Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\acc_P (CH3)4_OPT_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 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=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------- P MO analysis ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04859 1.04859 1.04859 H 1.68335 1.68335 0.42455 H 1.68335 0.42455 1.68335 H 0.42455 1.68335 1.68335 C -1.04859 -1.04859 1.04859 H -0.42455 -1.68335 1.68335 H -1.68335 -0.42455 1.68335 H -1.68335 -1.68335 0.42455 C -1.04859 1.04859 -1.04859 H -0.42455 1.68335 -1.68335 H -1.68335 1.68335 -0.42455 H -1.68335 0.42455 -1.68335 C 1.04859 -1.04859 -1.04859 H 1.68335 -0.42455 -1.68335 H 1.68335 -1.68335 -0.42455 H 0.42455 -1.68335 -1.68335 P 0. 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048588 1.048588 1.048588 2 1 0 1.683347 1.683347 0.424550 3 1 0 1.683347 0.424550 1.683347 4 1 0 0.424550 1.683347 1.683347 5 6 0 -1.048588 -1.048588 1.048588 6 1 0 -0.424550 -1.683347 1.683347 7 1 0 -1.683347 -0.424550 1.683347 8 1 0 -1.683347 -1.683347 0.424550 9 6 0 -1.048588 1.048588 -1.048588 10 1 0 -0.424550 1.683347 -1.683347 11 1 0 -1.683347 1.683347 -0.424550 12 1 0 -1.683347 0.424550 -1.683347 13 6 0 1.048588 -1.048588 -1.048588 14 1 0 1.683347 -0.424550 -1.683347 15 1 0 1.683347 -1.683347 -0.424550 16 1 0 0.424550 -1.683347 -1.683347 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093280 0.000000 3 H 1.093280 1.780208 0.000000 4 H 1.093280 1.780208 1.780208 0.000000 5 C 2.965854 3.913612 3.168047 3.168047 0.000000 6 H 3.168047 4.166825 2.981017 3.472118 1.093280 7 H 3.168047 4.166825 3.472118 2.981017 1.093280 8 H 3.913612 4.761225 4.166825 4.166825 1.093280 9 C 2.965854 3.168047 3.913612 3.168047 2.965854 10 H 3.168047 2.981017 4.166825 3.472118 3.913612 11 H 3.168047 3.472118 4.166825 2.981017 3.168047 12 H 3.913612 4.166825 4.761225 4.166825 3.168047 13 C 2.965854 3.168047 3.168047 3.913612 2.965854 14 H 3.168047 2.981017 3.472118 4.166825 3.913612 15 H 3.168047 3.472118 2.981017 4.166825 3.168047 16 H 3.913612 4.166825 4.166825 4.761225 3.168047 17 P 1.816207 2.418172 2.418172 2.418172 1.816207 6 7 8 9 10 6 H 0.000000 7 H 1.780208 0.000000 8 H 1.780208 1.780208 0.000000 9 C 3.913612 3.168047 3.168047 0.000000 10 H 4.761225 4.166825 4.166825 1.093280 0.000000 11 H 4.166825 2.981017 3.472118 1.093280 1.780208 12 H 4.166825 3.472118 2.981017 1.093280 1.780208 13 C 3.168047 3.913612 3.168047 2.965854 3.168047 14 H 4.166825 4.761225 4.166825 3.168047 2.981017 15 H 2.981017 4.166825 3.472118 3.913612 4.166825 16 H 3.472118 4.166825 2.981017 3.168047 3.472118 17 P 2.418172 2.418172 2.418172 1.816207 2.418172 11 12 13 14 15 11 H 0.000000 12 H 1.780208 0.000000 13 C 3.913612 3.168047 0.000000 14 H 4.166825 3.472118 1.093280 0.000000 15 H 4.761225 4.166825 1.093280 1.780208 0.000000 16 H 4.166825 2.981017 1.093280 1.780208 1.780208 17 P 2.418172 2.418172 1.816207 2.418172 2.418172 16 17 16 H 0.000000 17 P 2.418172 