 7.083929900406D+01 Symmetry B3 KE= 7.083929900406D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342912 106.043711 2 (T2)--O -10.376141 15.881650 3 (T2)--O -10.376141 15.881650 4 (T2)--O -10.376141 15.881650 5 (A1)--O -10.376136 15.882460 6 (A1)--O -6.808309 15.682483 7 (T2)--O -4.969853 14.704899 8 (T2)--O -4.969853 14.704899 9 (T2)--O -4.969853 14.704899 10 (A1)--O -0.992652 1.499327 11 (T2)--O -0.890801 1.374055 12 (T2)--O -0.890801 1.374055 13 (T2)--O -0.890801 1.374055 14 (A1)--O -0.733034 1.627576 15 (T2)--O -0.633684 1.029777 16 (T2)--O -0.633684 1.029777 17 (T2)--O -0.633684 1.029777 18 (E)--O -0.602197 0.965603 19 (E)--O -0.602197 0.965603 20 (T1)--O -0.578712 1.048053 21 (T1)--O -0.578712 1.048053 22 (T1)--O -0.578712 1.048053 23 (T2)--O -0.539284 1.381216 24 (T2)--O -0.539284 1.381216 25 (T2)--O -0.539284 1.381216 26 (T2)--V -0.110122 1.504229 27 (T2)--V -0.110122 1.504229 28 (T2)--V -0.110122 1.504229 29 (A1)--V -0.101495 0.893336 30 (A1)--V -0.051145 2.726285 31 (E)--V -0.041318 0.829261 32 (E)--V -0.041318 0.829261 33 (T2)--V -0.038201 0.863109 34 (T2)--V -0.038201 0.863109 35 (T2)--V -0.038201 0.863109 36 (T2)--V 0.006367 1.143315 37 (T2)--V 0.006367 1.143315 38 (T2)--V 0.006367 1.143315 39 (T1)--V 0.025539 1.012253 40 (T1)--V 0.025539 1.012253 41 (T1)--V 0.025539 1.012253 42 (T2)--V 0.197157 1.952602 43 (T2)--V 0.197157 1.952602 44 (T2)--V 0.197157 1.952602 45 (E)--V 0.247604 1.735149 46 (E)--V 0.247604 1.735149 47 (A1)--V 0.296657 1.650166 48 (T2)--V 0.435832 1.924941 49 (T2)--V 0.435832 1.924941 50 (T2)--V 0.435832 1.924941 51 (T2)--V 0.467496 1.878572 52 (T2)--V 0.467496 1.878572 53 (T2)--V 0.467496 1.878572 54 (A1)--V 0.474052 1.859206 55 (E)--V 0.569725 1.891074 56 (E)--V 0.569725 1.891074 57 (T1)--V 0.576861 1.779328 58 (T1)--V 0.576861 1.779328 59 (T1)--V 0.576861 1.779328 60 (T2)--V 0.685459 2.264718 61 (T2)--V 0.685459 2.264718 62 (T2)--V 0.685459 2.264718 63 (T1)--V 0.697355 2.477588 64 (T1)--V 0.697355 2.477588 65 (T1)--V 0.697355 2.477588 66 (A1)--V 0.711069 2.552043 67 (T2)--V 0.716092 2.657762 68 (T2)--V 0.716092 2.657762 69 (T2)--V 0.716092 2.657762 70 (E)--V 0.741010 2.421967 71 (E)--V 0.741010 2.421967 72 (T2)--V 0.815976 2.752228 73 (T2)--V 0.815976 2.752228 74 (T2)--V 0.815976 2.752228 75 (T2)--V 1.095555 2.254375 76 (T2)--V 1.095555 2.254375 77 (T2)--V 1.095555 2.254375 78 (T1)--V 1.228231 2.454444 79 (T1)--V 1.228231 2.454444 80 (T1)--V 1.228231 2.454444 81 (A1)--V 1.238510 2.315026 82 (E)--V 1.307111 2.553802 83 (E)--V 1.307111 2.553802 84 (T2)--V 1.505606 2.729043 85 (T2)--V 1.505606 2.729043 86 (T2)--V 1.505606 2.729043 87 (A1)--V 1.750877 3.727682 88 (T1)--V 1.852382 2.841554 89 (T1)--V 1.852382 2.841554 90 (T1)--V 1.852382 2.841554 91 (A2)--V 1.853360 2.835632 92 (E)--V 1.874395 3.113490 93 (E)--V 1.874395 3.113490 94 (T2)--V 1.880151 3.197402 95 (T2)--V 1.880151 3.197402 96 (T2)--V 1.880151 3.197402 97 (T1)--V 1.932715 3.277341 98 (T1)--V 1.932715 3.277341 99 (T1)--V 1.932715 3.277341 100 (T2)--V 1.965110 3.590988 101 (T2)--V 1.965110 3.590988 102 (T2)--V 1.965110 3.590988 103 (T1)--V 2.146611 3.208172 104 (T1)--V 2.146611 3.208172 105 (T1)--V 2.146611 3.208172 106 (T2)--V 2.190726 3.327435 107 (T2)--V 2.190726 3.327435 108 (T2)--V 2.190726 3.327435 109 (E)--V 2.193726 3.378677 110 (E)--V 2.193726 3.378677 111 (A1)--V 2.419854 3.507234 112 (T2)--V 2.475296 3.540702 113 (T2)--V 2.475296 3.540702 114 (T2)--V 2.475296 3.540702 115 (E)--V 2.611200 3.783723 116 (E)--V 2.611200 3.783723 117 (T1)--V 2.653507 3.780443 118 (T1)--V 2.653507 3.780443 119 (T1)--V 2.653507 3.780443 120 (T2)--V 2.673724 3.825160 121 (T2)--V 2.673724 3.825160 122 (T2)--V 2.673724 3.825160 123 (A1)--V 2.957978 5.191164 124 (T2)--V 3.006249 4.925394 125 (T2)--V 3.006249 4.925394 126 (T2)--V 3.006249 4.925394 127 (T2)--V 3.224517 5.072845 128 (T2)--V 3.224517 5.072845 129 (T2)--V 3.224517 5.072845 130 (E)--V 3.243221 5.075742 131 (E)--V 3.243221 5.075742 132 (T1)--V 3.251568 5.054866 133 (T1)--V 3.251568 5.054866 134 (T1)--V 3.251568 5.054866 135 (A1)--V 3.349623 10.516304 136 (A1)--V 4.262448 9.986921 137 (T2)--V 4.273325 10.004975 138 (T2)--V 4.273325 10.004975 139 (T2)--V 4.273325 10.004975 Total kinetic energy from orbitals= 4.978514266411D+02 Exact polarizability: 60.538 0.000 60.538 0.000 0.000 60.538 Approx polarizability: 83.312 0.000 83.312 0.000 0.000 83.312 ******************************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 opt3 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 -10.25531 2 C 1 S Val( 2S) 1.20605 -0.52903 3 C 1 S Ryd( 3S) 0.00141 1.00833 4 C 1 S Ryd( 4S) 0.00001 4.10813 5 C 1 px Val( 2p) 1.28198 -0.31705 6 C 1 px Ryd( 3p) 0.00146 0.49002 7 C 1 py Val( 2p) 1.28198 -0.31705 8 C 1 py Ryd( 3p) 0.00146 0.49002 9 C 1 pz Val( 2p) 1.28198 -0.31705 10 C 1 pz Ryd( 3p) 0.00146 0.49002 11 C 1 dxy Ryd( 3d) 0.00094 2.23925 12 C 1 dxz Ryd( 3d) 0.00094 2.23925 13 C 1 dyz Ryd( 3d) 0.00094 2.23925 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75456 15 C 1 dz2 Ryd( 3d) 0.00010 1.75456 16 H 2 S Val( 1S) 0.70111 -0.07626 17 H 2 S Ryd( 2S) 0.00056 0.49629 18 H 2 px Ryd( 2p) 0.00017 2.37134 19 H 2 py Ryd( 2p) 0.00014 2.35292 20 H 2 pz Ryd( 2p) 0.00017 2.37134 21 H 3 S Val( 1S) 0.70111 -0.07626 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00017 2.37134 24 H 3 py Ryd( 2p) 0.00017 2.37134 25 H 3 pz Ryd( 2p) 0.00014 2.35292 26 H 4 S Val( 1S) 0.70111 -0.07626 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00014 2.35292 29 H 4 py Ryd( 2p) 0.00017 2.37134 30 H 4 pz Ryd( 2p) 0.00017 2.37134 31 C 5 S Cor( 1S) 1.99942 -10.25531 32 C 5 S Val( 2S) 1.20605 -0.52903 33 C 5 S Ryd( 3S) 0.00141 1.00833 34 C 5 S Ryd( 4S) 0.00001 4.10813 35 C 5 px Val( 2p) 1.28198 -0.31705 36 C 5 px Ryd( 3p) 0.00146 0.49002 37 C 5 py Val( 2p) 1.28198 -0.31705 38 C 5 py Ryd( 3p) 0.00146 0.49002 39 C 5 pz Val( 2p) 1.28198 -0.31705 40 C 5 pz Ryd( 3p) 0.00146 0.49002 41 C 5 dxy Ryd( 3d) 0.00094 2.23925 42 C 5 dxz Ryd( 3d) 0.00094 2.23925 43 C 5 dyz Ryd( 3d) 0.00094 2.23925 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75456 45 C 5 dz2 Ryd( 3d) 0.00010 1.75456 46 H 6 S Val( 1S) 0.70111 -0.07626 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00017 2.37134 49 H 6 py Ryd( 2p) 0.00014 2.35292 50 H 