Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4760. 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-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ly2412\Desktop\3rdyearlab\project\LY_PCH34_pop_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ult rafine 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=-5,116=1/1,2,3; 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; ------------------ P(CH3)4 population ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04868 1.04868 1.04868 H 0.42464 1.68344 1.68344 H 1.68344 0.42464 1.68344 H 1.68344 1.68344 0.42464 C -1.04868 -1.04868 1.04868 H -1.68344 -0.42464 1.68344 H -1.68344 -1.68344 0.42464 H -0.42464 -1.68344 1.68344 C 1.04868 -1.04868 -1.04868 H 0.42464 -1.68344 -1.68344 H 1.68344 -0.42464 -1.68344 H 1.68344 -1.68344 -0.42464 C -1.04868 1.04868 -1.04868 H -1.68344 1.68344 -0.42464 H -0.42464 1.68344 -1.68344 H -1.68344 0.42464 -1.68344 P 0. 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048677 1.048677 1.048677 2 1 0 0.424642 1.683443 1.683443 3 1 0 1.683443 0.424642 1.683443 4 1 0 1.683443 1.683443 0.424642 5 6 0 -1.048677 -1.048677 1.048677 6 1 0 -1.683443 -0.424642 1.683443 7 1 0 -1.683443 -1.683443 0.424642 8 1 0 -0.424642 -1.683443 1.683443 9 6 0 1.048677 -1.048677 -1.048677 10 1 0 0.424642 -1.683443 -1.683443 11 1 0 1.683443 -0.424642 -1.683443 12 1 0 1.683443 -1.683443 -0.424642 13 6 0 -1.048677 1.048677 -1.048677 14 1 0 -1.683443 1.683443 -0.424642 15 1 0 -0.424642 1.683443 -1.683443 16 1 0 -1.683443 0.424642 -1.683443 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093287 0.000000 3 H 1.093287 1.780215 0.000000 4 H 1.093287 1.780215 1.780215 0.000000 5 C 2.966108 3.168293 3.168293 3.913871 0.000000 6 H 3.168293 2.981282 3.472349 4.167077 1.093287 7 H 3.913871 4.167077 4.167077 4.761497 1.093287 8 H 3.168293 3.472349 2.981282 4.167077 1.093287 9 C 2.966108 3.913871 3.168293 3.168293 2.966108 10 H 3.913871 4.761497 4.167077 4.167077 3.168293 11 H 3.168293 4.167077 3.472349 2.981282 3.913871 12 H 3.168293 4.167077 2.981282 3.472349 3.168293 13 C 2.966108 3.168293 3.913871 3.168293 2.966108 14 H 3.168293 2.981282 4.167077 3.472349 3.168293 15 H 3.168293 3.472349 4.167077 2.981282 3.913871 16 H 3.913871 4.167077 4.761497 4.167077 3.168293 17 P 1.816363 2.418322 2.418322 2.418322 1.816363 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 3.913871 3.168293 3.168293 0.000000 10 H 4.167077 2.981282 3.472349 1.093287 0.000000 11 H 4.761497 4.167077 4.167077 1.093287 1.780215 12 H 4.167077 3.472349 2.981282 1.093287 1.780215 13 C 3.168293 3.168293 3.913871 2.966108 3.168293 14 H 2.981282 3.472349 4.167077 3.913871 4.167077 15 H 4.167077 4.167077 4.761497 3.168293 3.472349 16 H 3.472349 2.981282 4.167077 3.168293 2.981282 17 P 2.418322 2.418322 2.418322 1.816363 2.418322 11 12 13 14 15 11 H 0.000000 12 H 1.780215 0.000000 13 C 3.168293 3.913871 0.000000 14 H 4.167077 4.761497 1.093287 0.000000 15 H 2.981282 4.167077 1.093287 1.780215 0.000000 16 H 3.472349 4.167077 1.093287 1.780215 1.780215 17 P 2.418322 2.418322 1.816363 2.418322 2.418322 16 17 16 H 0.000000 17 P 2.418322 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 1.048677 1.048677 1.048677 2 1 0 0.424642 1.683443 1.683443 3 1 0 1.683443 0.424642 1.683443 4 1 0 1.683443 1.683443 0.424642 5 6 0 -1.048677 -1.048677 1.048677 6 1 0 -1.683443 -0.424642 1.683443 7 1 0 -1.683443 -1.683443 0.424642 8 1 0 -0.424642 -1.683443 1.683443 9 6 0 1.048677 -1.048677 -1.048677 10 1 0 0.424642 -1.683443 -1.683443 11 1 0 1.683443 -0.424642 -1.683443 12 1 0 1.683443 -1.683443 -0.424642 13 6 0 -1.048677 1.048677 -1.048677 14 1 0 -1.683443 1.683443 -0.424642 15 1 0 -0.424642 1.683443 -1.683443 16 1 0 -1.683443 0.424642 -1.683443 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090589 3.3090589 3.3090589 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 262.6819709139 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) = -500.827030389 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 -10.37611 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99276 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73301 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60226 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10153 -0.05097 Alpha virt. eigenvalues -- -0.04129 -0.04129 -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 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29671 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46739 0.46739 0.46739 0.47405 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57691 0.57691 0.57691 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71108 0.71622 0.71622 