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 1.048588 1.048588 1.048588 2 1 0 1.683347 1.683347 0.424550 3 1 0 1.683347 0.424550 1.683347 4 1 0 0.424550 1.683347 1.683347 5 6 0 -1.048588 -1.048588 1.048588 6 1 0 -0.424550 -1.683347 1.683347 7 1 0 -1.683347 -0.424550 1.683347 8 1 0 -1.683347 -1.683347 0.424550 9 6 0 -1.048588 1.048588 -1.048588 10 1 0 -0.424550 1.683347 -1.683347 11 1 0 -1.683347 1.683347 -0.424550 12 1 0 -1.683347 0.424550 -1.683347 13 6 0 1.048588 -1.048588 -1.048588 14 1 0 1.683347 -0.424550 -1.683347 15 1 0 1.683347 -1.683347 -0.424550 16 1 0 0.424550 -1.683347 -1.683347 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095763 3.3095763 3.3095763 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 262.6999270187 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827030348 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -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 -- -77.34283 -10.37610 -10.37610 -10.37610 -10.37610 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99281 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73301 -0.63378 Alpha occ. eigenvalues -- -0.63378 -0.63378 -0.60228 -0.60228 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53930 -0.53930 -0.53930 Alpha virt. eigenvalues -- -0.11002 -0.11002 -0.11002 -0.10154 -0.05087 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00639 0.00639 0.00639 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19723 0.19723 0.19723 0.24762 Alpha virt. eigenvalues -- 0.24762 0.29670 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47408 0.56964 Alpha virt. eigenvalues -- 0.56964 0.57695 0.57695 0.57695 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71106 0.71631 0.71631 0.71631 0.74112 Alpha virt. eigenvalues -- 0.74112 0.81622 0.81622 0.81622 1.09575 Alpha virt. eigenvalues -- 1.09575 1.09575 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23836 1.30728 1.30728 1.50582 1.50582 Alpha virt. eigenvalues -- 1.50582 1.75122 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87439 1.87439 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93275 1.93275 1.93275 1.96550 Alpha virt. eigenvalues -- 1.96550 1.96550 2.14682 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19114 2.19114 2.19114 2.19413 2.19413 Alpha virt. eigenvalues -- 2.41973 2.47515 2.47515 2.47515 2.61138 Alpha virt. eigenvalues -- 2.61138 2.65369 2.65369 2.65369 2.67393 Alpha virt. eigenvalues -- 2.67393 2.67393 2.95834 3.00659 3.00659 Alpha virt. eigenvalues -- 3.00659 3.22462 3.22462 3.22462 3.24339 Alpha virt. eigenvalues -- 3.24339 3.25160 3.25160 3.25160 3.34976 Alpha virt. eigenvalues -- 4.26251 4.27348 4.27348 4.27348 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34283 -10.37610 -10.37610 -10.37610 -10.37610 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 -0.00777 -0.00777 -0.00777 -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 -0.00005 -0.00009 0.00000 22 2S -0.00033 0.00082 0.00082 0.00157 0.00047 