6 pz Ryd( 2p) 0.00017 2.37134 51 H 7 S Val( 1S) 0.70111 -0.07626 52 H 7 S Ryd( 2S) 0.00056 0.49629 53 H 7 px Ryd( 2p) 0.00017 2.37134 54 H 7 py Ryd( 2p) 0.00017 2.37134 55 H 7 pz Ryd( 2p) 0.00014 2.35292 56 H 8 S Val( 1S) 0.70111 -0.07626 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00014 2.35292 59 H 8 py Ryd( 2p) 0.00017 2.37134 60 H 8 pz Ryd( 2p) 0.00017 2.37134 61 C 9 S Cor( 1S) 1.99942 -10.25531 62 C 9 S Val( 2S) 1.20605 -0.52903 63 C 9 S Ryd( 3S) 0.00141 1.00833 64 C 9 S Ryd( 4S) 0.00001 4.10813 65 C 9 px Val( 2p) 1.28198 -0.31705 66 C 9 px Ryd( 3p) 0.00146 0.49002 67 C 9 py Val( 2p) 1.28198 -0.31705 68 C 9 py Ryd( 3p) 0.00146 0.49002 69 C 9 pz Val( 2p) 1.28198 -0.31705 70 C 9 pz Ryd( 3p) 0.00146 0.49002 71 C 9 dxy Ryd( 3d) 0.00094 2.23925 72 C 9 dxz Ryd( 3d) 0.00094 2.23925 73 C 9 dyz Ryd( 3d) 0.00094 2.23925 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75456 75 C 9 dz2 Ryd( 3d) 0.00010 1.75456 76 H 10 S Val( 1S) 0.70111 -0.07626 77 H 10 S Ryd( 2S) 0.00056 0.49629 78 H 10 px Ryd( 2p) 0.00014 2.35292 79 H 10 py Ryd( 2p) 0.00017 2.37134 80 H 10 pz Ryd( 2p) 0.00017 2.37134 81 H 11 S Val( 1S) 0.70111 -0.07626 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00017 2.37134 84 H 11 py Ryd( 2p) 0.00014 2.35292 85 H 11 pz Ryd( 2p) 0.00017 2.37134 86 H 12 S Val( 1S) 0.70111 -0.07626 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00017 2.37134 89 H 12 py Ryd( 2p) 0.00017 2.37134 90 H 12 pz Ryd( 2p) 0.00014 2.35292 91 C 13 S Cor( 1S) 1.99942 -10.25531 92 C 13 S Val( 2S) 1.20605 -0.52903 93 C 13 S Ryd( 3S) 0.00141 1.00833 94 C 13 S Ryd( 4S) 0.00001 4.10813 95 C 13 px Val( 2p) 1.28198 -0.31705 96 C 13 px Ryd( 3p) 0.00146 0.49002 97 C 13 py Val( 2p) 1.28198 -0.31705 98 C 13 py Ryd( 3p) 0.00146 0.49002 99 C 13 pz Val( 2p) 1.28198 -0.31705 100 C 13 pz Ryd( 3p) 0.00146 0.49002 101 C 13 dxy Ryd( 3d) 0.00094 2.23925 102 C 13 dxz Ryd( 3d) 0.00094 2.23925 103 C 13 dyz Ryd( 3d) 0.00094 2.23925 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75456 105 C 13 dz2 Ryd( 3d) 0.00010 1.75456 106 H 14 S Val( 1S) 0.70111 -0.07626 107 H 14 S Ryd( 2S) 0.00056 0.49629 108 H 14 px Ryd( 2p) 0.00017 2.37134 109 H 14 py Ryd( 2p) 0.00017 2.37134 110 H 14 pz Ryd( 2p) 0.00014 2.35292 111 H 15 S Val( 1S) 0.70111 -0.07626 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00014 2.35292 114 H 15 py Ryd( 2p) 0.00017 2.37134 115 H 15 pz Ryd( 2p) 0.00017 2.37134 116 H 16 S Val( 1S) 0.70111 -0.07626 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00017 2.37134 119 H 16 py Ryd( 2p) 0.00014 2.35292 120 H 16 pz Ryd( 2p) 0.00017 2.37134 121 P 17 S Cor( 1S) 2.00000 -76.49189 122 P 17 S Cor( 2S) 1.99865 -7.46645 123 P 17 S Val( 3S) 1.03711 -0.56897 124 P 17 S Ryd( 4S) 0.00204 0.50105 125 P 17 S Ryd( 5S) 0.00000 3.25235 126 P 17 px Cor( 2p) 1.99983 -4.96024 127 P 17 px Val( 3p) 0.75046 -0.24749 128 P 17 px Ryd( 4p) 0.00056 0.22886 129 P 17 py Cor( 2p) 1.99983 -4.96024 130 P 17 py Val( 3p) 0.75046 -0.24749 131 P 17 py Ryd( 4p) 0.00056 0.22886 132 P 17 pz Cor( 2p) 1.99983 -4.96024 133 P 17 pz Val( 3p) 0.75046 -0.24749 134 P 17 pz Ryd( 4p) 0.00056 0.22886 135 P 17 dxy Ryd( 3d) 0.01133 0.87813 136 P 17 dxz Ryd( 3d) 0.01133 0.87813 137 P 17 dyz Ryd( 3d) 0.01133 0.87813 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65121 139 P 17 dz2 Ryd( 3d) 0.00448 0.65121 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 -1.06022 1.99942 5.05198 0.00882 7.06022 H 2 0.29785 0.00000 0.70111 0.00104 0.70215 H 3 0.29785 0.00000 0.70111 0.00104 0.70215 H 4 0.29785 0.00000 0.70111 0.00104 0.70215 C 5 -1.06022 1.99942 5.05198 0.00882 7.06022 H 6 0.29785 0.00000 0.70111 0.00104 0.70215 H 7 0.29785 0.00000 0.70111 0.00104 0.70215 H 8 0.29785 0.00000 0.70111 0.00104 0.70215 C 9 -1.06022 1.99942 5.05198 0.00882 7.06022 H 10 0.29785 0.00000 0.70111 0.00104 0.70215 H 11 0.29785 0.00000 0.70111 0.00104 0.70215 H 12 0.29785 0.00000 0.70111 0.00104 0.70215 C 13 -1.06022 1.99942 5.05198 0.00882 7.06022 H 14 0.29785 0.00000 0.70111 0.00104 0.70215 H 15 0.29785 0.00000 0.70111 0.00104 0.70215 H 16 0.29785 0.00000 0.70111 0.00104 0.70215 P 17 1.66671 9.99814 3.28849 0.04666 13.33329 ======================================================================= * Total * 1.00000 17.99581 31.90974 0.09446 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90974 ( 99.7179% of 32) Natural Minimal Basis 49.90554 ( 99.8111% of 50) Natural Rydberg Basis 0.09446 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72330 0.27670 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 31.72750 ( 99.148% of 32) ================== ============================ Total Lewis 49.72330 ( 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 0.27670 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4991 0.0144 0.5006 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4991 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4991 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.21%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4991 -0.0144 0.5006 0.0117 -0.0122 -0.0100 0.0122 -0.0051 -0.0029 ( 35.21%) 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 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4991 0.0144 0.0100 0.0122 0.0122 0.0000 0.0059 ( 35.21%) 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 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4991 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0100 0.0051 -0.0029 ( 35.21%) 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 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4991 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0100 0.0051 -0.0029 ( 35.21%) 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 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4991 0.0144 -0.5006 -0.0117 0.0122 0.0100 0.0122 -0.0051 -0.0029 ( 35.21%) 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 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4991 -0.0144 -0.0100 -0.0122 0.0122 0.0000 0.0059 ( 35.21%) 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 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4991 -0.0144 -0.0100 0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 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 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4991 