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81616 0.81616 0.81616 1.09570 Alpha virt. eigenvalues -- 1.09570 1.09570 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23839 1.30723 1.30723 1.50576 1.50576 Alpha virt. eigenvalues -- 1.50576 1.75111 1.85233 1.85233 1.85233 Alpha virt. eigenvalues -- 1.85331 1.87437 1.87437 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93275 1.93275 1.93275 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14680 2.14680 2.14680 Alpha virt. eigenvalues -- 2.19106 2.19106 2.19106 2.19407 2.19407 Alpha virt. eigenvalues -- 2.41972 2.47515 2.47515 2.47515 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65368 2.65368 2.65368 2.67390 Alpha virt. eigenvalues -- 2.67390 2.67390 2.95829 3.00655 3.00655 Alpha virt. eigenvalues -- 3.00655 3.22461 3.22461 3.22461 3.24336 Alpha virt. eigenvalues -- 3.24336 3.25161 3.25161 3.25161 3.34972 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 -10.37611 -10.37611 -10.37611 -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 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00135 9 3PZ 0.00004 0.00027 0.00027 0.00047 0.00135 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 13 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 17 2S -0.00033 0.00157 0.00082 0.00082 0.00047 18 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 19 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 20 3PZ 0.00003 0.00001 0.00009 0.00006 0.00008 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 0.00003 0.00006 0.00001 0.00009 0.00008 24 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 25 3PZ 0.00003 0.00009 0.00001 0.00006 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 0.00006 0.00009 0.00001 0.00008 29 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 30 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 31 5 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 32 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 33 2PX 0.00005 -0.00016 -0.00011 0.00011 0.00011 34 2PY 0.00005 -0.00011 -0.00016 0.00011 0.00011 35 2PZ -0.00005 0.00011 0.00011 -0.00016 -0.00011 36 3S 0.00069 0.00776 0.00776 -0.00776 -0.00964 37 3PX -0.00004 0.00047 0.00027 -0.00027 -0.00135 38 3PY -0.00004 0.00027 0.00047 -0.00027 -0.00135 39 3PZ 0.00004 -0.00027 -0.00027 0.00047 0.00135 40 4XX -0.00004 0.00447 0.00453 -0.00453 -0.00452 41 4YY -0.00004 0.00453 0.00447 -0.00453 -0.00452 42 4ZZ -0.00004 0.00453 0.00453 -0.00447 -0.00452 43 4XY -0.00008 0.00005 0.00005 -0.00008 -0.00012 44 4XZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 45 4YZ 0.00008 -0.00008 -0.00005 0.00005 0.00012 46 6 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 47 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 48 3PX -0.00003 0.00006 0.00001 -0.00009 -0.00008 49 3PY 0.00001 -0.00007 -0.00010 0.00007 0.00009 50 3PZ 0.00003 -0.00009 -0.00001 0.00006 0.00008 51 7 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 52 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 53 3PX -0.00003 0.00006 0.00009 -0.00001 -0.00008 54 3PY -0.00003 0.00009 0.00006 -0.00001 -0.00008 55 3PZ -0.00001 0.00007 0.00007 -0.00010 -0.00009 56 8 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 57 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 58 3PX 0.00001 -0.00010 -0.00007 0.00007 0.00009 59 3PY -0.00003 0.00001 0.00006 -0.00009 -0.00008 60 3PZ 0.00003 -0.00001 -0.00009 0.00006 0.00008 61 9 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 62 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 63 2PX -0.00005 -0.00016 0.00011 0.00011 -0.00011 64 2PY 0.00005 0.00011 -0.00016 -0.00011 0.00011 65 2PZ 0.00005 0.00011 -0.00011 -0.00016 0.00011 66 3S 0.00069 -0.00776 0.00776 0.00776 -0.00964 67 3PX 0.00004 0.00047 -0.00027 -0.00027 0.00135 68 3PY -0.00004 -0.00027 0.00047 0.00027 -0.00135 69 3PZ -0.00004 -0.00027 0.00027 0.00047 -0.00135 70 4XX -0.00004 -0.00447 0.00453 0.00453 -0.00452 71 4YY -0.00004 -0.00453 0.00447 0.00453 -0.00452 72 4ZZ -0.00004 -0.00453 0.00453 0.00447 -0.00452 73 4XY 0.00008 0.00005 -0.00005 -0.00008 0.00012 74 4XZ 0.00008 0.00005 -0.00008 -0.00005 0.00012 75 4YZ -0.00008 -0.00008 0.00005 0.00005 -0.00012 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 -0.00001 -0.00010 0.00007 0.00007 -0.00009 79 3PY -0.00003 -0.00001 0.00006 0.00009 -0.00008 80 3PZ -0.00003 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0.71157 36 3S 0.69083 37 3PX 0.34142 38 3PY 0.34142 39 3PZ 0.34142 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51537 47 2S 0.27858 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51537 52 2S 0.27858 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51537 57 2S 0.27858 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68070 