23 3PX 0.00003 0.00009 0.00006 0.00001 0.00008 24 3PY -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 25 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 27 2S -0.00033 0.00082 0.00157 0.00082 0.00047 28 3PX -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 29 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 30 3PZ 0.00003 0.00006 0.00001 0.00009 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 -0.00777 0.00777 0.00777 -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 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 0.00001 0.00007 -0.00010 -0.00007 0.00009 49 3PY -0.00003 -0.00009 0.00001 0.00006 -0.00008 50 3PZ 0.00003 0.00006 -0.00001 -0.00009 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 -0.00009 0.00006 0.00001 -0.00008 54 3PY 0.00001 0.00007 -0.00007 -0.00010 0.00009 55 3PZ 0.00003 0.00006 -0.00009 -0.00001 0.00008 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 -0.00003 -0.00001 0.00006 0.00009 -0.00008 59 3PY -0.00003 -0.00001 0.00009 0.00006 -0.00008 60 3PZ -0.00001 -0.00010 0.00007 0.00007 -0.00009 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 -0.00011 -0.00016 0.00011 0.00011 64 2PY -0.00005 0.00011 0.00011 -0.00016 -0.00011 65 2PZ 0.00005 -0.00016 -0.00011 0.00011 0.00011 66 3S 0.00069 0.00777 0.00777 -0.00777 -0.00964 67 3PX -0.00004 0.00027 0.00047 -0.00027 -0.00135 68 3PY 0.00004 -0.00027 -0.00027 0.00047 0.00135 69 3PZ -0.00004 0.00047 0.00027 -0.00027 -0.00135 70 4XX -0.00004 0.00453 0.00447 -0.00453 -0.00452 71 4YY -0.00004 0.00453 0.00453 -0.00447 -0.00452 72 4ZZ -0.00004 0.00447 0.00453 -0.00453 -0.00452 73 4XY 0.00008 -0.00008 -0.00005 0.00005 0.00012 74 4XZ -0.00008 0.00005 0.00005 -0.00008 -0.00012 75 4YZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 76 10 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 77 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 78 3PX 0.00001 -0.00007 -0.00010 0.00007 0.00009 79 3PY 0.00003 -0.00009 -0.00001 0.00006 0.00008 80 3PZ -0.00003 0.00006 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0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51537 47 2S 0.27857 48 3PX 0.00399 49 3PY 0.00442 50 3PZ 0.00442 51 7 H 1S 0.51537 52 2S 0.27857 53 3PX 0.00442 54 3PY 0.00399 55 3PZ 0.00442 56 8 H 1S 0.51537 57 2S 0.27857 58 3PX 0.00442 59 3PY 0.00442 60 3PZ 0.00399 61 9 C 1S 1.99197 62 2S 0.68070 63 2PX 0.71159 64 2PY 0.71159 65 2PZ 0.71159 66 3S 0.69078 67 3PX 0.34140 68 3PY 0.34140 69 3PZ 0.34140 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 0.27857 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51537 82 2S 0.27857 83 3PX 0.00442 84 3PY 0.00442 85 3PZ 0.00399 86 12 H 1S 0.51537 87 2S 0.27857 88 3PX 0.00442 89 3PY 0.00399 90 3PZ 0.00442 91 13 C 1S 1.99197 92 2S 0.68070 93 2PX 0.71159 94 2PY 0.71159 95 2PZ 0.71159 96 3S 0.69078 97 3PX 0.34140 98 3PY 0.34140 99 3PZ 0.34140 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 0.27857 108 3PX 0.00442 109 3PY 0.00399 110 3PZ 