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0100 0.0051 -0.0029 ( 35.21%) 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 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4991 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 -0.0122 -0.0051 -0.0029 ( 35.21%) 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 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.14%)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( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1782 -0.1752 0.1435 0.0021 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2040 -0.0994 -0.1047 0.0021 -0.1435 29. (0.00016) RY*( 4) C 1 s( 23.41%)p 2.42( 56.60%)d 0.85( 20.00%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4340 0.0164 -0.4340 0.0164 -0.4340 0.2582 0.2582 0.2582 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%)d50.82( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.79( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 -0.0988 -0.1667 -0.0988 37. (0.00007) RY*( 2) H 2 s( 4.55%)p20.97( 95.45%) 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 0.9761 -0.0988 -0.0988 -0.1667 41. (0.00007) RY*( 2) H 3 s( 4.55%)p20.97( 95.45%) 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 0.9761 -0.1667 -0.0988 -0.0988 45. (0.00007) RY*( 2) H 4 s( 4.55%)p20.97( 95.45%) 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( 61.14%)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( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1782 -0.1752 -0.1435 -0.0021 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2040 0.0994 0.1047 0.0021 -0.1435 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.60%)d 0.85( 20.00%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4340 -0.0164 0.4340 0.0164 -0.4340 0.2582 -0.2582 -0.2582 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%)d50.82( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.79( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.0988 0.1667 -0.0988 59. (0.00007) RY*( 2) H 6 s( 4.55%)p20.97( 95.45%) 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 0.9761 0.0988 0.0988 -0.1667 63. (0.00007) RY*( 2) H 7 s( 4.55%)p20.97( 95.45%) 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 0.9761 0.1667 0.0988 -0.0988 67. (0.00007) RY*( 2) H 8 s( 4.55%)p20.97( 95.45%) 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( 61.14%)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( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1782 0.1752 0.1435 0.0021 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2040 0.0994 -0.1047 -0.0021 0.1435 73. (0.00016) RY*( 4) C 9 s( 23.41%)p 2.42( 56.60%)d 0.85( 20.00%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4340 0.0164 -0.4340 -0.0164 0.4340 -0.2582 0.2582 -0.2582 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%)d50.82( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.79( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.1667 -0.0988 0.0988 81. (0.00007) RY*( 2) H 10 s( 4.55%)p20.97( 95.45%) 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 0.9761 0.0988 -0.1667 0.0988 85. (0.00007) RY*( 2) H 11 s( 4.55%)p20.97( 95.45%) 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 0.9761 0.0988 -0.0988 0.1667 89. (0.00007) RY*( 2) H 12 s( 4.55%)p20.97( 95.45%) 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( 61.14%)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( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1782 0.1752 -0.1435 -0.0021 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2040 -0.0994 0.1047 -0.0021 0.1435 95. (0.00016) RY*( 4) C 13 s( 23.41%)p 2.42( 56.60%)d 0.85( 20.00%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4340 -0.0164 0.4340 -0.0164 0.4340 -0.2582 -0.2582 0.2582 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%)d50.82( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.79( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 -0.0988 0.0988 0.1667 103. (0.00007) RY*( 2) H 14 s( 4.55%)p20.97( 95.45%) 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 0.9761 -0.1667 0.0988 0.0988 107. (0.00007) RY*( 2) H 15 s( 4.55%)p20.97( 95.45%) 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 0.9761 -0.0988 0.1667 0.0988 111. (0.00007) RY*( 2) H 16 s( 4.55%)p20.97( 95.45%) 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( 2.62%)d37.24( 97.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1222 0.9868 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.62%)d37.24( 97.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1222 0.0000 0.0000 0.0000 0.0000 0.9868 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.62%)d37.24( 97.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9868 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 0.02( 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 0.1216 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.02( 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 0.1216 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.02( 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 0.1216 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 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4991 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4991 -0.0144 -0.0100 0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4991 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0100 -0.0051 0.0029 ( 64.79%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 0.6359* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4991 0.0144 -0.5006 -0.0117 0.0122 0.0100 -0.0122 0.0051 0.0029 ( 64.79%) -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 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4991 -0.0144 -0.0100 -0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -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 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4991 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0100 -0.0051 0.0029 ( 64.79%) -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 ( 40.43%) 0.6359* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4991 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0100 -0.0051 0.0029 ( 64.79%) -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 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4991 -0.0144 0.5006 0.0117 -0.0122 -0.0100 -0.0122 0.0051 0.0029 ( 64.79%) -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 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4991 0.0144 0.0100 0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -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 ( 40.43%) 0.6359* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4991 0.0144 0.0100 -0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -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 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4991 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0100 -0.0051 0.0029 ( 64.79%) -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 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4991 0.0144 0.5006 0.0117 -0.0122 0.0100 0.0122 0.0051 0.0029 ( 64.79%) -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 ( 40.43%) 0.6359* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 315.5 54.0 316.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.5 126.0 226.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.5 126.0 43.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /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 1.59 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /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 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /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 1.59 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 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 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 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69142 135(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69142 131(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69142 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78606 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69142 139(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69142 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69142 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78606 127(g),135(g),139(g),125(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69142 131(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69142 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69142 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78606 127(g),131(g),139(g),124(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69142 135(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69142 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69142 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78606 127(g),131(g),135(g),126(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25530 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25530 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25530 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25530 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49189 22. CR ( 2) P 17 1.99865 -7.46620 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96024 24. CR ( 4) P 17 1.99983 -4.96024 25. CR ( 5) P 17 1.99983 -4.96024 26. RY*( 1) C 1 0.00114 0.96547 27. RY*( 2) C 1 0.00094 0.65368 28. RY*( 3) C 1 0.00094 0.65368 29. RY*( 4) C 1 0.00016 0.83868 30. RY*( 5) C 1 0.00001 4.05524 31. RY*( 6) C 1 0.00001 2.03294 32. RY*( 7) C 1 0.00001 2.04843 33. RY*( 8) C 1 0.00001 2.05963 34. RY*( 9) C 1 0.00001 1.74770 35. RY*( 10) C 1 0.00001 1.74766 36. RY*( 1) H 2 0.00059 0.56833 37. RY*( 2) H 2 0.00007 2.06294 38. RY*( 3) H 2 0.00005 2.14034 39. RY*( 4) H 2 0.00000 2.81556 40. RY*( 1) H 3 0.00059 0.56833 41. RY*( 2) H 3 0.00007 2.06294 42. RY*( 3) H 3 0.00005 2.14034 43. RY*( 4) H 3 0.00000 2.81556 44. RY*( 1) H 4 0.00059 0.56833 45. RY*( 2) H 4 0.00007 2.06294 46. RY*( 3) H 4 0.00005 2.14034 47. RY*( 4) H 4 0.00000 2.81556 48. RY*( 1) C 5 0.00114 0.96547 49. RY*( 2) C 5 0.00094 0.65368 50. RY*( 3) C 5 0.00094 0.65368 51. RY*( 4) C 5 0.00016 0.83868 52. RY*( 5) C 5 0.00001 4.05524 53. RY*( 6) C 5 0.00001 2.03294 54. RY*( 7) C 5 0.00001 2.04843 55. RY*( 8) C 5 0.00001 2.05963 56. RY*( 9) C 5 0.00001 1.74770 57. RY*( 10) C 5 0.00001 1.74766 58. RY*( 1) H 6 0.00059 0.56833 59. RY*( 2) H 6 0.00007 2.06294 60. RY*( 3) H 6 0.00005 2.14034 61. RY*( 4) H 6 0.00000 2.81556 62. RY*( 1) H 7 0.00059 0.56833 63. RY*( 2) H 7 0.00007 2.06294 64. RY*( 3) H 7 0.00005 2.14034 65. RY*( 4) H 7 0.00000 2.81556 66. RY*( 1) H 8 0.00059 0.56833 67. RY*( 2) H 8 0.00007 2.06294 68. RY*( 3) H 8 0.00005 2.14034 69. RY*( 4) H 8 0.00000 2.81556 70. RY*( 1) C 9 0.00114 0.96547 71. RY*( 2) C 9 0.00094 0.65368 72. RY*( 3) C 9 0.00094 0.65368 73. RY*( 4) C 9 0.00016 0.83868 74. RY*( 5) C 9 0.00001 4.05524 75. RY*( 6) C 9 0.00001 2.03294 76. RY*( 7) C 9 0.00001 2.04843 77. RY*( 8) C 9 0.00001 2.05963 78. RY*( 9) C 9 0.00001 1.74770 79. RY*( 10) C 9 0.00001 1.74766 80. RY*( 1) H 10 0.00059 0.56833 81. RY*( 2) H 10 0.00007 2.06294 82. RY*( 3) H 10 0.00005 2.14034 83. RY*( 4) H 10 0.00000 2.81556 84. RY*( 1) H 11 0.00059 0.56833 85. RY*( 2) H 11 0.00007 2.06294 86. RY*( 3) H 11 0.00005 2.14034 87. RY*( 4) H 11 0.00000 2.81556 88. RY*( 1) H 12 0.00059 0.56833 89. RY*( 2) H 12 0.00007 2.06294 90. RY*( 3) H 12 0.00005 2.14034 91. RY*( 4) H 12 0.00000 2.81556 92. RY*( 1) C 13 0.00114 0.96547 93. RY*( 2) C 13 0.00094 0.65368 94. RY*( 3) C 13 0.00094 0.65368 95. RY*( 4) C 13 0.00016 0.83868 96. RY*( 5) C 13 0.00001 4.05524 97. RY*( 6) C 13 0.00001 2.03294 98. RY*( 7) C 13 0.00001 2.04843 99. RY*( 8) C 13 0.00001 2.05963 100. RY*( 9) C 13 0.00001 1.74770 101. RY*( 10) C 13 0.00001 1.74766 102. RY*( 1) H 14 0.00059 0.56833 103. RY*( 2) H 14 0.00007 2.06294 104. RY*( 3) H 14 0.00005 2.14034 105. RY*( 4) H 14 0.00000 2.81556 106. RY*( 1) H 15 0.00059 0.56833 107. RY*( 2) H 15 0.00007 2.06294 108. RY*( 3) H 15 0.00005 2.14034 109. RY*( 4) H 15 0.00000 2.81556 110. RY*( 1) H 16 0.00059 0.56833 111. RY*( 2) H 16 0.00007 2.06294 112. RY*( 3) H 16 0.00005 2.14034 113. RY*( 4) H 16 0.00000 2.81556 114. RY*( 1) P 17 0.00546 0.85480 115. RY*( 2) P 17 0.00546 0.85480 116. RY*( 3) P 17 0.00546 0.85480 117. RY*( 4) P 17 0.00448 0.65121 118. RY*( 5) P 17 0.00448 0.65121 119. RY*( 6) P 17 0.00204 0.50078 120. RY*( 7) P 17 0.00048 0.22988 121. RY*( 8) P 17 0.00048 0.22988 122. RY*( 