63 2PX 0.71157 64 2PY 0.71157 65 2PZ 0.71157 66 3S 0.69083 67 3PX 0.34142 68 3PY 0.34142 69 3PZ 0.34142 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51537 77 2S 0.27858 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51537 82 2S 0.27858 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51537 87 2S 0.27858 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68070 93 2PX 0.71157 94 2PY 0.71157 95 2PZ 0.71157 96 3S 0.69083 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 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51537 112 2S 0.27858 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51537 117 2S 0.27858 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 1.21060 127 3PX 0.79624 128 3PY 0.79624 129 3PZ 0.79624 130 4S 0.14946 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 0.05765 138 5XZ 0.05765 139 5YZ 0.05765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135717 0.377513 0.377513 0.377513 -0.032269 -0.001795 2 H 0.377513 0.484053 -0.016361 -0.016361 -0.001795 0.000785 3 H 0.377513 -0.016361 0.484053 -0.016361 -0.001795 -0.000137 4 H 0.377513 -0.016361 -0.016361 0.484053 0.001668 0.000006 5 C -0.032269 -0.001795 -0.001795 0.001668 5.135717 0.377513 6 H -0.001795 0.000785 -0.000137 0.000006 0.377513 0.484053 7 H 0.001668 0.000006 0.000006 -0.000029 0.377513 -0.016361 8 H -0.001795 -0.000137 0.000785 0.000006 0.377513 -0.016361 9 C -0.032269 0.001668 -0.001795 -0.001795 -0.032269 0.001668 10 H 0.001668 -0.000029 0.000006 0.000006 -0.001795 0.000006 11 H -0.001795 0.000006 -0.000137 0.000785 0.001668 -0.000029 12 H -0.001795 0.000006 0.000785 -0.000137 -0.001795 0.000006 13 C -0.032269 -0.001795 0.001668 -0.001795 -0.032269 -0.001795 14 H -0.001795 0.000785 0.000006 -0.000137 -0.001795 0.000785 15 H -0.001795 -0.000137 0.000006 0.000785 0.001668 0.000006 16 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 -0.000137 17 P 0.345297 -0.021434 -0.021434 -0.021434 0.345297 -0.021434 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032269 0.001668 -0.001795 -0.001795 2 H 0.000006 -0.000137 0.001668 -0.000029 0.000006 0.000006 3 H 0.000006 0.000785 -0.001795 0.000006 -0.000137 0.000785 4 H -0.000029 0.000006 -0.001795 0.000006 0.000785 -0.000137 5 C 0.377513 0.377513 -0.032269 -0.001795 0.001668 -0.001795 6 H -0.016361 -0.016361 0.001668 0.000006 -0.000029 0.000006 7 H 0.484053 -0.016361 -0.001795 0.000785 0.000006 -0.000137 8 H -0.016361 0.484053 -0.001795 -0.000137 0.000006 0.000785 9 C -0.001795 -0.001795 5.135717 0.377513 0.377513 0.377513 10 H 0.000785 -0.000137 0.377513 0.484053 -0.016361 -0.016361 11 H 0.000006 0.000006 0.377513 -0.016361 0.484053 -0.016361 12 H -0.000137 0.000785 0.377513 -0.016361 -0.016361 0.484053 13 C -0.001795 0.001668 -0.032269 -0.001795 -0.001795 0.001668 14 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001795 -0.000137 0.000785 0.000006 16 H 0.000785 0.000006 -0.001795 0.000785 -0.000137 0.000006 17 P -0.021434 -0.021434 0.345297 -0.021434 -0.021434 -0.021434 13 14 15 16 17 1 C -0.032269 -0.001795 -0.001795 0.001668 0.345297 2 H -0.001795 0.000785 -0.000137 0.000006 -0.021434 3 H 0.001668 0.000006 0.000006 -0.000029 -0.021434 4 H -0.001795 -0.000137 0.000785 0.000006 -0.021434 5 C -0.032269 -0.001795 0.001668 -0.001795 0.345297 6 H -0.001795 0.000785 0.000006 -0.000137 -0.021434 7 H -0.001795 -0.000137 0.000006 0.000785 -0.021434 8 H 0.001668 0.000006 -0.000029 0.000006 -0.021434 9 C -0.032269 0.001668 -0.001795 -0.001795 0.345297 10 H -0.001795 0.000006 -0.000137 0.000785 -0.021434 11 H -0.001795 0.000006 0.000785 -0.000137 -0.021434 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021434 13 C 5.135717 0.377513 0.377513 0.377513 0.345297 14 H 0.377513 0.484053 -0.016361 -0.016361 -0.021434 15 H 0.377513 -0.016361 0.484053 -0.016361 -0.021434 16 H 0.377513 -0.016361 -0.016361 0.484053 -0.021434 17 P 0.345297 -0.021434 -0.021434 -0.021434 13.150813 Mulliken charges: 1 1 C -0.510979 2 H 0.193225 3 H 0.193225 4 H 0.193225 5 C -0.510979 6 H 0.193225 7 H 0.193225 8 H 0.193225 9 C -0.510979 10 H 0.193225 11 H 0.193225 12 H 0.193225 13 C -0.510979 14 H 0.193225 15 H 0.193225 16 H 0.193225 17 P 0.725211 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068697 5 C 0.068697 9 C 0.068697 13 C 0.068697 17 P 0.725211 Electronic spatial extent (au): = 603.1035 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= -31.2635 YY= -31.2635 ZZ= -31.2635 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= 1.9861 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8465 YYYY= -246.8465 ZZZZ= -246.8465 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3942 XXZZ= -74.3942 YYZZ= -74.3942 