0.00442 111 15 H 1S 0.51537 112 2S 0.27857 113 3PX 0.00442 114 3PY 0.00442 115 3PZ 0.00399 116 16 H 1S 0.51537 117 2S 0.27857 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 1.21057 127 3PX 0.79627 128 3PY 0.79627 129 3PZ 0.79627 130 4S 0.14939 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 0.05767 138 5XZ 0.05767 139 5YZ 0.05767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135720 0.377514 0.377514 0.377514 -0.032286 -0.001797 2 H 0.377514 0.484046 -0.016358 -0.016358 0.001670 0.000006 3 H 0.377514 -0.016358 0.484046 -0.016358 -0.001797 0.000785 4 H 0.377514 -0.016358 -0.016358 0.484046 -0.001797 -0.000137 5 C -0.032286 0.001670 -0.001797 -0.001797 5.135720 0.377514 6 H -0.001797 0.000006 0.000785 -0.000137 0.377514 0.484046 7 H -0.001797 0.000006 -0.000137 0.000785 0.377514 -0.016358 8 H 0.001670 -0.000029 0.000006 0.000006 0.377514 -0.016358 9 C -0.032286 -0.001797 0.001670 -0.001797 -0.032286 0.001670 10 H -0.001797 0.000785 0.000006 -0.000137 0.001670 -0.000029 11 H -0.001797 -0.000137 0.000006 0.000785 -0.001797 0.000006 12 H 0.001670 0.000006 -0.000029 0.000006 -0.001797 0.000006 13 C -0.032286 -0.001797 -0.001797 0.001670 -0.032286 -0.001797 14 H -0.001797 0.000785 -0.000137 0.000006 0.001670 0.000006 15 H -0.001797 -0.000137 0.000785 0.000006 -0.001797 0.000785 16 H 0.001670 0.000006 0.000006 -0.000029 -0.001797 -0.000137 17 P 0.345332 -0.021436 -0.021436 -0.021436 0.345332 -0.021436 7 8 9 10 11 12 1 C -0.001797 0.001670 -0.032286 -0.001797 -0.001797 0.001670 2 H 0.000006 -0.000029 -0.001797 0.000785 -0.000137 0.000006 3 H -0.000137 0.000006 0.001670 0.000006 0.000006 -0.000029 4 H 0.000785 0.000006 -0.001797 -0.000137 0.000785 0.000006 5 C 0.377514 0.377514 -0.032286 0.001670 -0.001797 -0.001797 6 H -0.016358 -0.016358 0.001670 -0.000029 0.000006 0.000006 7 H 0.484046 -0.016358 -0.001797 0.000006 0.000785 -0.000137 8 H -0.016358 0.484046 -0.001797 0.000006 -0.000137 0.000785 9 C -0.001797 -0.001797 5.135720 0.377514 0.377514 0.377514 10 H 0.000006 0.000006 0.377514 0.484046 -0.016358 -0.016358 11 H 0.000785 -0.000137 0.377514 -0.016358 0.484046 -0.016358 12 H -0.000137 0.000785 0.377514 -0.016358 -0.016358 0.484046 13 C 0.001670 -0.001797 -0.032286 -0.001797 0.001670 -0.001797 14 H -0.000029 0.000006 -0.001797 0.000785 0.000006 -0.000137 15 H 0.000006 -0.000137 0.001670 0.000006 -0.000029 0.000006 16 H 0.000006 0.000785 -0.001797 -0.000137 0.000006 0.000785 17 P -0.021436 -0.021436 0.345332 -0.021436 -0.021436 -0.021436 13 14 15 16 17 1 C -0.032286 -0.001797 -0.001797 0.001670 0.345332 2 H -0.001797 0.000785 -0.000137 0.000006 -0.021436 3 H -0.001797 -0.000137 0.000785 0.000006 -0.021436 4 H 0.001670 0.000006 0.000006 -0.000029 -0.021436 5 C -0.032286 0.001670 -0.001797 -0.001797 0.345332 6 H -0.001797 0.000006 0.000785 -0.000137 -0.021436 7 H 0.001670 -0.000029 0.000006 0.000006 -0.021436 8 H -0.001797 0.000006 -0.000137 0.000785 -0.021436 9 C -0.032286 -0.001797 0.001670 -0.001797 0.345332 