9) P 17 0.00048 0.22988 123. RY*( 10) P 17 0.00000 3.25235 124. BD*( 1) C 1 - H 2 0.00439 0.27753 125. BD*( 1) C 1 - H 3 0.00439 0.27753 126. BD*( 1) C 1 - H 4 0.00439 0.27753 127. BD*( 1) C 1 - P 17 0.04344 0.03212 128. BD*( 1) C 5 - H 6 0.00439 0.27753 129. BD*( 1) C 5 - H 7 0.00439 0.27753 130. BD*( 1) C 5 - H 8 0.00439 0.27753 131. BD*( 1) C 5 - P 17 0.04344 0.03212 132. BD*( 1) C 9 - H 10 0.00439 0.27753 133. BD*( 1) C 9 - H 11 0.00439 0.27753 134. BD*( 1) C 9 - H 12 0.00439 0.27753 135. BD*( 1) C 9 - P 17 0.04344 0.03212 136. BD*( 1) C 13 - H 14 0.00439 0.27753 137. BD*( 1) C 13 - H 15 0.00439 0.27753 138. BD*( 1) C 13 - H 16 0.00439 0.27753 139. BD*( 1) C 13 - P 17 0.04344 0.03212 ------------------------------- Total Lewis 49.72330 ( 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 --- 0.0023 0.0028 0.0034 26.5719 26.5719 26.5719 Low frequencies --- 161.5135 195.9051 195.9051 Diagonal vibrational polarizability: 3.5288255 3.5288256 3.5288255 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 161.5135 195.9050 195.9050 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0155 0.0232 0.0232 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 0.01 2 1 0.20 0.00 -0.20 0.00 -0.04 0.00 -0.30 0.00 0.30 3 1 -0.20 0.20 0.00 0.02 -0.02 0.02 0.28 -0.28 0.02 4 1 0.00 -0.20 0.20 0.02 -0.02 0.02 -0.02 0.28 -0.28 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.01 6 1 -0.20 0.00 -0.20 -0.30 0.00 -0.30 0.00 -0.04 -0.01 7 1 0.20 -0.20 0.00 0.28 -0.28 -0.02 0.02 -0.03 -0.02 8 1 0.00 0.20 0.20 -0.02 0.28 0.28 0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 0.00 0.01 10 1 0.00 -0.20 -0.20 0.02 0.03 0.02 -0.02 -0.28 -0.28 11 1 -0.20 0.00 0.20 0.01 0.04 0.00 -0.30 0.00 0.30 12 1 0.20 0.20 0.00 0.01 0.01 0.02 0.28 0.28 0.02 13 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 -0.01 14 1 -0.20 -0.20 0.00 0.28 0.28 -0.02 0.02 0.02 -0.02 15 1 0.00 0.20 -0.20 -0.02 -0.28 0.28 0.02 0.02 -0.02 16 1 0.20 0.00 0.20 -0.30 0.00 -0.30 0.00 0.04 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 195.9050 223.2179 223.2179 Red. masses -- 1.0255 2.3421 2.3421 Frc consts -- 0.0232 0.0688 0.0688 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.14 -0.07 -0.12 0.00 0.12 2 1 0.18 0.00 -0.18 0.00 0.29 0.00 -0.17 0.00 0.17 3 1 -0.21 0.21 0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 4 1 -0.03 -0.21 0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.08 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 0.18 0.00 0.18 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.21 0.21 -0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 8 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.08 9 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 10 1 0.03 -0.21 -0.22 0.15 0.15 0.15 0.25 -0.09 -0.08 11 1 -0.19 0.00 0.19 0.00 0.29 0.00 0.17 0.00 -0.17 12 1 0.22 0.21 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 13 6 0.01 0.00 0.01 -0.07 -0.14 0.07 -0.12 0.00 -0.12 14 1 0.22 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 15 1 0.03 -0.21 0.22 -0.15 -0.15 0.15 -0.25 0.09 -0.08 16 1 -0.19 0.00 -0.19 0.00 -0.29 0.00 -0.17 0.00 -0.17 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 271.2247 271.2247 271.2247 Red. masses -- 2.4783 2.4783 2.4783 Frc consts -- 0.1074 0.1074 0.1074 IR Inten -- 1.7700 1.7700 1.7700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.10 0.03 0.14 0.03 -0.11 0.00 0.11 2 1 0.00 0.25 0.00 0.10 0.28 0.10 -0.18 0.00 0.18 3 1 -0.20 0.06 -0.19 -0.05 0.14 -0.04 -0.04 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.04 0.14 -0.05 -0.31 -0.14 0.04 5 6 -0.10 0.05 0.10 -0.11 0.00 -0.10 0.03 0.14 -0.03 6 1 0.00 0.25 0.01 -0.18 0.00 -0.18 0.10 0.27 -0.10 7 1 -0.20 0.06 0.20 -0.05 0.14 -0.31 -0.04 0.14 0.04 8 1 -0.19 0.06 0.20 -0.32 -0.14 -0.04 -0.04 0.14 0.04 9 6 0.10 0.05 0.10 0.03 -0.14 0.03 -0.11 0.00 0.11 10 1 0.19 0.06 0.20 -0.04 -0.14 -0.04 -0.31 0.14 0.04 11 1 0.00 0.26 0.00 0.10 -0.27 0.10 -0.18 0.00 0.18 12 1 0.20 0.06 0.19 -0.04 -0.14 -0.04 -0.04 -0.14 0.31 13 6 0.10 0.05 -0.10 -0.10 0.00 -0.11 0.03 -0.14 -0.03 14 1 0.20 0.06 -0.19 -0.04 -0.14 -0.32 -0.04 -0.14 0.04 15 1 0.20 0.06 -0.20 -0.31 0.14 -0.05 -0.04 -0.14 0.04 16 1 0.01 0.25 0.00 -0.18 0.01 -0.18 0.10 -0.27 -0.10 17 15 0.00 -0.13 0.00 0.09 0.00 0.09 0.09 0.00 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.1378 756.0136 756.0136 Red. masses -- 3.9108 3.5925 3.5925 Frc consts -- 0.8690 1.2098 1.2098 IR Inten -- 0.0000 4.2888 4.2888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.07 -0.01 -0.07 0.17 0.19 0.18 2 1 -0.14 -0.14 -0.14 -0.19 -0.26 -0.19 0.14 0.12 0.14 3 1 -0.14 -0.14 -0.14 0.07 -0.04 0.05 0.22 0.18 0.21 4 1 -0.14 -0.14 -0.14 0.05 -0.04 0.07 0.22 0.19 0.22 5 6 0.15 0.15 -0.15 -0.13 -0.07 0.11 0.01 0.03 -0.08 6 1 0.14 0.14 -0.14 -0.19 -0.27 0.24 0.14 0.09 -0.01 7 1 0.14 0.14 -0.14 -0.03 -0.14 0.08 -0.08 -0.11 0.16 8 1 0.14 0.14 -0.14 0.04 -0.04 -0.03 0.19 0.19 -0.10 9 6 0.15 -0.15 0.15 0.16 -0.13 0.16 0.09 -0.14 0.09 10 1 0.14 -0.14 0.14 0.09 -0.15 0.08 0.20 -0.13 0.22 11 1 0.14 -0.14 0.14 0.24 -0.28 0.24 0.00 0.06 -0.01 12 1 0.14 -0.14 0.14 0.08 -0.15 0.09 0.21 -0.12 0.19 13 6 -0.15 0.15 0.15 0.11 -0.07 -0.13 -0.07 0.02 0.00 14 1 -0.14 0.14 0.14 -0.02 -0.04 0.04 -0.08 0.18 0.17 15 1 -0.14 0.14 0.14 0.08 -0.14 -0.04 0.17 -0.12 -0.09 16 1 -0.14 0.14 0.14 0.24 -0.27 -0.20 -0.01 0.09 0.13 17 15 0.00 0.00 0.00 -0.04 0.17 -0.04 -0.12 -0.06 -0.12 13 14 15 T2 T1 T1 Frequencies -- 756.0136 823.9609 823.9609 Red. masses -- 3.5925 1.1712 1.1712 Frc consts -- 1.2098 0.4685 0.4685 IR Inten -- 4.2888 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 -0.04 0.03 0.01 0.01 -0.05 0.04 2 1 0.06 0.00 -0.07 -0.04 -0.16 -0.16 0.23 0.30 0.17 3 1 -0.10 -0.16 -0.19 0.04 -0.13 -0.07 -0.23 -0.07 -0.23 4 1 0.18 0.15 0.09 0.23 0.13 0.16 -0.07 0.07 -0.16 5 6 0.14 0.18 -0.14 0.04 -0.05 -0.01 -0.01 -0.03 -0.04 6 1 0.07 0.03 -0.07 0.16 0.30 -0.23 0.16 0.16 -0.04 7 1 0.23 0.17 -0.22 -0.16 0.07 0.07 -0.16 -0.13 0.23 8 1 0.21 0.16 -0.23 -0.23 -0.07 0.23 0.07 0.13 0.04 9 6 -0.04 0.00 0.03 -0.04 -0.03 0.01 0.01 0.05 0.04 10 1 0.18 -0.15 0.09 0.23 -0.14 0.16 -0.07 -0.07 -0.16 11 1 0.06 0.00 -0.07 -0.04 0.16 -0.16 0.23 -0.30 0.16 12 1 -0.10 0.16 -0.19 0.04 0.13 -0.07 -0.23 0.07 -0.23 13 6 0.14 -0.18 -0.14 0.04 0.05 -0.01 -0.01 