Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4964. 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 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Ionic liquids\P\MOs\KK_P_MOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------- KK_P_MOs -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04871 1.04871 1.04871 H 1.68345 1.68345 0.42464 H 0.42464 1.68345 1.68345 H 1.68345 0.42464 1.68345 C -1.04871 -1.04871 1.04871 C 1.04871 -1.04871 -1.04871 H -1.68345 -1.68345 0.42464 H -0.42464 -1.68345 1.68345 H -1.68345 -0.42464 1.68345 H 1.68345 -1.68345 -0.42464 H 0.42464 -1.68345 -1.68345 H 1.68345 -0.42464 -1.68345 C -1.04871 1.04871 -1.04871 H -1.68345 0.42464 -1.68345 H -1.68345 1.68345 -0.42464 H -0.42464 1.68345 -1.68345 P 0. 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048706 1.048706 1.048706 2 1 0 1.683455 1.683455 0.424642 3 1 0 0.424642 1.683455 1.683455 4 1 0 1.683455 0.424642 1.683455 5 6 0 -1.048706 -1.048706 1.048706 6 6 0 1.048706 -1.048706 -1.048706 7 1 0 -1.683455 -1.683455 0.424642 8 1 0 -0.424642 -1.683455 1.683455 9 1 0 -1.683455 -0.424642 1.683455 10 1 0 1.683455 -1.683455 -0.424642 11 1 0 0.424642 -1.683455 -1.683455 12 1 0 1.683455 -0.424642 -1.683455 13 6 0 -1.048706 1.048706 -1.048706 14 1 0 -1.683455 0.424642 -1.683455 15 1 0 -1.683455 1.683455 -0.424642 16 1 0 -0.424642 1.683455 -1.683455 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093283 0.000000 3 H 1.093283 1.780230 0.000000 4 H 1.093283 1.780230 1.780230 0.000000 5 C 2.966189 3.913932 3.168338 3.168338 0.000000 6 C 2.966189 3.168338 3.913932 3.168338 2.966189 7 H 3.913932 4.761529 4.167105 4.167105 1.093283 8 H 3.168338 4.167105 3.472372 2.981300 1.093283 9 H 3.168338 4.167105 2.981300 3.472372 1.093283 10 H 3.168338 3.472372 4.167105 2.981300 3.168338 11 H 3.913932 4.167105 4.761529 4.167105 3.168338 12 H 3.168338 2.981300 4.167105 3.472372 3.913932 13 C 2.966189 3.168338 3.168338 3.913932 2.966189 14 H 3.913932 4.167105 4.167105 4.761529 3.168338 15 H 3.168338 3.472372 2.981300 4.167105 3.168338 16 H 3.168338 2.981300 3.472372 4.167105 3.913932 17 P 1.816412 2.418339 2.418339 2.418339 1.816412 6 7 8 9 10 6 C 0.000000 7 H 3.168338 0.000000 8 H 3.168338 1.780230 0.000000 9 H 3.913932 1.780230 1.780230 0.000000 10 H 1.093283 3.472372 2.981300 4.167105 0.000000 11 H 1.093283 2.981300 3.472372 4.167105 1.780230 12 H 1.093283 4.167105 4.167105 4.761529 1.780230 13 C 2.966189 3.168338 3.913932 3.168338 3.913932 14 H 3.168338 2.981300 4.167105 3.472372 4.167105 15 H 3.913932 3.472372 4.167105 2.981300 4.761529 16 H 3.168338 4.167105 4.761529 4.167105 4.167105 17 P 1.816412 2.418339 2.418339 2.418339 2.418339 11 12 13 14 15 11 H 0.000000 12 H 1.780230 0.000000 13 C 3.168338 3.168338 0.000000 14 H 2.981300 3.472372 1.093283 0.000000 15 H 4.167105 4.167105 1.093283 1.780230 0.000000 16 H 3.472372 2.981300 1.093283 1.780230 1.780230 17 P 2.418339 2.418339 1.816412 2.418339 2.418339 16 17 16 H 0.000000 17 P 2.418339 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 1.048706 1.048706 1.048706 2 1 0 1.683455 1.683455 0.424642 3 1 0 0.424642 1.683455 1.683455 4 1 0 1.683455 0.424642 1.683455 5 6 0 -1.048706 -1.048706 1.048706 6 6 0 1.048706 -1.048706 -1.048706 7 1 0 -1.683455 -1.683455 0.424642 8 1 0 -0.424642 -1.683455 1.683455 9 1 0 -1.683455 -0.424642 1.683455 10 1 0 1.683455 -1.683455 -0.424642 11 1 0 0.424642 -1.683455 -1.683455 12 1 0 1.683455 -0.424642 -1.683455 13 6 0 -1.048706 1.048706 -1.048706 14 1 0 -1.683455 0.424642 -1.683455 15 1 0 -1.683455 1.683455 -0.424642 16 1 0 -0.424642 1.683455 -1.683455 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089195 3.3089195 3.3089195 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 262.6773231751 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=59284081. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -500.827030386 A.U. after 12 cycles NFock= 12 Conv=0.15D-09 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34285 -10.37612 -10.37612 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99274 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73301 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10153 -0.05100 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19721 0.19721 0.19721 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29672 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47403 0.56967 Alpha virt. eigenvalues -- 0.56967 0.57689 0.57689 0.57689 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71108 0.71619 0.71619 0.71619 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81615 0.81615 1.09569 Alpha virt. eigenvalues -- 1.09569 1.09569 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23840 1.30723 1.30723 1.50575 1.50575 Alpha virt. eigenvalues -- 1.50575 1.75109 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87434 1.87434 1.88009 