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626819709139D+02 E-N=-1.693581030413D+03 KE= 4.978543243672D+02 Symmetry A KE= 2.853339345081D+02 Symmetry B1 KE= 7.084012995305D+01 Symmetry B2 KE= 7.084012995305D+01 Symmetry B3 KE= 7.084012995305D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342850 106.043707 2 (T2)--O -10.376113 15.881639 3 (T2)--O -10.376113 15.881639 4 (T2)--O -10.376113 15.881639 5 (A1)--O -10.376107 15.882447 6 (A1)--O -6.808267 15.682456 7 (T2)--O -4.969810 14.704871 8 (T2)--O -4.969810 14.704871 9 (T2)--O -4.969810 14.704871 10 (A1)--O -0.992758 1.499419 11 (T2)--O -0.890859 1.374181 12 (T2)--O -0.890859 1.374181 13 (T2)--O -0.890859 1.374181 14 (A1)--O -0.733010 1.627642 15 (T2)--O -0.633755 1.029759 16 (T2)--O -0.633755 1.029759 17 (T2)--O -0.633755 1.029759 18 (E)--O -0.602264 0.965648 19 (E)--O -0.602264 0.965648 20 (T1)--O -0.578760 1.048147 21 (T1)--O -0.578760 1.048147 22 (T1)--O -0.578760 1.048147 23 (T2)--O -0.539290 1.381469 24 (T2)--O -0.539290 1.381469 25 (T2)--O -0.539290 1.381469 26 (T2)--V -0.110046 1.504111 27 (T2)--V -0.110046 1.504111 28 (T2)--V -0.110046 1.504111 29 (A1)--V -0.101532 0.893018 30 (A1)--V -0.050971 2.726551 31 (E)--V -0.041289 0.829330 32 (E)--V -0.041289 0.829330 33 (T2)--V -0.038236 0.862961 34 (T2)--V -0.038236 0.862961 35 (T2)--V -0.038236 0.862961 36 (T2)--V 0.006382 1.143535 37 (T2)--V 0.006382 1.143535 38 (T2)--V 0.006382 1.143535 39 (T1)--V 0.025570 1.012215 40 (T1)--V 0.025570 1.012215 41 (T1)--V 0.025570 1.012215 42 (T2)--V 0.197214 1.952168 43 (T2)--V 0.197214 1.952168 44 (T2)--V 0.197214 1.952168 45 (E)--V 0.247606 1.735064 46 (E)--V 0.247606 1.735064 47 (A1)--V 0.296708 1.650384 48 (T2)--V 0.435797 1.925079 49 (T2)--V 0.435797 1.925079 50 (T2)--V 0.435797 1.925079 51 (T2)--V 0.467392 1.878493 52 (T2)--V 0.467392 1.878493 53 (T2)--V 0.467392 1.878493 54 (A1)--V 0.474051 1.859515 55 (E)--V 0.569662 1.890950 56 (E)--V 0.569662 1.890950 57 (T1)--V 0.576905 1.779473 58 (T1)--V 0.576905 1.779473 59 (T1)--V 0.576905 1.779473 60 (T2)--V 0.685473 2.264896 61 (T2)--V 0.685473 2.264896 62 (T2)--V 0.685473 2.264896 63 (T1)--V 0.697369 2.477533 64 (T1)--V 0.697369 2.477533 65 (T1)--V 0.697369 2.477533 66 (A1)--V 0.711075 2.552135 67 (T2)--V 0.716223 2.657984 68 (T2)--V 0.716223 2.657984 69 (T2)--V 0.716223 2.657984 70 (E)--V 0.741097 2.422221 71 (E)--V 0.741097 2.422221 72 (T2)--V 0.816158 2.752799 73 (T2)--V 0.816158 2.752799 74 (T2)--V 0.816158 2.752799 75 (T2)--V 1.095699 2.254673 76 (T2)--V 1.095699 2.254673 77 (T2)--V 1.095699 2.254673 78 (T1)--V 1.228247 2.454549 79 (T1)--V 1.228247 2.454549 80 (T1)--V 1.228247 2.454549 81 (A1)--V 1.238395 2.314794 82 (E)--V 1.307234 2.554033 83 (E)--V 1.307234 2.554033 84 (T2)--V 1.505760 2.729327 85 (T2)--V 1.505760 2.729327 86 (T2)--V 1.505760 2.729327 87 (A1)--V 1.751113 3.728089 88 (T1)--V 1.852328 2.841560 89 (T1)--V 1.852328 2.841560 90 (T1)--V 1.852328 2.841560 91 (A2)--V 1.853308 2.835632 92 (E)--V 1.874369 3.113439 93 (E)--V 1.874369 3.113439 94 (T2)--V 1.880101 3.197245 95 (T2)--V 1.880101 3.197245 96 (T2)--V 1.880101 3.197245 97 (T1)--V 1.932751 3.277299 98 (T1)--V 1.932751 3.277299 99 (T1)--V 1.932751 3.277299 100 (T2)--V 1.965388 3.591661 101 (T2)--V 1.965388 3.591661 102 (T2)--V 1.965388 3.591661 103 (T1)--V 2.146798 3.208564 104 (T1)--V 2.146798 3.208564 105 (T1)--V 2.146798 3.208564 106 (T2)--V 2.191061 3.327925 107 (T2)--V 2.191061 3.327925 108 (T2)--V 2.191061 3.327925 109 (E)--V 2.194067 3.379227 110 (E)--V 2.194067 3.379227 111 (A1)--V 2.419717 3.507244 112 (T2)--V 2.475151 3.540551 113 (T2)--V 2.475151 3.540551 114 (T2)--V 2.475151 3.540551 115 (E)--V 2.611367 3.783963 116 (E)--V 2.611367 3.783963 117 (T1)--V 2.653676 3.780619 118 (T1)--V 2.653676 3.780619 119 (T1)--V 2.653676 3.780619 120 (T2)--V 2.673896 3.825410 121 (T2)--V 2.673896 3.825410 122 (T2)--V 2.673896 3.825410 123 (A1)--V 2.958294 5.191254 124 (T2)--V 3.006555 4.925815 125 (T2)--V 3.006555 4.925815 126 (T2)--V 3.006555 4.925815 127 (T2)--V 3.224615 5.073310 128 (T2)--V 3.224615 5.073310 129 (T2)--V 3.224615 5.073310 130 (E)--V 3.243363 5.076189 131 (E)--V 3.243363 5.076189 132 (T1)--V 3.251606 5.055301 133 (T1)--V 3.251606 5.055301 134 (T1)--V 3.251606 5.055301 135 (A1)--V 3.349718 10.516753 136 (A1)--V 4.262493 9.986750 137 (T2)--V 4.273433 10.005177 138 (T2)--V 4.273433 10.005177 139 (T2)--V 4.273433 10.005177 Total kinetic energy from orbitals= 4.978543243672D+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: P(CH3)4 population 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 -10.25525 2 C 1 S Val( 2S) 1.20598 -0.52900 3 C 1 S Ryd( 3S) 0.00142 1.00832 4 C 1 S Ryd( 4S) 0.00001 4.10825 5 