10 H -0.001797 0.000785 0.000006 -0.000137 -0.021436 11 H 0.001670 0.000006 -0.000029 0.000006 -0.021436 12 H -0.001797 -0.000137 0.000006 0.000785 -0.021436 13 C 5.135720 0.377514 0.377514 0.377514 0.345332 14 H 0.377514 0.484046 -0.016358 -0.016358 -0.021436 15 H 0.377514 -0.016358 0.484046 -0.016358 -0.021436 16 H 0.377514 -0.016358 -0.016358 0.484046 -0.021436 17 P 0.345332 -0.021436 -0.021436 -0.021436 13.150764 Mulliken charges: 1 1 C -0.510963 2 H 0.193226 3 H 0.193226 4 H 0.193226 5 C -0.510963 6 H 0.193226 7 H 0.193226 8 H 0.193226 9 C -0.510963 10 H 0.193226 11 H 0.193226 12 H 0.193226 13 C -0.510963 14 H 0.193226 15 H 0.193226 16 H 0.193226 17 P 0.725138 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068715 5 C 0.068715 9 C 0.068715 13 C 0.068715 17 P 0.725138 Electronic spatial extent (au): = 603.0256 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= -31.2641 YY= -31.2641 ZZ= -31.2641 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= 1.9837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8158 YYYY= -246.8158 ZZZZ= -246.8158 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3865 XXZZ= -74.3865 YYZZ= -74.3865 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626999270187D+02 E-N=-1.693617480503D+03 KE= 4.978552842672D+02 Symmetry A KE= 2.853339621763D+02 Symmetry B1 KE= 7.084044069697D+01 Symmetry B2 KE= 7.084044069697D+01 Symmetry B3 KE= 7.084044069697D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342829 106.043704 2 (T2)--O -10.376102 15.881635 3 (T2)--O -10.376102 15.881635 4 (T2)--O -10.376102 15.881635 5 (A1)--O -10.376096 15.882443 6 (A1)--O -6.808255 15.682444 7 (T2)--O -4.969797 14.704858 8 (T2)--O -4.969797 14.704858 9 (T2)--O -4.969797 14.704858 10 (A1)--O -0.992808 1.499511 11 (T2)--O -0.890879 1.374236 12 (T2)--O -0.890879 1.374236 13 (T2)--O -0.890879 1.374236 14 (A1)--O -0.733007 1.627580 15 (T2)--O -0.633781 1.029800 16 (T2)--O -0.633781 1.029800 17 (T2)--O -0.633781 1.029800 18 (E)--O -0.602279 0.965649 19 (E)--O -0.602279 0.965649 20 (T1)--O -0.578765 1.048170 21 (T1)--O -0.578765 1.048170 22 (T1)--O -0.578765 1.048170 23 (T2)--O -0.539303 1.381520 24 (T2)--O -0.539303 1.381520 25 (T2)--O -0.539303 1.381520 26 (T2)--V -0.110016 1.503986 27 (T2)--V -0.110016 1.503986 28 (T2)--V -0.110016 1.503986 29 (A1)--V -0.101544 0.892930 30 (A1)--V -0.050866 2.726774 31 (E)--V -0.041297 0.829374 32 (E)--V -0.041297 0.829374 33 (T2)--V -0.038247 0.862955 34 (T2)--V -0.038247 0.862955 35 (T2)--V -0.038247 0.862955 36 (T2)--V 0.006395 1.143613 37 (T2)--V 0.006395 1.143613 38 (T2)--V 0.006395 1.143613 39 (T1)--V 0.025574 1.012236 40 (T1)--V 0.025574 1.012236 41 (T1)--V 0.025574 1.012236 42 (T2)--V 0.197230 1.952069 43 (T2)--V 0.197230 1.952069 44 (T2)--V 0.197230 1.952069 45 (E)--V 0.247623 1.735069 46 (E)--V 0.247623 1.735069 47 (A1)--V 0.296704 1.650381 48 (T2)--V 0.435799 1.925101 49 (T2)--V 0.435799 1.925101 50 (T2)--V 0.435799 1.925101 51 (T2)--V 0.467375 1.878536 