0.03 -0.04 14 1 0.23 -0.17 -0.22 -0.16 -0.07 0.07 -0.16 0.14 0.23 15 1 0.21 -0.16 -0.23 -0.23 0.07 0.23 0.07 -0.13 0.04 16 1 0.07 -0.03 -0.08 0.17 -0.30 -0.23 0.16 -0.16 -0.04 17 15 -0.12 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.9609 973.4566 973.4567 Red. masses -- 1.1712 1.2985 1.2985 Frc consts -- 0.4685 0.7250 0.7250 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.06 0.00 -0.06 0.03 -0.07 0.03 2 1 0.11 0.00 -0.11 -0.10 0.00 0.10 0.19 0.26 0.19 3 1 -0.11 -0.21 -0.24 0.12 0.22 0.23 -0.18 -0.01 -0.13 4 1 0.24 0.21 0.11 -0.23 -0.22 -0.12 -0.13 -0.01 -0.18 5 6 -0.04 0.00 -0.04 -0.06 0.00 -0.06 -0.03 0.07 0.03 6 1 0.11 0.00 0.10 0.10 0.00 0.10 -0.19 -0.26 0.19 7 1 -0.11 -0.21 0.24 -0.12 -0.22 0.23 0.18 0.01 -0.13 8 1 0.24 0.21 -0.11 0.23 0.22 -0.12 0.13 0.01 -0.18 9 6 0.04 0.00 -0.04 -0.06 0.00 0.06 -0.03 -0.07 -0.03 10 1 -0.24 0.21 -0.11 0.23 -0.22 0.12 0.13 -0.01 0.18 11 1 -0.11 0.00 0.11 0.10 0.00 -0.10 -0.19 0.26 -0.19 12 1 0.11 -0.21 0.24 -0.12 0.22 -0.23 0.18 -0.01 0.13 13 6 0.04 0.00 0.04 0.06 0.00 0.06 0.03 0.07 -0.03 14 1 0.11 -0.21 -0.24 0.12 -0.22 -0.23 -0.18 0.01 0.13 15 1 -0.24 0.21 0.11 -0.23 0.22 0.12 -0.13 0.01 0.18 16 1 -0.10 0.00 -0.11 -0.10 0.00 -0.10 0.19 -0.26 -0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2905 1013.2905 1013.2905 Red. masses -- 1.5922 1.5922 1.5922 Frc consts -- 0.9632 0.9632 0.9632 IR Inten -- 77.7616 77.7616 77.7616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.07 -0.02 0.08 -0.03 0.04 -0.02 0.04 2 1 0.13 -0.01 -0.15 -0.19 -0.25 -0.18 0.14 0.19 0.14 3 1 -0.12 -0.27 -0.26 0.22 0.02 0.16 -0.09 0.03 -0.04 4 1 0.27 0.27 0.13 0.14 0.00 0.21 -0.05 0.03 -0.09 5 6 -0.04 0.04 0.04 -0.03 0.08 0.01 0.07 0.01 0.07 6 1 -0.16 -0.22 0.16 -0.15 -0.22 0.17 -0.16 -0.02 -0.12 7 1 0.12 -0.03 -0.06 0.19 -0.01 -0.12 0.14 0.27 -0.28 8 1 0.07 -0.03 -0.12 0.17 0.04 -0.21 -0.25 -0.26 0.11 9 6 -0.07 0.00 0.07 0.02 0.08 0.02 0.04 0.04 0.04 10 1 0.26 -0.27 0.12 -0.15 0.02 -0.20 -0.07 -0.03 -0.13 11 1 0.15 -0.01 -0.13 0.15 -0.21 0.16 0.17 -0.23 0.17 12 1 -0.13 0.27 -0.27 -0.19 0.00 -0.13 -0.13 -0.03 -0.07 13 6 -0.04 -0.03 0.04 0.02 0.08 -0.03 0.07 0.01 0.07 14 1 0.10 0.03 -0.05 -0.22 0.03 0.17 0.11 -0.26 -0.25 15 1 0.05 0.03 -0.10 -0.12 -0.02 0.20 -0.28 0.27 0.14 16 1 -0.15 0.20 0.15 0.19 -0.24 -0.16 -0.12 -0.02 -0.16 17 15 0.07 0.00 -0.07 0.00 -0.09 0.01 -0.07 -0.01 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1362.0876 1362.0876 1362.0876 Red. masses -- 1.2053 1.2053 1.2053 Frc consts -- 1.3175 1.3175 1.3175 IR Inten -- 20.9618 20.9618 20.9618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.05 -0.01 0.00 0.00 -0.04 -0.05 -0.04 2 1 0.14 0.32 0.14 0.03 0.02 -0.01 0.12 0.27 0.12 3 1 0.15 0.13 0.32 0.01 0.00 0.02 0.11 0.13 0.27 4 1 0.32 0.13 0.15 0.02 0.02 0.00 0.28 0.13 0.11 5 6 0.00 0.00 -0.01 -0.06 -0.06 0.06 -0.03 -0.04 0.03 6 1 0.01 -0.02 0.03 0.16 0.37 -0.16 0.10 0.21 -0.09 7 1 0.00 -0.02 0.02 0.16 0.15 -0.36 0.08 0.10 -0.22 8 1 -0.02 0.00 0.01 0.36 0.15 -0.16 0.22 0.11 -0.08 9 6 -0.06 0.06 -0.06 0.00 0.00 0.01 0.03 -0.04 0.03 10 1 0.36 -0.15 0.17 -0.02 0.00 -0.01 -0.21 0.10 -0.08 11 1 0.16 -0.37 0.16 0.01 0.02 -0.03 -0.09 0.21 -0.09 12 1 0.17 -0.15 0.36 0.00 0.02 -0.01 -0.08 0.10 -0.21 13 6 -0.01 0.00 0.00 -0.05 0.05 0.05 0.04 -0.05 -0.04 14 1 0.02 0.00 -0.03 0.15 -0.13 -0.32 -0.10 0.13 0.27 15 1 0.02 -0.02 0.00 0.32 -0.13 -0.15 -0.27 0.13 0.10 16 1 0.03 -0.02 0.01 0.14 -0.33 -0.14 -0.12 0.27 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 -- 1389.2505 1454.3346 1454.3346 Red. masses -- 1.1843 1.0489 1.0489 Frc consts -- 1.3468 1.3072 1.3072 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.02 -0.02 -0.01 0.01 -0.03 0.02 2 1 0.11 0.24 0.11 -0.19 -0.10 0.12 0.03 -0.17 -0.16 3 1 0.11 0.11 0.24 -0.23 0.20 -0.04 -0.14 0.24 0.14 4 1 0.24 0.11 0.11 0.14 0.11 -0.01 0.04 0.29 -0.27 5 6 0.04 0.04 -0.04 -0.02 0.03 0.01 -0.01 -0.02 -0.02 6 1 -0.11 -0.24 0.11 0.16 0.17 0.03 0.12 -0.10 0.20 7 1 -0.11 -0.11 0.24 0.27 -0.29 0.04 -0.01 0.11 -0.14 8 1 -0.24 -0.11 0.11 -0.14 -0.24 -0.14 -0.04 0.20 0.23 9 6 0.04 -0.04 0.04 0.02 0.02 -0.01 0.01 0.03 0.02 10 1 -0.24 0.11 -0.11 0.14 -0.11 -0.01 0.04 -0.29 -0.27 11 1 -0.11 0.24 -0.11 -0.20 0.10 0.12 0.02 0.17 -0.16 12 1 -0.11 0.11 -0.24 -0.23 -0.20 -0.04 -0.14 -0.24 0.14 13 6 -0.04 0.04 0.04 -0.02 -0.03 0.01 -0.01 0.02 -0.02 14 1 0.11 -0.11 -0.24 0.27 0.29 0.04 -0.01 -0.11 -0.14 15 1 0.24 -0.11 -0.11 -0.14 0.24 -0.14 -0.04 -0.20 0.23 16 1 0.11 -0.24 -0.11 0.16 -0.17 0.02 0.12 0.10 0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1454.3346 1461.7956 1461.7956 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3072 1.3133 1.3133 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.02 0.00 -0.02 -0.01 0.02 -0.01 2 1 0.26 0.00 -0.26 -0.26 0.00 0.25 0.07 0.17 0.07 3 1 0.18 -0.08 0.14 -0.18 0.07 -0.14 0.19 -0.25 -0.08 4 1 -0.14 0.07 -0.18 0.14 -0.07 0.18 -0.08 -0.25 0.19 5 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.01 -0.02 -0.01 6 1 0.25 0.00 0.25 0.26 0.00 0.25 -0.07 -0.17 0.07 7 1 0.18 -0.07 -0.14 0.18 -0.07 -0.14 -0.19 0.25 -0.08 8 1 -0.14 0.07 0.18 -0.14 0.07 0.18 0.08 0.25 0.19 9 6 0.02 0.00 -0.02 -0.02 0.00 0.02 0.01 0.02 0.01 10 1 0.14 0.08 0.18 -0.14 -0.07 -0.18 0.08 -0.25 -0.19 11 1 -0.26 0.00 0.26 0.26 0.00 -0.25 -0.07 0.17 -0.07 12 1 -0.18 -0.07 -0.14 0.18 0.07 0.14 -0.19 -0.25 0.08 13 6 0.02 0.00 0.02 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.18 -0.08 0.14 -0.18 -0.07 0.14 0.19 0.25 0.08 15 1 0.14 0.08 -0.18 0.14 0.07 -0.18 -0.08 0.25 -0.19 16 1 -0.26 0.00 -0.26 -0.26 0.00 -0.25 0.07 -0.17 -0.07 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.2584 1481.2584 1481.2584 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3458 1.3458 1.3458 IR Inten -- 25.5334 25.5334 25.5334 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 2 1 -0.31 0.00 0.31 -0.04 -0.12 -0.05 -0.07 -0.18 -0.07 3 1 -0.23 0.08 -0.18 -0.13 0.20 0.08 -0.18 0.24 0.07 4 1 0.18 -0.08 0.23 0.08 0.20 -0.14 0.07 0.24 -0.18 5 6 0.01 -0.02 0.00 0.02 0.00 0.02 0.01 -0.02 -0.01 6 1 -0.05 -0.11 0.04 -0.31 -0.01 -0.30 -0.06 -0.18 0.09 7 1 -0.13 0.18 -0.07 -0.24 0.09 0.18 -0.17 0.24 -0.09 8 1 0.08 0.18 0.12 0.19 -0.07 -0.22 0.07 0.25 0.20 9 6 0.02 0.00 -0.02 0.00 0.02 0.00 -0.01 -0.02 -0.01 10 1 0.19 0.07 0.22 0.07 -0.17 -0.12 -0.08 