C 1 px Val( 2p) 1.28202 -0.31706 6 C 1 px Ryd( 3p) 0.00146 0.48999 7 C 1 py Val( 2p) 1.28202 -0.31706 8 C 1 py Ryd( 3p) 0.00146 0.48999 9 C 1 pz Val( 2p) 1.28202 -0.31706 10 C 1 pz Ryd( 3p) 0.00146 0.48999 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 1.75465 15 C 1 dz2 Ryd( 3d) 0.00010 1.75465 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) 0.00014 2.35312 19 H 2 py Ryd( 2p) 0.00017 2.37138 20 H 2 pz Ryd( 2p) 0.00017 2.37138 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) 0.00017 2.37138 24 H 3 py Ryd( 2p) 0.00014 2.35312 25 H 3 pz Ryd( 2p) 0.00017 2.37138 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 2.37138 29 H 4 py Ryd( 2p) 0.00017 2.37138 30 H 4 pz Ryd( 2p) 0.00014 2.35312 31 C 5 S Cor( 1S) 1.99942 -10.25525 32 C 5 S Val( 2S) 1.20598 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00832 34 C 5 S Ryd( 4S) 0.00001 4.10825 35 C 5 px Val( 2p) 1.28202 -0.31706 36 C 5 px Ryd( 3p) 0.00146 0.48999 37 C 5 py Val( 2p) 1.28202 -0.31706 38 C 5 py Ryd( 3p) 0.00146 0.48999 39 C 5 pz Val( 2p) 1.28202 -0.31706 40 C 5 pz Ryd( 3p) 0.00146 0.48999 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 1.75465 45 C 5 dz2 Ryd( 3d) 0.00010 1.75465 46 H 6 S Val( 1S) 0.70113 -0.07623 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00017 2.37138 49 H 6 py Ryd( 2p) 0.00014 2.35312 50 H 6 pz Ryd( 2p) 0.00017 2.37138 51 H 7 S Val( 1S) 0.70113 -0.07623 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00017 2.37138 54 H 7 py Ryd( 2p) 0.00017 2.37138 55 H 7 pz Ryd( 2p) 0.00014 2.35312 56 H 8 S Val( 1S) 0.70113 -0.07623 57 H 8 S Ryd( 2S) 0.00056 0.49628 58 H 8 px Ryd( 2p) 0.00014 2.35312 59 H 8 py Ryd( 2p) 0.00017 2.37138 60 H 8 pz Ryd( 2p) 0.00017 2.37138 61 C 9 S Cor( 1S) 1.99942 -10.25525 62 C 9 S Val( 2S) 1.20598 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00832 64 C 9 S Ryd( 4S) 0.00001 4.10825 65 C 9 px Val( 2p) 1.28202 -0.31706 66 C 9 px Ryd( 3p) 0.00146 0.48999 67 C 9 py Val( 2p) 1.28202 -0.31706 68 C 9 py Ryd( 3p) 0.00146 0.48999 69 C 9 pz Val( 2p) 1.28202 -0.31706 70 C 9 pz Ryd( 3p) 0.00146 0.48999 71 C 9 dxy Ryd( 3d) 0.00094 2.23939 72 C 9 dxz Ryd( 3d) 0.00094 2.23939 73 C 9 dyz Ryd( 3d) 0.00094 2.23939 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75465 75 C 9 dz2 Ryd( 3d) 0.00010 1.75465 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) 0.00014 2.35312 79 H 10 py Ryd( 2p) 0.00017 2.37138 80 H 10 pz Ryd( 2p) 0.00017 2.37138 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) 0.00017 2.37138 84 H 11 py Ryd( 2p) 0.00014 2.35312 85 H 11 pz Ryd( 2p) 0.00017 2.37138 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 2.37138 89 H 12 py Ryd( 2p) 0.00017 2.37138 90 H 12 pz Ryd( 2p) 0.00014 2.35312 91 C 13 S Cor( 1S) 1.99942 -10.25525 92 C 13 S Val( 2S) 1.20598 -0.52900 93 C 13 S Ryd( 3S) 0.00142 1.00832 94 C 13 S Ryd( 4S) 0.00001 4.10825 95 C 13 px Val( 2p) 1.28202 -0.31706 96 C 13 px Ryd( 3p) 0.00146 0.48999 97 C 13 py Val( 2p) 1.28202 -0.31706 98 C 13 py Ryd( 3p) 0.00146 0.48999 99 C 13 pz Val( 2p) 1.28202 -0.31706 100 C 13 pz Ryd( 3p) 0.00146 0.48999 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 1.75465 105 C 13 dz2 Ryd( 3d) 0.00010 1.75465 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 2.37138 109 H 14 py Ryd( 2p) 0.00017 2.37138 110 H 14 pz Ryd( 2p) 0.00014 2.35312 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) 0.00014 2.35312 114 H 15 py Ryd( 2p) 0.00017 2.37138 115 H 15 pz Ryd( 2p) 0.00017 2.37138 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) 0.00017 2.37138 119 H 16 py Ryd( 2p) 0.00014 2.35312 120 H 16 pz Ryd( 2p) 0.00017 2.37138 121 P 17 S Cor( 1S) 2.00000 -76.49160 122 P 17 S Cor( 2S) 1.99865 -7.46655 123 P 17 S Val( 3S) 1.03682 -0.56881 124 P 17 S Ryd( 4S) 0.00204 0.50109 125 P 17 S Ryd( 5S) 0.00000 3.25256 126 P 17 px Cor( 2p) 1.99983 -4.96019 127 P 17 px Val( 3p) 0.75042 -0.24742 128 P 17 px Ryd( 4p) 0.00056 0.22889 129 P 17 py Cor( 2p) 1.99983 -4.96019 130 P 17 py Val( 3p) 0.75042 -0.24742 131 P 17 py Ryd( 4p) 0.00056 0.22889 132 P 17 pz Cor( 2p) 1.99983 -4.96019 133 P 17 pz Val( 3p) 0.75042 -0.24742 134 P 17 pz Ryd( 4p) 0.00056 0.22889 135 P 17 dxy Ryd( 3d) 0.01133 0.87834 136 P 17 dxz Ryd( 3d) 0.01133 0.87834 137 P 17 dyz Ryd( 3d) 0.01133 0.87834 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65132 139 P 17 dz2 Ryd( 3d) 0.00448 0.65132 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 -1.06027 1.99942 5.05202 0.00882 7.06027 H 2 0.29783 0.00000 0.70113 0.00104 0.70217 H 3 0.29783 0.00000 0.70113 0.00104 0.70217 H 4 0.29783 0.00000 0.70113 0.00104 0.70217 C 5 -1.06027 1.99942 5.05202 0.00882 7.06027 H 6 0.29783 0.00000 0.70113 0.00104 0.70217 H 7 0.29783 0.00000 0.70113 0.00104 0.70217 H 