1.88009 Alpha virt. eigenvalues -- 1.88009 1.93275 1.93275 1.93275 1.96537 Alpha virt. eigenvalues -- 1.96537 1.96537 2.14682 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19107 2.19107 2.19107 2.19409 2.19409 Alpha virt. eigenvalues -- 2.41968 2.47511 2.47511 2.47511 2.61138 Alpha virt. eigenvalues -- 2.61138 2.65369 2.65369 2.65369 2.67390 Alpha virt. eigenvalues -- 2.67390 2.67390 2.95830 3.00657 3.00657 Alpha virt. eigenvalues -- 3.00657 3.22462 3.22462 3.22462 3.24336 Alpha virt. eigenvalues -- 3.24336 3.25160 3.25160 3.25160 3.34971 Alpha virt. eigenvalues -- 4.26249 4.27343 4.27343 4.27343 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34285 -10.37612 -10.37612 -10.37612 -10.37611 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00011 -0.00016 -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 0.00047 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00027 0.00047 0.00135 9 3PZ 0.00004 0.00047 0.00027 0.00027 0.00135 10 4XX -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00453 -0.00447 -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 -0.00005 -0.00008 -0.00012 15 4YZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 17 2S -0.00033 0.00157 0.00082 0.00082 0.00047 18 3PX 0.00003 0.00001 0.00006 0.00009 0.00008 19 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 20 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 21 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 22 2S -0.00033 0.00082 0.00157 0.00082 0.00047 23 3PX -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 24 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 25 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 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 0.00003 0.00009 0.00006 0.00001 0.00008 29 3PY -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 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 -0.00016 -0.00011 0.00011 34 2PY 0.00005 0.00011 -0.00011 -0.00016 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 0.00047 0.00027 -0.00135 38 3PY -0.00004 -0.00027 0.00027 0.00047 -0.00135 39 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00135 40 4XX -0.00004 -0.00453 0.00447 0.00453 -0.00452 41 4YY -0.00004 -0.00453 0.00453 0.00447 -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 -0.00005 -0.00008 0.00012 45 4YZ 0.00008 0.00005 -0.00008 -0.00005 0.00012 46 6 C 1S 0.00000 -0.49646 0.49646 -0.49646 0.49650 47 2S 0.00007 -0.02504 0.02504 -0.02504 0.02531 48 2PX -0.00005 0.00011 -0.00016 0.00011 -0.00011 49 2PY 0.00005 -0.00011 0.00011 -0.00016 0.00011 50 2PZ 0.00005 -0.00016 0.00011 -0.00011 0.00011 51 3S 0.00069 0.00776 -0.00776 0.00776 -0.00964 52 3PX 0.00004 -0.00027 0.00047 -0.00027 0.00135 53 3PY -0.00004 0.00027 -0.00027 0.00047 -0.00135 54 3PZ -0.00004 0.00047 -0.00027 0.00027 -0.00135 55 4XX -0.00004 0.00453 -0.00447 0.00453 -0.00452 56 4YY -0.00004 0.00453 -0.00453 0.00447 -0.00452 57 4ZZ -0.00004 0.00447 -0.00453 0.00453 -0.00452 58 4XY 0.00008 -0.00008 0.00005 -0.00005 0.00012 59 4XZ 0.00008 -0.00005 0.00005 -0.00008 0.00012 60 4YZ -0.00008 0.00005 -0.00008 0.00005 -0.00012 61 7 H 1S -0.00007 -0.00009 0.00005 0.00005 0.00000 62 2S -0.00033 0.00157 -0.00082 -0.00082 0.00047 63 3PX -0.00003 -0.00001 0.00006 0.00009 -0.00008 64 3PY -0.00003 -0.00001 0.00009 0.00006 -0.00008 65 3PZ -0.00001 -0.00010 0.00007 0.00007 -0.00009 66 8 H 1S -0.00007 -0.00005 0.00009 0.00005 0.00000 67 2S -0.00033 0.00082 -0.00157 -0.00082 0.00047 68 3PX 0.00001 0.00007 -0.00010 -0.00007 0.00009 69 3PY -0.00003 -0.00009 0.00001 0.00006 -0.00008 70 3PZ 0.00003 0.00006 -0.00001 -0.00009 0.00008 71 9 H 1S -0.00007 -0.00005 0.00005 0.00009 0.00000 72 2S -0.00033 0.00082 -0.00082 -0.00157 0.00047 73 3PX -0.00003 -0.00009 0.00006 0.00001 -0.00008 74 3PY 0.00001 0.00007 -0.00007 -0.00010 0.00009 75 3PZ 0.00003 0.00006 -0.00009 -0.00001 0.00008 76 10 H 1S -0.00007 0.00009 -0.00005 0.00005 0.00000 77 2S -0.00033 -0.00157 0.00082 -0.00082 0.00047 78 3PX 0.00003 -0.00001 0.00006 -0.00009 0.00008 79 3PY -0.00003 0.00001 -0.00009 0.00006 -0.00008 80 3PZ 0.00001 -0.00010 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3PZ 0.34142 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 C 1S 1.99197 47 2S 0.68070 48 2PX 0.71156 49 2PY 0.71156 50 2PZ 0.71156 51 3S 0.69084 52 3PX 0.34142 53 3PY 0.34142 54 3PZ 0.34142 55 4XX -0.01113 56 4YY -0.01113 57 4ZZ -0.01113 58 4XY 0.00731 59 4XZ 0.00731 60 4YZ 0.00731 61 7 H 1S 0.51537 62 2S 0.27858 63 3PX 0.00442 64 3PY 0.00442 65 3PZ 0.00399 66 8 H 1S 0.51537 67 2S 0.27858 68 3PX 0.00399 69 3PY 0.00442 70 3PZ 0.00442 71 9 H 1S 0.51537 72 2S 0.27858 73 3PX 0.00442 74 3PY 0.00399 75 3PZ 0.00442 76 10 H 1S 0.51537 77 2S 0.27858 78 3PX 0.00442 79 3PY 0.00442 80 3PZ 0.00399 81 11 H 1S 0.51537 82 2S 0.27858 83 3PX 0.00399 84 3PY 0.00442 85 3PZ 0.00442 86 12 H 1S 0.51537 87 2S 0.27858 88 