0.26 0.20 11 1 -0.31 0.00 0.31 -0.03 0.10 -0.05 0.07 -0.19 0.08 12 1 -0.23 -0.09 -0.18 -0.11 -0.17 0.07 0.19 0.26 -0.08 13 6 0.01 0.02 0.00 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.13 -0.19 -0.07 -0.21 -0.06 0.19 0.20 0.25 0.06 15 1 0.08 -0.18 0.12 0.18 0.10 -0.24 -0.09 0.24 -0.17 16 1 -0.05 0.11 0.04 -0.30 -0.01 -0.31 0.09 -0.18 -0.05 17 15 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.0548 3063.0548 3063.0548 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7109 5.7109 5.7109 IR Inten -- 4.8835 4.8835 4.8835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.00 0.00 0.00 2 1 0.16 -0.17 0.16 -0.24 0.24 -0.24 0.00 0.00 0.00 3 1 0.16 0.16 -0.16 -0.24 -0.24 0.24 0.00 0.00 0.00 4 1 -0.16 0.16 0.16 0.24 -0.24 -0.24 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.02 -0.02 6 1 0.17 -0.17 -0.17 0.00 0.00 0.00 -0.23 0.24 0.23 7 1 0.16 0.17 0.17 0.00 0.00 0.00 -0.23 -0.23 -0.24 8 1 -0.17 0.16 -0.16 0.01 -0.01 0.01 0.24 -0.23 0.23 9 6 0.01 -0.01 0.01 0.02 -0.02 0.02 0.00 0.00 0.00 10 1 0.17 0.17 -0.17 0.24 0.23 -0.23 0.00 0.00 0.00 11 1 -0.17 -0.18 -0.17 -0.23 -0.23 -0.23 0.00 0.00 0.00 12 1 -0.17 0.17 0.17 -0.23 0.23 0.24 0.00 0.00 0.00 13 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 14 1 -0.16 0.16 -0.17 0.01 -0.01 0.01 -0.24 0.24 -0.24 15 1 0.17 0.16 0.16 0.00 0.00 0.00 0.24 0.24 0.24 16 1 -0.17 -0.17 0.17 0.00 0.00 0.00 -0.23 -0.24 0.23 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 -- 3065.1690 3156.2565 3156.2565 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7200 6.4903 6.4903 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.17 0.17 -0.17 -0.01 0.00 0.01 0.24 -0.23 0.24 3 1 -0.17 -0.17 0.17 0.20 0.21 -0.20 -0.12 -0.11 0.12 4 1 0.17 -0.17 -0.17 0.20 -0.21 -0.20 0.12 -0.11 -0.12 5 6 -0.01 -0.01 0.01 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.17 -0.17 -0.17 0.01 0.00 0.01 -0.24 0.23 0.24 7 1 0.17 0.17 0.17 -0.20 -0.21 -0.20 0.12 0.11 0.12 8 1 -0.17 0.17 -0.17 -0.20 0.21 -0.20 -0.12 0.11 -0.12 9 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.17 -0.17 0.17 -0.20 -0.21 0.20 -0.12 -0.11 0.12 11 1 0.17 0.17 0.17 0.01 0.00 -0.01 -0.24 -0.23 -0.24 12 1 0.17 -0.17 -0.17 -0.20 0.21 0.20 0.12 -0.11 -0.12 13 6 0.01 -0.01 -0.01 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 -0.17 0.17 -0.17 0.20 -0.21 0.20 -0.12 0.11 -0.12 15 1 0.17 0.17 0.17 0.20 0.21 0.20 0.12 0.11 0.12 16 1 -0.17 -0.17 0.17 -0.01 0.00 -0.01 0.24 0.23 -0.24 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3156.7507 3156.7507 3156.7507 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4804 6.4804 6.4804 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.00 -0.04 0.03 0.03 0.00 -0.03 2 1 -0.18 0.18 -0.19 -0.23 0.22 -0.22 0.01 0.00 -0.01 3 1 -0.01 -0.02 0.02 0.21 0.20 -0.20 -0.20 -0.21 0.20 4 1 -0.20 0.20 0.21 -0.02 0.01 0.03 -0.20 0.21 0.20 5 6 -0.03 0.04 0.00 0.00 -0.03 -0.03 0.03 0.00 0.03 6 1 0.22 -0.22 -0.23 -0.19 0.18 0.18 0.01 0.00 0.00 7 1 -0.02 -0.01 -0.02 0.21 0.20 0.20 -0.20 -0.21 -0.20 8 1 0.20 -0.20 0.21 0.02 -0.02 0.01 -0.20 0.21 -0.20 9 6 0.03 0.03 0.00 0.00 0.04 0.03 -0.03 0.00 0.03 10 1 -0.20 -0.20 0.21 -0.02 -0.01 0.02 0.20 0.21 -0.20 11 1 -0.18 -0.18 -0.19 -0.23 -0.22 -0.22 -0.01 0.00 0.01 12 1 -0.01 0.03 0.02 0.21 -0.20 -0.20 0.20 -0.21 -0.20 13 6 -0.03 -0.04 0.00 0.00 0.03 -0.03 -0.03 0.00 -0.03 14 1 -0.03 0.01 -0.02 0.21 -0.20 0.20 0.20 -0.21 0.20 15 1 0.20 0.20 0.21 0.02 0.03 0.01 0.20 0.21 0.20 16 1 0.22 0.22 -0.23 -0.19 -0.18 0.18 0.00 0.00 -0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3158.7199 3158.7199 3158.7199 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4933 6.4933 6.4933 IR Inten -- 3.7134 3.7134 3.7134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 -0.01 0.03 -0.02 0.02 -0.04 0.02 2 1 0.01 -0.01 0.02 0.17 -0.17 0.17 -0.23 0.23 -0.23 3 1 0.24 0.25 -0.24 -0.10 -0.09 0.10 0.13 0.12 -0.12 4 1 0.25 -0.26 -0.25 0.07 -0.06 -0.07 -0.11 0.11 0.12 5 6 -0.02 0.03 0.01 -0.04 0.00 -0.04 0.02 -0.04 -0.02 6 1 0.17 -0.17 -0.17 -0.01 0.01 0.00 -0.23 0.23 0.23 7 1 -0.07 -0.06 -0.06 0.25 0.26 0.25 0.13 0.12 0.12 8 1 0.10 -0.09 0.10 0.24 -0.25 0.24 -0.11 0.11 -0.12 9 6 -0.04 0.00 0.04 -0.01 -0.03 -0.02 -0.02 -0.04 -0.02 10 1 0.25 0.26 -0.25 0.06 0.06 -0.07 0.12 0.12 -0.13 11 1 0.00 0.01 0.02 0.17 0.16 0.17 0.24 0.23 0.24 12 1 0.24 -0.25 -0.24 -0.10 0.09 0.09 -0.13 0.12 0.12 13 6 -0.02 -0.03 0.01 -0.04 0.00 -0.04 -0.02 -0.04 0.02 14 1 -0.07 0.06 -0.06 0.25 -0.26 0.25 -0.12 0.11 -0.11 15 1 0.09 0.09 0.10 0.24 0.25 0.24 0.12 0.12 0.13 16 1 0.17 0.16 -0.17 -0.02 -0.01 0.01 0.24 0.23 -0.24 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 -- 545.56311 545.56311 545.56311 X -0.60000 0.80000 0.00000 Y 0.80000 0.60000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30803 3.30803 3.30803 Zero-point vibrational energy 401163.7 (Joules/Mol) 95.88041 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.38 281.86 281.86 281.86 321.16 (Kelvin) 321.16 390.23 390.23 390.23 883.61 1087.73 1087.73 1087.73 1185.49 1185.49 1185.49 1400.59 1400.59 1457.90 1457.90 1457.90 1959.74 1959.74 1959.74 1998.82 2092.46 2092.46 2092.46 2103.20 2103.20 2131.20 2131.20 2131.20 4407.05 4407.05 4407.05 4410.09 4541.14 4541.14 4541.85 4541.85 4541.85 4544.69 4544.69 4544.69 Zero-point correction= 0.152795 (Hartree/Particle) Thermal correction to Energy= 0.161285 Thermal correction to Enthalpy= 0.162229 Thermal correction to Gibbs Free Energy= 0.123667 Sum of electronic and zero-point Energies= -500.674235 Sum of electronic and thermal Energies= -500.665745 Sum of electronic and thermal Enthalpies= -500.664801 Sum of electronic and thermal Free Energies= -500.703363 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.208 30.244 81.161 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.430 24.282 20.072 Vibration 1 0.622 1.890 2.532 Vibration 2 0.636 1.846 2.171 Vibration 3 0.636 1.846 2.171 Vibration 4 0.636 1.846 2.171 Vibration 5 0.649 1.806 1.933 Vibration 6 0.649 1.806 1.933 Vibration 7 0.675 1.726 1.588 Vibration 8 0.675 1.726 1.588 Vibration 9 0.675 1.726 1.588 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.130973D-56 -56.882819 -130.977530 Total V=0 0.249994D+14 13.397930 30.849874 Vib (Bot) 0.318968D-68 -68.496253 -157.718451 Vib (Bot) 1 0.125111D+01 