8 0.29783 0.00000 0.70113 0.00104 0.70217 C 9 -1.06027 1.99942 5.05202 0.00882 7.06027 H 10 0.29783 0.00000 0.70113 0.00104 0.70217 H 11 0.29783 0.00000 0.70113 0.00104 0.70217 H 12 0.29783 0.00000 0.70113 0.00104 0.70217 C 13 -1.06027 1.99942 5.05202 0.00882 7.06027 H 14 0.29783 0.00000 0.70113 0.00104 0.70217 H 15 0.29783 0.00000 0.70113 0.00104 0.70217 H 16 0.29783 0.00000 0.70113 0.00104 0.70217 P 17 1.66712 9.99814 3.28807 0.04668 13.33288 ======================================================================= * 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) 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 49.72319 0.27681 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 31.72739 ( 99.148% of 32) ================== ============================ Total Lewis 49.72319 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22650 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27681 ( 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 -0.4991 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 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 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 0.5006 0.0117 -0.4991 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -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 0.5006 0.0117 -0.4991 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 4. (1.98031) 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 0.0091 -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 6 ( 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 0.4991 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98385) 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 -0.4991 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 7. (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 0.4991 -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 8. (1.98031) 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 -0.0091 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 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4991 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 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 10. (1.98385) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4991 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 11. (1.98385) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4991 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 12. (1.98031) 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 0.0091 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 0.5006 0.0117 0.4991 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 14. (1.98385) 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 0.4991 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 15. (1.98385) BD ( 1) C 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 -0.5006 -0.0117 -0.4991 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 16. (1.98031) 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 -0.0091 -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 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0961 0.0961 0.0961 0.0000 0.0000 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 0.2040 -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%)d50.92( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1670 -0.0989 -0.0989 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.89( 95.43%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.1670 -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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.0989 -0.1670 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( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0961 -0.0961 -0.0961 0.0000 0.0000 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 0.2040 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%)d50.92( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.1670 -0.0989 59. (0.00007) RY*( 2) H 6 s( 4.57%)p20.89( 95.43%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.0989 -0.1670 63. (0.00007) RY*( 2) H 7 s( 4.57%)p20.89( 95.43%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1670 0.0989 -0.0989 67. (0.00007) RY*( 2) H 8 s( 4.57%)p20.89( 95.43%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0961 -0.0961 0.0961 0.0000 0.0000 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 -0.1433 -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 0.7818 0.2040 -0.0994 0.1047 -0.0021 0.1433 73. (0.00016) RY*( 4) C 9 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 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( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1670 0.0989 0.0989 81. (0.00007) RY*( 2) H 10 s( 4.57%)p20.89( 