3PX 0.00442 89 3PY 0.00399 90 3PZ 0.00442 91 13 C 1S 1.99197 92 2S 0.68070 93 2PX 0.71156 94 2PY 0.71156 95 2PZ 0.71156 96 3S 0.69084 97 3PX 0.34142 98 3PY 0.34142 99 3PZ 0.34142 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51537 107 2S 0.27858 108 3PX 0.00442 109 3PY 0.00399 110 3PZ 0.00442 111 15 H 1S 0.51537 112 2S 0.27858 113 3PX 0.00442 114 3PY 0.00442 115 3PZ 0.00399 116 16 H 1S 0.51537 117 2S 0.27858 118 3PX 0.00399 119 3PY 0.00442 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 1.21060 127 3PX 0.79623 128 3PY 0.79623 129 3PZ 0.79623 130 4S 0.14950 131 4PX 0.13212 132 4PY 0.13212 133 4PZ 0.13212 134 5XX 0.00065 135 5YY 0.00065 136 5ZZ 0.00065 137 5XY 0.05764 138 5XZ 0.05764 139 5YZ 0.05764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135704 0.377515 0.377515 0.377515 -0.032264 -0.032264 2 H 0.377515 0.484053 -0.016361 -0.016361 0.001668 -0.001795 3 H 0.377515 -0.016361 0.484053 -0.016361 -0.001795 0.001668 4 H 0.377515 -0.016361 -0.016361 0.484053 -0.001795 -0.001795 5 C -0.032264 0.001668 -0.001795 -0.001795 5.135704 -0.032264 6 C -0.032264 -0.001795 0.001668 -0.001795 -0.032264 5.135704 7 H 0.001668 -0.000029 0.000006 0.000006 0.377515 -0.001795 8 H -0.001795 0.000006 -0.000137 0.000785 0.377515 -0.001795 9 H -0.001795 0.000006 0.000785 -0.000137 0.377515 0.001668 10 H -0.001795 -0.000137 0.000006 0.000785 -0.001795 0.377515 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.377515 12 H -0.001795 0.000785 0.000006 -0.000137 0.001668 0.377515 13 C -0.032264 -0.001795 -0.001795 0.001668 -0.032264 -0.032264 14 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 -0.001795 15 H -0.001795 -0.000137 0.000785 0.000006 -0.001795 0.001668 16 H -0.001795 0.000785 -0.000137 0.000006 0.001668 -0.001795 17 P 0.345281 -0.021437 -0.021437 -0.021437 0.345281 0.345281 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.001795 -0.001795 0.001668 -0.001795 2 H -0.000029 0.000006 0.000006 -0.000137 0.000006 0.000785 3 H 0.000006 -0.000137 0.000785 0.000006 -0.000029 0.000006 4 H 0.000006 0.000785 -0.000137 0.000785 0.000006 -0.000137 5 C 0.377515 0.377515 0.377515 -0.001795 -0.001795 0.001668 6 C -0.001795 -0.001795 0.001668 0.377515 0.377515 0.377515 7 H 0.484053 -0.016361 -0.016361 -0.000137 0.000785 0.000006 8 H -0.016361 0.484053 -0.016361 0.000785 -0.000137 0.000006 9 H -0.016361 -0.016361 0.484053 0.000006 0.000006 -0.000029 10 H -0.000137 0.000785 0.000006 0.484053 -0.016361 -0.016361 11 H 0.000785 -0.000137 0.000006 -0.016361 0.484053 -0.016361 12 H 0.000006 0.000006 -0.000029 -0.016361 -0.016361 0.484053 13 C -0.001795 0.001668 -0.001795 0.001668 -0.001795 -0.001795 14 H 0.000785 0.000006 -0.000137 0.000006 0.000785 -0.000137 15 H -0.000137 0.000006 0.000785 -0.000029 0.000006 0.000006 16 H 0.000006 -0.000029 0.000006 0.000006 -0.000137 0.000785 17 P -0.021437 -0.021437 -0.021437 -0.021437 -0.021437 -0.021437 13 14 15 16 17 1 C -0.032264 0.001668 -0.001795 -0.001795 0.345281 2 H -0.001795 0.000006 -0.000137 0.000785 -0.021437 3 H -0.001795 0.000006 0.000785 -0.000137 -0.021437 4 H 0.001668 -0.000029 0.000006 0.000006 -0.021437 5 C -0.032264 -0.001795 -0.001795 0.001668 0.345281 6 C -0.032264 -0.001795 0.001668 -0.001795 0.345281 7 H -0.001795 0.000785 -0.000137 0.000006 -0.021437 8 H 0.001668 0.000006 0.000006 -0.000029 -0.021437 9 H -0.001795 -0.000137 0.000785 0.000006 -0.021437 10 H 0.001668 0.000006 -0.000029 0.000006 -0.021437 11 H -0.001795 0.000785 0.000006 -0.000137 -0.021437 12 H -0.001795 -0.000137 0.000006 0.000785 -0.021437 13 C 5.135704 0.377515 0.377515 0.377515 0.345281 14 H 0.377515 0.484053 -0.016361 -0.016361 -0.021437 15 H 0.377515 -0.016361 0.484053 -0.016361 -0.021437 16 H 0.377515 -0.016361 -0.016361 0.484053 -0.021437 17 P 0.345281 -0.021437 -0.021437 -0.021437 13.150920 Mulliken charges: 1 1 C -0.510971 2 H 0.193224 3 H 0.193224 4 H 0.193224 5 C -0.510971 6 C -0.510971 7 H 0.193224 8 H 0.193224 9 H 0.193224 10 H 0.193224 11 H 0.193224 12 H 0.193224 13 C -0.510971 14 H 0.193224 15 H 0.193224 16 H 0.193224 17 P 0.725197 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068701 5 C 0.068701 6 C 0.068701 13 C 0.068701 17 P 0.725197 Electronic spatial extent (au): = 603.1227 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= -31.2636 YY= -31.2636 ZZ= -31.2636 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= 1.9855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8558 YYYY= -246.8558 ZZZZ= -246.8558 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3977 XXZZ= -74.3977 YYZZ= -74.3977 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626773231751D+02 E-N=-1.693571645591D+03 KE= 4.978541539798D+02 Symmetry A KE= 2.853339672550D+02 Symmetry B1 KE= 7.084006224160D+01 Symmetry B2 KE= 7.084006224160D+01 Symmetry B3 KE= 7.084006224160D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342852 