0.097295 0.224031 Vib (Bot) 2 0.101939D+01 0.008342 0.019209 Vib (Bot) 3 0.101939D+01 0.008342 0.019209 Vib (Bot) 4 0.101939D+01 0.008342 0.019209 Vib (Bot) 5 0.884944D+00 -0.053084 -0.122231 Vib (Bot) 6 0.884944D+00 -0.053084 -0.122231 Vib (Bot) 7 0.712106D+00 -0.147455 -0.339529 Vib (Bot) 8 0.712106D+00 -0.147455 -0.339529 Vib (Bot) 9 0.712106D+00 -0.147455 -0.339529 Vib (Bot) 10 0.239595D+00 -0.620521 -1.428803 Vib (V=0) 0.608829D+02 1.784496 4.108953 Vib (V=0) 1 0.184732D+01 0.266543 0.613737 Vib (V=0) 2 0.163541D+01 0.213628 0.491896 Vib (V=0) 3 0.163541D+01 0.213628 0.491896 Vib (V=0) 4 0.163541D+01 0.213628 0.491896 Vib (V=0) 5 0.151643D+01 0.180822 0.416357 Vib (V=0) 6 0.151643D+01 0.180822 0.416357 Vib (V=0) 7 0.137011D+01 0.136756 0.314892 Vib (V=0) 8 0.137011D+01 0.136756 0.314892 Vib (V=0) 9 0.137011D+01 0.136756 0.314892 Vib (V=0) 10 0.105444D+01 0.023023 0.053012 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120208D+05 4.079933 9.394392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014412 0.000014412 0.000014412 2 1 -0.000043406 0.000001292 -0.000043406 3 1 -0.000043406 -0.000043406 0.000001292 4 1 0.000001292 -0.000043406 -0.000043406 5 6 -0.000014412 -0.000014412 0.000014412 6 1 0.000043406 -0.000001292 -0.000043406 7 1 0.000043406 0.000043406 0.000001292 8 1 -0.000001292 0.000043406 -0.000043406 9 6 -0.000014412 0.000014412 -0.000014412 10 1 -0.000001292 -0.000043406 0.000043406 11 1 0.000043406 0.000001292 0.000043406 12 1 0.000043406 -0.000043406 -0.000001292 13 6 0.000014412 -0.000014412 -0.000014412 14 1 -0.000043406 0.000043406 -0.000001292 15 1 0.000001292 0.000043406 0.000043406 16 1 -0.000043406 -0.000001292 0.000043406 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043406 RMS 0.000030592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00099 0.00153 0.00153 0.00153 0.00424 Eigenvalues --- 0.00424 0.00726 0.00726 0.00726 0.03886 Eigenvalues --- 0.03886 0.03886 0.03919 0.05246 0.05246 Eigenvalues --- 0.05246 0.06198 0.06198 0.09892 0.09892 Eigenvalues --- 0.09892 0.10178 0.10178 0.10178 0.11147 Eigenvalues --- 0.11147 0.16002 0.16002 0.16002 0.20338 Eigenvalues --- 0.35768 0.35768 0.35768 0.56680 0.64993 Eigenvalues --- 0.64993 0.64993 0.72684 0.72684 0.72684 Eigenvalues --- 0.83495 0.83495 0.83495 0.86468 0.86468 Angle between quadratic step and forces= 46.81 degrees. ClnCor: largest displacement from symmetrization is 6.90D-11 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-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 1.98199 0.00001 0.00000 -0.00027 -0.00027 1.98172 Y1 1.98199 0.00001 0.00000 -0.00027 -0.00027 1.98172 Z1 1.98199 0.00001 0.00000 -0.00027 -0.00027 1.98172 X2 3.18178 -0.00004 0.00000 -0.00054 -0.00054 3.18125 Y2 0.80299 0.00000 0.00000 -0.00054 -0.00054 0.80245 Z2 3.18178 -0.00004 0.00000 -0.00054 -0.00054 3.18125 X3 3.18178 -0.00004 0.00000 -0.00054 -0.00054 3.18125 Y3 3.18178 -0.00004 0.00000 -0.00054 -0.00054 3.18125 Z3 0.80299 0.00000 0.00000 -0.00054 -0.00054 0.80245 X4 0.80299 0.00000 0.00000 -0.00054 -0.00054 0.80245 Y4 3.18178 -0.00004 0.00000 -0.00054 -0.00054 3.18125 Z4 3.18178 -0.00004 0.00000 -0.00054 -0.00054 3.18125 X5 -1.98199 -0.00001 0.00000 0.00027 0.00027 -1.98172 Y5 -1.98199 -0.00001 0.00000 0.00027 0.00027 -1.98172 Z5 1.98199 0.00001 0.00000 -0.00027 -0.00027 1.98172 X6 -3.18178 0.00004 0.00000 0.00054 0.00054 -3.18125 Y6 -0.80299 0.00000 0.00000 0.00054 0.00054 -0.80245 Z6 3.18178 -0.00004 0.00000 -0.00054 -0.00054 3.18125 X7 -3.18178 0.00004 0.00000 0.00054 0.00054 -3.18125 Y7 -3.18178 0.00004 0.00000 0.00054 0.00054 -3.18125 Z7 0.80299 0.00000 0.00000 -0.00054 -0.00054 0.80245 X8 -0.80299 0.00000 0.00000 0.00054 0.00054 -0.80245 Y8 -3.18178 0.00004 0.00000 0.00054 0.00054 -3.18125 Z8 3.18178 -0.00004 0.00000 -0.00054 -0.00054 3.18125 X9 -1.98199 -0.00001 0.00000 0.00027 0.00027 -1.98172 Y9 1.98199 0.00001 0.00000 -0.00027 -0.00027 1.98172 Z9 -1.98199 -0.00001 0.00000 0.00027 0.00027 -1.98172 X10 -0.80299 0.00000 0.00000 0.00054 0.00054 -0.80245 Y10 3.18178 -0.00004 0.00000 -0.00054 -0.00054 3.18125 Z10 -3.18178 0.00004 0.00000 0.00054 0.00054 -3.18125 X11 -3.18178 0.00004 0.00000 0.00054 0.00054 -3.18125 Y11 0.80299 0.00000 0.00000 -0.00054 -0.00054 0.80245 Z11 -3.18178 0.00004 0.00000 0.00054 0.00054 -3.18125 X12 -3.18178 0.00004 0.00000 0.00054 0.00054 -3.18125 Y12 3.18178 -0.00004 0.00000 -0.00054 -0.00054 3.18125 Z12 -0.80299 0.00000 0.00000 0.00054 0.00054 -0.80245 X13 1.98199 0.00001 0.00000 -0.00027 -0.00027 1.98172 Y13 -1.98199 -0.00001 0.00000 0.00027 0.00027 -1.98172 Z13 -1.98199 -0.00001 0.00000 0.00027 0.00027 -1.98172 X14 3.18178 -0.00004 0.00000 -0.00054 -0.00054 3.18125 Y14 -3.18178 0.00004 0.00000 0.00054 0.00054 -3.18125 Z14 -0.80299 0.00000 0.00000 0.00054 0.00054 -0.80245 X15 0.80299 0.00000 0.00000 -0.00054 -0.00054 0.80245 Y15 -3.18178 0.00004 0.00000 0.00054 0.00054 -3.18125 Z15 -3.18178 0.00004 0.00000 0.00054 0.00054 -3.18125 X16 3.18178 -0.00004 0.00000 -0.00054 -0.00054 3.18125 Y16 -0.80299 0.00000 0.00000 0.00054 0.00054 -0.80245 Z16 -3.18178 0.00004 0.00000 0.00054 0.00054 -3.18125 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 0.000043 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-2.521561D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-040|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| DZ417|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity int=grid=ultrafine||P opt3||1,1|C,1.048826,1.048826,1.048826|H ,1.683728,0.424926,1.683728|H,1.683728,1.683728,0.424926|H,0.424926,1. 683728,1.683728|C,-1.048826,-1.048826,1.048826|H,-1.683728,-0.424926,1 .683728|H,-1.683728,-1.683728,0.424926|H,-0.424926,-1.683728,1.683728| C,-1.048826,1.048826,-1.048826|H,-0.424926,1.683728,-1.683728|H,-1.683 728,0.424926,-1.683728|H,-1.683728,1.683728,-0.424926|C,1.048826,-1.04 8826,-1.048826|H,1.683728,-1.683728,-0.424926|H,0.424926,-1.683728,-1. 683728|H,1.683728,-0.424926,-1.683728|P,0.,0.,0.||Version=EM64W-G09Rev D.01|State=1-A1|HF=-500.8270301|RMSD=3.364e-009|RMSF=3.059e-005|ZeroPo int=0.1527952|Thermal=0.1612851|Dipole=0.,0.,0.|DipoleDeriv=-0.2695819 ,0.0058337,0.0058337,0.0058337,-0.2695819,0.0058337,0.0058337,0.005833 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 16:10:41 2019.