95.43%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.1670 0.0989 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.89( 95.43%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.0989 0.1670 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.89( 95.43%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0961 0.0961 -0.0961 0.0000 0.0000 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 0.2040 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%)d50.92( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.0989 0.1670 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1670 -0.0989 0.0989 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.89( 95.43%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.1670 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 0.1211 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 0.1211 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 0.1211 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 0.4991 -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 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 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 -0.5006 -0.0117 0.4991 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 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 -0.5006 -0.0117 0.4991 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* 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 -0.0091 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 6 ( 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 -0.4991 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4991 -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 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4991 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 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* 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 0.0091 -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 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4991 -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 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4991 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)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 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 135. (0.04345) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* 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 -0.0091 -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 -0.5006 -0.0117 -0.4991 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4991 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 138. (0.00439) BD*( 1) C 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 0.5006 0.0117 0.4991 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* 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 0.0091 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 54.5 134.5 54.0 133.4 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 315.5 54.0 316.6 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 124.8 45.0 123.8 45.0 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 10 125.5 225.5 126.0 226.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 44.5 126.0 43.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 315.0 56.2 315.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 135.0 56.2 135.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 45.5 126.0 46.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 224.5 126.0 223.4 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 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - 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 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 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 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - 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 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98385 -0.69147 135(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69147 139(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69147 131(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78615 131(g),135(g),139(g),129(v) 132(v),138(v) 5. BD ( 1) C 5 - H 6 1.98385 -0.69147 135(v) 6. BD ( 1) C 5 - H 7 1.98385 -0.69147 127(v) 7. BD ( 1) C 5 - H 8 1.98385 -0.69147 139(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78615 127(g),135(g),139(g),126(v) 133(v),137(v) 9. BD ( 1) C 9 - H 10 1.98385 -0.69147 127(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69147 131(v) 11. BD ( 1) C 9 - H 12 1.98385 -0.69147 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78615 127(g),131(g),139(g),124(v) 128(v),136(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69147 135(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69147 