106.043707 2 (T2)--O -10.376116 15.881640 3 (T2)--O -10.376116 15.881640 4 (T2)--O -10.376116 15.881640 5 (A1)--O -10.376111 15.882448 6 (A1)--O -6.808267 15.682458 7 (T2)--O -4.969810 14.704873 8 (T2)--O -4.969810 14.704873 9 (T2)--O -4.969810 14.704873 10 (A1)--O -0.992744 1.499379 11 (T2)--O -0.890856 1.374168 12 (T2)--O -0.890856 1.374168 13 (T2)--O -0.890856 1.374168 14 (A1)--O -0.733006 1.627687 15 (T2)--O -0.633751 1.029727 16 (T2)--O -0.633751 1.029727 17 (T2)--O -0.633751 1.029727 18 (E)--O -0.602265 0.965652 19 (E)--O -0.602265 0.965652 20 (T1)--O -0.578765 1.048145 21 (T1)--O -0.578765 1.048145 22 (T1)--O -0.578765 1.048145 23 (T2)--O -0.539283 1.381478 24 (T2)--O -0.539283 1.381478 25 (T2)--O -0.539283 1.381478 26 (T2)--V -0.110052 1.504162 27 (T2)--V -0.110052 1.504162 28 (T2)--V -0.110052 1.504162 29 (A1)--V -0.101534 0.893021 30 (A1)--V -0.051004 2.726460 31 (E)--V -0.041281 0.829317 32 (E)--V -0.041281 0.829317 33 (T2)--V -0.038237 0.862945 34 (T2)--V -0.038237 0.862945 35 (T2)--V -0.038237 0.862945 36 (T2)--V 0.006376 1.143533 37 (T2)--V 0.006376 1.143533 38 (T2)--V 0.006376 1.143533 39 (T1)--V 0.025572 1.012200 40 (T1)--V 0.025572 1.012200 41 (T1)--V 0.025572 1.012200 42 (T2)--V 0.197214 1.952153 43 (T2)--V 0.197214 1.952153 44 (T2)--V 0.197214 1.952153 45 (E)--V 0.247597 1.735053 46 (E)--V 0.247597 1.735053 47 (A1)--V 0.296718 1.650424 48 (T2)--V 0.435789 1.925087 49 (T2)--V 0.435789 1.925087 50 (T2)--V 0.435789 1.925087 51 (T2)--V 0.467383 1.878464 52 (T2)--V 0.467383 1.878464 53 (T2)--V 0.467383 1.878464 54 (A1)--V 0.474031 1.859473 55 (E)--V 0.569667 1.890968 56 (E)--V 0.569667 1.890968 57 (T1)--V 0.576887 1.779467 58 (T1)--V 0.576887 1.779467 59 (T1)--V 0.576887 1.779467 60 (T2)--V 0.685473 2.264939 61 (T2)--V 0.685473 2.264939 62 (T2)--V 0.685473 2.264939 63 (T1)--V 0.697378 2.477535 64 (T1)--V 0.697378 2.477535 65 (T1)--V 0.697378 2.477535 66 (A1)--V 0.711077 2.552115 67 (T2)--V 0.716195 2.657925 68 (T2)--V 0.716195 2.657925 69 (T2)--V 0.716195 2.657925 70 (E)--V 0.741096 2.422208 71 (E)--V 0.741096 2.422208 72 (T2)--V 0.816149 2.752700 73 (T2)--V 0.816149 2.752700 74 (T2)--V 0.816149 2.752700 75 (T2)--V 1.095693 2.254675 76 (T2)--V 1.095693 2.254675 77 (T2)--V 1.095693 2.254675 78 (T1)--V 1.228248 2.454545 79 (T1)--V 1.228248 2.454545 80 (T1)--V 1.228248 2.454545 81 (A1)--V 1.238398 2.314798 82 (E)--V 1.307229 2.554025 83 (E)--V 1.307229 2.554025 84 (T2)--V 1.505753 2.729311 85 (T2)--V 1.505753 2.729311 86 (T2)--V 1.505753 2.729311 87 (A1)--V 1.751088 3.728081 88 (T1)--V 1.852321 2.841552 89 (T1)--V 1.852321 2.841552 90 (T1)--V 1.852321 2.841552 91 (A2)--V 1.853301 2.835626 92 (E)--V 1.874345 3.113417 93 (E)--V 1.874345 3.113417 94 (T2)--V 1.880086 3.197223 95 (T2)--V 1.880086 3.197223 96 (T2)--V 1.880086 3.197223 97 (T1)--V 1.932745 3.277267 98 (T1)--V 1.932745 3.277267 99 (T1)--V 1.932745 3.277267 100 (T2)--V 1.965367 3.591597 101 (T2)--V 1.965367 3.591597 102 (T2)--V 1.965367 3.591597 103 (T1)--V 2.146816 3.208603 104 (T1)--V 2.146816 3.208603 105 (T1)--V 2.146816 3.208603 106 (T2)--V 2.191071 3.327941 107 (T2)--V 2.191071 3.327941 108 (T2)--V 2.191071 3.327941 109 (E)--V 2.194085 3.379238 110 (E)--V 2.194085 3.379238 111 (A1)--V 2.419676 3.507190 112 (T2)--V 2.475114 3.540495 113 (T2)--V 2.475114 3.540495 114 (T2)--V 2.475114 3.540495 115 (E)--V 2.611378 3.783970 116 (E)--V 2.611378 3.783970 117 (T1)--V 2.653686 3.780626 118 (T1)--V 2.653686 3.780626 119 (T1)--V 2.653686 3.780626 120 (T2)--V 2.673896 3.825402 121 (T2)--V 2.673896 3.825402 122 (T2)--V 2.673896 3.825402 123 (A1)--V 2.958303 5.191377 124 (T2)--V 3.006572 4.925836 125 (T2)--V 3.006572 4.925836 126 (T2)--V 3.006572 4.925836 127 (T2)--V 3.224616 5.073335 128 (T2)--V 3.224616 5.073335 129 (T2)--V 3.224616 5.073335 130 (E)--V 3.243358 5.076203 131 (E)--V 3.243358 5.076203 132 (T1)--V 3.251605 5.055327 133 (T1)--V 3.251605 5.055327 134 (T1)--V 3.251605 5.055327 135 (A1)--V 3.349710 10.516605 136 (A1)--V 4.262493 9.986741 137 (T2)--V 4.273425 10.005137 138 (T2)--V 4.273425 10.005137 139 (T2)--V 4.273425 10.005137 Total kinetic energy from orbitals= 4.978541539798D+02 ******************************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: KK_P_MOs Storage needed: 58986 in NPA, 78009 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25526 2 C 1 S Val( 2S) 1.20598 -0.52899 3 C 1 S Ryd( 3S) 0.00142 1.00830 4 C 1 S Ryd( 4S) 0.00001 4.10824 5 C 1 px Val( 2p) 1.28200 -0.31705 6 C 1 px Ryd( 3p) 0.00146 0.48998 7 C 1 py Val( 2p) 1.28200 -0.31705 8 C 1 py Ryd( 3p) 0.00146 0.48998 9 C 1 pz Val( 2p) 1.28200 -0.31705 10 C 1 pz Ryd( 3p) 0.00146 0.48998 11 C 1 dxy Ryd( 3d) 0.00094 2.23939 12 C 1 dxz Ryd( 3d) 0.00094 2.23939 13 C 1 dyz Ryd( 3d) 0.00094 2.23939 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75464 15 C 1 dz2 Ryd( 3d) 0.00010 1.75464 16 H 2 S Val( 1S) 0.70113 -0.07623 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00017 2.37137 19 H 2 py Ryd( 2p) 0.00017 2.37137 20 H 2 pz Ryd( 2p) 0.00014 2.35314 21 H 3 S Val( 1S) 0.70113 -0.07623 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00014 2.35314 24 H 3 py Ryd( 2p) 0.00017 2.37137 25 H 3 pz Ryd( 2p) 0.00017 2.37137 26 H 4 S Val( 1S) 0.70113 -0.07623 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00017 2.37137 29 H 4 py Ryd( 2p) 0.00014 2.35314 30 H 4 pz Ryd( 2p) 0.00017 2.37137 31 C 5 S Cor( 1S) 1.99942 -10.25526 32 C 5 S Val( 2S) 1.20598 -0.52899 33 C 5 S Ryd( 3S) 0.00142 1.00830 34 C 5 S Ryd( 4S) 0.00001 4.10824 35 C 5 px Val( 2p) 1.28200 -0.31705 36 C 5 px Ryd( 3p) 0.00146 0.48998 37 C 5 py Val( 2p) 1.28200 -0.31705 38 C 5 py Ryd( 3p) 0.00146 0.48998 39 C 5 pz Val( 2p) 1.28200 -0.31705 40 C 5 pz Ryd( 3p) 0.00146 0.48998 41 C 5 dxy Ryd( 3d) 0.00094 2.23939 42 C 5 dxz Ryd( 3d) 0.00094 2.23939 43 C 5 dyz Ryd( 3d) 0.00094 2.23939 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75464 45 C 5 dz2 Ryd( 3d) 0.00010 1.75464 46 C 6 S Cor( 1S) 1.99942 -10.25526 47 C 6 S Val( 2S) 1.20598 -0.52899 48 C 6 S Ryd( 3S) 0.00142 1.00830 49 C 6 S Ryd( 4S) 0.00001 4.10824 50 C 6 px Val( 2p) 1.28200 -0.31705 51 C 6 px Ryd( 3p) 0.00146 0.48998 52 C 6 py Val( 2p) 1.28200 -0.31705 53 C 6 py Ryd( 3p) 0.00146 0.48998 54 C 6 pz Val( 2p) 1.28200 -0.31705 55 C 6 pz Ryd( 3p) 0.00146 0.48998 56 C 6 dxy Ryd( 3d) 0.00094 2.23939 57 C 6 dxz Ryd( 3d) 0.00094 2.23939 58 C 6 dyz Ryd( 3d) 0.00094 2.23939 59 C 6 dx2y2 Ryd( 3d) 0.00010 1.75464 60 C 6 dz2 Ryd( 3d) 0.00010 1.75464 61 H 7 S Val( 1S) 0.70113 -0.07623 62 H 7 S Ryd( 2S) 0.00056 0.49628 63 H 7 px Ryd( 2p) 0.00017 2.37137 64 H 7 py Ryd( 2p) 0.00017 2.37137 65 H 7 pz Ryd( 2p) 0.00014 2.35314 66 H 8 S Val( 1S) 0.70113 -0.07623 67 H 8 S Ryd( 2S) 0.00056 0.49628 68 H 8 px Ryd( 2p) 0.00014 2.35314 69 H 8 py Ryd( 2p) 0.00017 2.37137 70 H 8 pz Ryd( 2p) 0.00017 2.37137 71 H 9 S Val( 1S) 0.70113 -0.07623 72 H 9 S Ryd( 2S) 0.00056 0.49628 73 H 9 px Ryd( 2p) 0.00017 2.37137 74 H 9 py Ryd( 2p) 0.00014 2.35314 75 H 9 pz Ryd( 2p) 0.00017 2.37137 76 H 10 S Val( 1S) 0.70113 -0.07623 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00017 2.37137 79 H 10 py Ryd( 2p) 0.00017 2.37137 80 H 10 pz Ryd( 2p) 0.00014 2.35314 81 H 11 S Val( 1S) 0.70113 -0.07623 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00014 2.35314 84 H 11 py Ryd( 2p) 0.00017 2.37137 85 H 11 pz Ryd( 2p) 0.00017 2.37137 86 H 12 S Val( 1S) 0.70113 -0.07623 87 H 12 S Ryd( 2S) 0.00056 0.49628 88 H 12 px Ryd( 2p) 0.00017 2.37137 89 H 12 py Ryd( 2p) 0.00014 2.35314 90 H 12 pz Ryd( 2p) 0.00017 2.37137 91 C 13 S Cor( 1S) 1.99942 -10.25526 92 C 13 S Val( 2S) 1.20598 -0.52899 93 C 13 S Ryd( 3S) 0.00142 1.00830 94 C 13 S Ryd( 4S) 0.00001 4.10824 95 C 13 px Val( 2p) 1.28200 -0.31705 96 C 13 px Ryd( 3p) 0.00146 0.48998 97 C 13 py Val( 2p) 1.28200 -0.31705 98 C 13 py Ryd( 3p) 0.00146 0.48998 99 C 13 pz Val( 2p) 1.28200 -0.31705 100 C 13 pz Ryd( 3p) 0.00146 0.48998 101 C 13 dxy Ryd( 3d) 0.00094 2.23939 102 C 13 dxz Ryd( 3d) 0.00094 2.23939 103 C 13 dyz Ryd( 3d) 0.00094 2.23939 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75464 105 C 13 dz2 Ryd( 3d) 0.00010 1.75464 106 H 14 S Val( 1S) 0.70113 -0.07623 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00017 2.37137 109 H 14 py Ryd( 2p) 0.00014 2.35314 110 H 14 pz Ryd( 2p) 0.00017 2.37137 111 H 15 S Val( 1S) 0.70113 -0.07623 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00017 2.37137 114 H 15 py Ryd( 2p) 0.00017 2.37137 115 H 15 pz Ryd( 2p) 0.00014 2.35314 116 H 16 S Val( 1S) 0.70113 -0.07623 117 H 16 S Ryd( 2S) 0.00056 0.49628 118 H 16 px Ryd( 2p) 0.00014 2.35314 119 H 16 py Ryd( 2p) 0.00017 2.37137 120 H 16 pz Ryd( 2p) 0.00017 2.37137 121 P 17 S Cor( 1S) 2.00000 -76.49165 122 P 17 S Cor( 2S) 1.99865 -7.46652 123 P 17 S Val( 3S) 1.03689 -0.56884 124 P 17 S Ryd( 4S) 0.00204 0.50111 125 P 17 S Ryd( 5S) 0.00000 3.25253 126 P 17 px Cor( 2p) 1.99983 -4.96019 127 P 17 px Val( 3p) 0.75043 -0.24743 128 P 17 px Ryd( 4p) 0.00056 0.22890 129 P 17 py Cor( 2p) 1.99983 -4.96019 130 P 17 py Val( 3p) 0.75043 -0.24743 131 P 17 py Ryd( 4p) 0.00056 0.22890 132 P 17 pz Cor( 2p) 1.99983 -4.96019 133 P 17 pz Val( 3p) 0.75043 -0.24743 134 P 17 pz Ryd( 4p) 0.00056 0.22890 135 P 17 dxy Ryd( 3d) 0.01133 0.87832 136 P 17 dxz Ryd( 3d) 0.01133 0.87832 137 P 17 dyz Ryd( 3d) 0.01133 0.87832 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65130 139 P 17 dz2 Ryd( 3d) 0.00448 0.65130 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 -1.06023 1.99942 5.05198 0.00883 7.06023 H 2 0.29782 0.00000 0.70113 0.00104 0.70218 H 3 0.29782 0.00000 0.70113 0.00104 0.70218 H 4 0.29782 0.00000 0.70113 0.00104 0.70218 C 5 -1.06023 1.99942 5.05198 0.00883 7.06023 C 6 -1.06023 1.99942 5.05198 0.00883 7.06023 H 7 0.29782 0.00000 0.70113 