131(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69147 127(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78615 127(g),131(g),135(g),125(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25524 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25524 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25524 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25524 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49159 22. CR ( 2) P 17 1.99865 -7.46630 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 0.96566 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 0.83842 30. RY*( 5) C 1 0.00001 4.05533 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 2.05976 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 0.56854 37. RY*( 2) H 2 0.00007 2.06282 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 0.56854 41. RY*( 2) H 3 0.00007 2.06282 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 0.56854 45. RY*( 2) H 4 0.00007 2.06282 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 0.96566 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 0.83842 52. RY*( 5) C 5 0.00001 4.05533 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 2.05976 56. RY*( 9) C 5 0.00001 1.74783 57. RY*( 10) C 5 0.00001 1.74779 58. RY*( 1) H 6 0.00059 0.56854 59. RY*( 2) H 6 0.00007 2.06282 60. RY*( 3) H 6 0.00005 2.14041 61. RY*( 4) H 6 0.00000 2.81567 62. RY*( 1) H 7 0.00059 0.56854 63. RY*( 2) H 7 0.00007 2.06282 64. RY*( 3) H 7 0.00005 2.14041 65. RY*( 4) H 7 0.00000 2.81567 66. RY*( 1) H 8 0.00059 0.56854 67. RY*( 2) H 8 0.00007 2.06282 68. RY*( 3) H 8 0.00005 2.14041 69. RY*( 4) H 8 0.00000 2.81567 70. RY*( 1) C 9 0.00114 0.96566 71. RY*( 2) C 9 0.00094 0.65362 72. RY*( 3) C 9 0.00094 0.65362 73. RY*( 4) C 9 0.00016 0.83842 74. RY*( 5) C 9 0.00001 4.05533 75. RY*( 6) C 9 0.00001 2.03311 76. RY*( 7) C 9 0.00001 2.04858 77. RY*( 8) C 9 0.00001 2.05976 78. RY*( 9) C 9 0.00001 1.74783 79. RY*( 10) C 9 0.00001 1.74779 80. RY*( 1) H 10 0.00059 0.56854 81. RY*( 2) H 10 0.00007 2.06282 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 0.56854 85. RY*( 2) H 11 0.00007 2.06282 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 0.56854 89. RY*( 2) H 12 0.00007 2.06282 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 0.96566 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 0.83842 96. RY*( 5) C 13 0.00001 4.05533 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 2.05976 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 0.56854 103. RY*( 2) H 14 0.00007 2.06282 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 0.56854 107. RY*( 2) H 15 0.00007 2.06282 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 0.56854 111. RY*( 2) H 16 0.00007 2.06282 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 0.85502 115. RY*( 2) P 17 0.00546 0.85502 116. RY*( 3) P 17 0.00546 0.85502 117. RY*( 4) P 17 0.00448 0.65132 118. RY*( 5) P 17 0.00448 0.65132 119. RY*( 6) P 17 0.00204 0.50082 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 3.25256 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 0.03231 128. BD*( 1) C 5 - H 6 0.00439 0.27762 129. BD*( 1) C 5 - H 7 0.00439 0.27762 130. BD*( 1) C 5 - H 8 0.00439 0.27762 131. BD*( 1) C 5 - P 17 0.04345 0.03231 132. BD*( 1) C 9 - H 10 0.00439 0.27762 133. BD*( 1) C 9 - H 11 0.00439 0.27762 134. BD*( 1) C 9 - H 12 0.00439 0.27762 135. BD*( 1) C 9 - P 17 0.04345 0.03231 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 0.03231 ------------------------------- Total Lewis 49.72319 ( 99.4464%) Valence non-Lewis 0.22650 ( 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-286|SP|RB3LYP|6-31G(d,p)|C4H12P1(1+)|LY2412 |16-Nov-2014|0||# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity i ntegral=grid=ultrafine scf=conver=9||P(CH3)4 population||1,1|C,0,1.048 67739,1.04867739,1.04867739|H,0,0.42464152,1.68344335,1.68344335|H,0,1 .68344335,0.42464152,1.68344335|H,0,1.68344335,1.68344335,0.42464152|C ,0,-1.04867739,-1.04867739,1.04867739|H,0,-1.68344335,-0.42464152,1.68 344335|H,0,-1.68344335,-1.68344335,0.42464152|H,0,-0.42464152,-1.68344 335,1.68344335|C,0,1.04867739,-1.04867739,-1.04867739|H,0,0.42464152,- 1.68344335,-1.68344335|H,0,1.68344335,-0.42464152,-1.68344335|H,0,1.68 344335,-1.68344335,-0.42464152|C,0,-1.04867739,1.04867739,-1.04867739| H,0,-1.68344335,1.68344335,-0.42464152|H,0,-0.42464152,1.68344335,-1.6 8344335|H,0,-1.68344335,0.42464152,-1.68344335|P,0,0.,0.,0.||Version=E M64W-G09RevD.01|State=1-A1|HF=-500.8270304|RMSD=1.483e-010|Dipole=0.,0 .,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6SGD(H2)]||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 16 13:54:57 2014.