0.00104 0.70218 H 8 0.29782 0.00000 0.70113 0.00104 0.70218 H 9 0.29782 0.00000 0.70113 0.00104 0.70218 H 10 0.29782 0.00000 0.70113 0.00104 0.70218 H 11 0.29782 0.00000 0.70113 0.00104 0.70218 H 12 0.29782 0.00000 0.70113 0.00104 0.70218 C 13 -1.06023 1.99942 5.05198 0.00883 7.06023 H 14 0.29782 0.00000 0.70113 0.00104 0.70218 H 15 0.29782 0.00000 0.70113 0.00104 0.70218 H 16 0.29782 0.00000 0.70113 0.00104 0.70218 P 17 1.66703 9.99814 3.28816 0.04667 13.33297 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- 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) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) 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 49.72320 0.27680 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72740 ( 99.148% of 32) ================== ============================ Total Lewis 49.72320 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27680 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 2. (1.98385) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98385) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 6. (1.98385) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 7. (1.98385) BD ( 1) C 5 - H 9 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98385) BD ( 1) C 6 - H 10 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 10. (1.98385) BD ( 1) C 6 - H 11 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 11. (1.98385) BD ( 1) C 6 - H 12 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 12. (1.98030) BD ( 1) C 6 - P 17 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 13. (1.98385) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 14. (1.98385) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 15. (1.98385) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0961 0.0961 0.0961 0.0000 0.0000 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 0.1433 0.0021 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1433 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 0.2581 0.2581 0.2581 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1670 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.89( 95.43%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 -0.0989 -0.0989 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.89( 95.43%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1670 -0.0989 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.89( 95.43%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0961 -0.0961 -0.0961 0.0000 0.0000 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 -0.1433 -0.0021 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1433 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 0.2581 -0.2581 -0.2581 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 58. (0.00114) RY*( 1) C 6 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0961 -0.0961 0.0961 0.0000 0.0000 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1782 0.1752 -0.1433 -0.0021 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1433 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -0.2581 -0.2581 0.2581 0.0000 0.0000 62. (0.00001) RY*( 5) C 6 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 63. (0.00001) RY*( 6) C 6 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 64. (0.00001) RY*( 7) C 6 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 65. (0.00001) RY*( 8) C 6 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.0989 -0.1670 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.89( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1670 0.0989 -0.0989 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.89( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1670 -0.0989 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.89( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.0989 0.1670 81. (0.00007) RY*( 2) H 10 s( 4.57%)p20.89( 95.43%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 0.0989 0.0989 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.89( 95.43%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.1670 0.0989 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.89( 95.43%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0961 0.0961 -0.0961 0.0000 0.0000 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 0.1433 0.0021 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1433 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -0.2581 0.2581 -0.2581 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1670 0.0989 103. (0.00007) RY*( 2) H 14 s( 4.57%)p20.89( 95.43%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.0989 0.1670 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.89( 95.43%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1670 -0.0989 0.0989 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.89( 95.43%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.40( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.40( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.40( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.1212 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1212 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.1212 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 129. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 130. (0.00439) BD*( 1) C 5 - H 9 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 6 - H 10 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 133. (0.00439) BD*( 1) C 6 - H 11 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 134. (0.00439) BD*( 1) C 6 - H 12 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 135. (0.04345) BD*( 1) C 6 - P 17 ( 40.43%) 0.6358* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 124.8 45.0 123.8 45.0 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 134.5 54.0 133.4 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 315.5 54.0 316.6 1.0 -- -- -- 5. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 6. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 7. BD ( 1) C 5 - H 9 54.5 135.5 54.0 136.6 1.0 -- -- -- 9. BD ( 1) C 6 - H 10 55.2 315.0 56.2 315.0 1.0 -- -- -- 10. BD ( 1) C 6 - H 11 125.5 225.5 126.0 226.6 1.0 -- -- -- 11. BD ( 1) C 6 - H 12 125.5 44.5 126.0 43.4 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 224.5 126.0 223.4 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 55.2 135.0 56.2 135.0 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 45.5 126.0 46.6 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 6 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /128. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 6 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 6 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 9 /135. BD*( 1) C 6 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /134. BD*( 1) C 6 - H 12 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 6 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 6 - H 10 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 10. BD ( 1) C 6 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 6 - H 12 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 12. BD ( 1) C 6 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 12. BD ( 1) C 6 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 6 - P 17 /130. BD*( 1) C 5 - H 9 1.20 1.06 0.032 12. BD ( 1) C 6 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 6 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 12. BD ( 1) C 6 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /135. BD*( 1) C 6 - 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 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /129. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /132. BD*( 1) C 6 - H 10 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 6 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 68. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 72. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 / 76. RY*( 1) H 9 0.56 10.82 0.069 19. CR ( 1) C 6 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 6 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 6 / 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 6 - 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 1.98385 -0.69147 131(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69147 135(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69147 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78612 131(g),135(g),139(g),128(v) 133(v),136(v) 5. BD ( 1) C 5 - H 7 1.98385 -0.69147 127(v) 6. BD ( 1) C 5 - H 8 1.98385 -0.69147 139(v) 7. BD ( 1) C 5 - H 9 1.98385 -0.69147 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78612 127(g),135(g),139(g),124(v) 134(v),138(v) 9. BD ( 1) C 6 - H 10 1.98385 -0.69147 139(v) 10. BD ( 1) C 6 - H 11 1.98385 -0.69147 127(v) 11. BD ( 1) C 6 - H 12 1.98385 -0.69147 131(v) 12. BD ( 1) C 6 - P 17 1.98030 -0.78612 127(g),131(g),139(g),125(v) 130(v),137(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69147 127(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69147 135(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69147 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78612 127(g),131(g),135(g),126(v) 129(v),132(v) 17. CR ( 1) C 1 1.99942 -10.25525 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25525 68(v),72(v),76(v) 19. CR ( 1) C 6 1.99942 -10.25525 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25525 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49164 22. CR ( 2) P 17 1.99865 -7.46627 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96019 25. CR ( 5) P 17 1.99983 -4.96019 26. RY*( 1) C 1 0.00114 0.96564 27. RY*( 2) C 1 0.00094 0.65362 28. RY*( 3) C 1 0.00094 0.65362 29. RY*( 4) C 1 0.00016 0.83841 30. RY*( 5) C 1 0.00001 4.05532 31. RY*( 6) C 1 0.00001 2.03311 32. RY*( 7) C 1 0.00001 2.04858 33. RY*( 8) C 1 0.00001 2.05975 34. RY*( 9) C 1 0.00001 1.74783 35. RY*( 10) C 1 0.00001 1.74779 36. RY*( 1) H 2 0.00059 0.56856 37. RY*( 2) H 2 0.00007 2.06281 38. RY*( 3) H 2 0.00005 2.14041 39. RY*( 4) H 2 0.00000 2.81567 40. RY*( 1) H 3 0.00059 0.56856 41. RY*( 2) H 3 0.00007 2.06281 42. RY*( 3) H 3 0.00005 2.14041 43. RY*( 4) H 3 0.00000 2.81567 44. RY*( 1) H 4 0.00059 0.56856 45. RY*( 2) H 4 0.00007 2.06281 46. RY*( 3) H 4 0.00005 2.14041 47. RY*( 4) H 4 0.00000 2.81567 48. RY*( 1) C 5 0.00114 0.96564 49. RY*( 2) C 5 0.00094 0.65362 50. RY*( 3) C 5 0.00094 0.65362 51. RY*( 4) C 5 0.00016 0.83841 52. RY*( 5) C 5 0.00001 4.05532 53. RY*( 6) C 5 0.00001 2.03311 54. RY*( 7) C 5 0.00001 2.04858 55. RY*( 8) C 5 0.00001 2.05975 56. RY*( 9) C 5 0.00001 1.74783 57. RY*( 10) C 5 0.00001 1.74779 58. RY*( 1) C 6 0.00114 0.96564 59. RY*( 2) C 6 0.00094 0.65362 60. RY*( 3) C 6 0.00094 0.65362 61. RY*( 4) C 6 0.00016 0.83841 62. RY*( 5) C 6 0.00001 4.05532 63. RY*( 6) C 6 0.00001 2.03311 64. RY*( 7) C 6 0.00001 2.04858 65. RY*( 8) C 6 0.00001 2.05975 66. RY*( 9) C 6 0.00001 1.74783 67. RY*( 10) C 6 0.00001 1.74779 68. RY*( 1) H 7 0.00059 0.56856 69. RY*( 2) H 7 0.00007 2.06281 70. RY*( 3) H 7 0.00005 2.14041 71. RY*( 4) H 7 0.00000 2.81567 72. RY*( 1) H 8 0.00059 0.56856 73. RY*( 2) H 8 0.00007 2.06281 74. RY*( 3) H 8 0.00005 2.14041 75. RY*( 4) H 8 0.00000 2.81567 76. RY*( 1) H 9 0.00059 0.56856 77. RY*( 2) H 9 0.00007 2.06281 78. RY*( 3) H 9 0.00005 2.14041 79. RY*( 4) H 9 0.00000 2.81567 80. RY*( 1) H 10 0.00059 0.56856 81. RY*( 2) H 10 0.00007 2.06281 82. RY*( 3) H 10 0.00005 2.14041 83. RY*( 4) H 10 0.00000 2.81567 84. RY*( 1) H 11 0.00059 0.56856 85. RY*( 2) H 11 0.00007 2.06281 86. RY*( 3) H 11 0.00005 2.14041 87. RY*( 4) H 11 0.00000 2.81567 88. RY*( 1) H 12 0.00059 0.56856 89. RY*( 2) H 12 0.00007 2.06281 90. RY*( 3) H 12 0.00005 2.14041 91. RY*( 4) H 12 0.00000 2.81567 92. RY*( 1) C 13 0.00114 0.96564 93. RY*( 2) C 13 0.00094 0.65362 94. RY*( 3) C 13 0.00094 0.65362 95. RY*( 4) C 13 0.00016 0.83841 96. RY*( 5) C 13 0.00001 4.05532 97. RY*( 6) C 13 0.00001 2.03311 98. RY*( 7) C 13 0.00001 2.04858 99. RY*( 8) C 13 0.00001 2.05975 100. RY*( 9) C 13 0.00001 1.74783 101. RY*( 10) C 13 0.00001 1.74779 102. RY*( 1) H 14 0.00059 0.56856 103. RY*( 2) H 14 0.00007 2.06281 104. RY*( 3) H 14 0.00005 2.14041 105. RY*( 4) H 14 0.00000 2.81567 106. RY*( 1) H 15 0.00059 0.56856 107. RY*( 2) H 15 0.00007 2.06281 108. RY*( 3) H 15 0.00005 2.14041 109. RY*( 4) H 15 0.00000 2.81567 110. RY*( 1) H 16 0.00059 0.56856 111. RY*( 2) H 16 0.00007 2.06281 112. RY*( 3) H 16 0.00005 2.14041 113. RY*( 4) H 16 0.00000 2.81567 114. RY*( 1) P 17 0.00546 0.85500 115. RY*( 2) P 17 0.00546 0.85500 116. RY*( 3) P 17 0.00546 0.85500 117. RY*( 4) P 17 0.00448 0.65130 118. RY*( 5) P 17 0.00448 0.65130 119. RY*( 6) P 17 0.00204 0.50084 120. RY*( 7) P 17 0.00048 0.22989 121. RY*( 8) P 17 0.00048 0.22989 122. RY*( 9) P 17 0.00048 0.22989 123. RY*( 10) P 17 0.00000 3.25253 124. BD*( 1) C 1 - H 2 0.00439 0.27762 125. BD*( 1) C 1 - H 3 0.00439 0.27762 126. BD*( 1) C 1 - H 4 0.00439 0.27762 127. BD*( 1) C 1 - P 17 0.04345 0.03227 128. BD*( 1) C 5 - H 7 0.00439 0.27762 129. BD*( 1) C 5 - H 8 0.00439 0.27762 130. BD*( 1) C 5 - H 9 0.00439 0.27762 131. BD*( 1) C 5 - P 17 0.04345 0.03227 132. BD*( 1) C 6 - H 10 0.00439 0.27762 133. BD*( 1) C 6 - H 11 0.00439 0.27762 134. BD*( 1) C 6 - H 12 0.00439 0.27762 135. BD*( 1) C 6 - P 17 0.04345 0.03227 136. BD*( 1) C 13 - H 14 0.00439 0.27762 137. BD*( 1) C 13 - H 15 0.00439 0.27762 138. BD*( 1) C 13 - H 16 0.00439 0.27762 139. BD*( 1) C 13 - P 17 0.04345 0.03227 ------------------------------- Total Lewis 49.72320 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-135|SP|RB3LYP|6-31G(d,p)|C4H12P1(1+)|KK2311 |19-Nov-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity in t=ultrafine scf=conver=9||KK_P_MOs||1,1|C,0,1.04870621,1.04870621,1.04 870621|H,0,1.68345487,1.68345487,0.42464232|H,0,0.42464232,1.68345487, 1.68345487|H,0,1.68345487,0.42464232,1.68345487|C,0,-1.04870621,-1.048 70621,1.04870621|C,0,1.04870621,-1.04870621,-1.04870621|H,0,-1.6834548 7,-1.68345487,0.42464232|H,0,-0.42464232,-1.68345487,1.68345487|H,0,-1 .68345487,-0.42464232,1.68345487|H,0,1.68345487,-1.68345487,-0.4246423 2|H,0,0.42464232,-1.68345487,-1.68345487|H,0,1.68345487,-0.42464232,-1 .68345487|C,0,-1.04870621,1.04870621,-1.04870621|H,0,-1.68345487,0.424 64232,-1.68345487|H,0,-1.68345487,1.68345487,-0.42464232|H,0,-0.424642 32,1.68345487,-1.68345487|P,0,0.,0.,0.||Version=EM64W-G09RevD.01|State =1-A1|HF=-500.8270304|RMSD=1.486e-010|Dipole=0.,0.,0.|Quadrupole=0.,0. ,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6SGD(H2)]||@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 15:42:55 2013.