52 (T2)--V 0.467375 1.878536 53 (T2)--V 0.467375 1.878536 54 (A1)--V 0.474081 1.859675 55 (E)--V 0.569635 1.890885 56 (E)--V 0.569635 1.890885 57 (T1)--V 0.576950 1.779532 58 (T1)--V 0.576950 1.779532 59 (T1)--V 0.576950 1.779532 60 (T2)--V 0.685472 2.264867 61 (T2)--V 0.685472 2.264867 62 (T2)--V 0.685472 2.264867 63 (T1)--V 0.697352 2.477500 64 (T1)--V 0.697352 2.477500 65 (T1)--V 0.697352 2.477500 66 (A1)--V 0.711065 2.552176 67 (T2)--V 0.716306 2.658123 68 (T2)--V 0.716306 2.658123 69 (T2)--V 0.716306 2.658123 70 (E)--V 0.741119 2.422302 71 (E)--V 0.741119 2.422302 72 (T2)--V 0.816217 2.753114 73 (T2)--V 0.816217 2.753114 74 (T2)--V 0.816217 2.753114 75 (T2)--V 1.095749 2.254751 76 (T2)--V 1.095749 2.254751 77 (T2)--V 1.095749 2.254751 78 (T1)--V 1.228251 2.454586 79 (T1)--V 1.228251 2.454586 80 (T1)--V 1.228251 2.454586 81 (A1)--V 1.238356 2.314714 82 (E)--V 1.307280 2.554112 83 (E)--V 1.307280 2.554112 84 (T2)--V 1.505819 2.729437 85 (T2)--V 1.505819 2.729437 86 (T2)--V 1.505819 2.729437 87 (A1)--V 1.751222 3.728216 88 (T1)--V 1.852319 2.841570 89 (T1)--V 1.852319 2.841570 90 (T1)--V 1.852319 2.841570 91 (A2)--V 1.853300 2.835635 92 (E)--V 1.874387 3.113447 93 (E)--V 1.874387 3.113447 94 (T2)--V 1.880097 3.197209 95 (T2)--V 1.880097 3.197209 96 (T2)--V 1.880097 3.197209 97 (T1)--V 1.932753 3.277318 98 (T1)--V 1.932753 3.277318 99 (T1)--V 1.932753 3.277318 100 (T2)--V 1.965500 3.591968 101 (T2)--V 1.965500 3.591968 102 (T2)--V 1.965500 3.591968 103 (T1)--V 2.146817 3.208605 104 (T1)--V 2.146817 3.208605 105 (T1)--V 2.146817 3.208605 106 (T2)--V 2.191135 3.328031 107 (T2)--V 2.191135 3.328031 108 (T2)--V 2.191135 3.328031 109 (E)--V 2.194129 3.379351 110 (E)--V 2.194129 3.379351 111 (A1)--V 2.419727 3.507311 112 (T2)--V 2.475154 3.540575 113 (T2)--V 2.475154 3.540575 114 (T2)--V 2.475154 3.540575 115 (E)--V 2.611380 3.783998 116 (E)--V 2.611380 3.783998 117 (T1)--V 2.653690 3.780634 118 (T1)--V 2.653690 3.780634 119 (T1)--V 2.653690 3.780634 120 (T2)--V 2.673926 3.825472 121 (T2)--V 2.673926 3.825472 122 (T2)--V 2.673926 3.825472 123 (A1)--V 2.958342 5.191019 124 (T2)--V 3.006588 4.925857 125 (T2)--V 3.006588 4.925857 126 (T2)--V 3.006588 4.925857 127 (T2)--V 3.224622 5.073349 128 (T2)--V 3.224622 5.073349 129 (T2)--V 3.224622 5.073349 130 (E)--V 3.243393 5.076243 131 (E)--V 3.243393 5.076243 132 (T1)--V 3.251599 5.055330 133 (T1)--V 3.251599 5.055330 134 (T1)--V 3.251599 5.055330 135 (A1)--V 3.349758 10.517136 136 (A1)--V 4.262506 9.986717 137 (T2)--V 4.273476 10.005295 138 (T2)--V 4.273476 10.005295 139 (T2)--V 4.273476 10.005295 Total kinetic energy from orbitals= 4.978552842672D+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 MO analysis 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 -10.25523 2 C 1 S Val( 2S) 1.20596 -0.52900 3 C 1 S Ryd( 3S) 0.00142 1.00834 4 C 1 S Ryd( 4S) 0.00001 4.10828 5 C 1 px Val( 2p) 1.28205 -0.31707 6 C 1 px Ryd( 3p) 0.00146 0.49000 7 C 1 py Val( 2p) 1.28205 -0.31707 8 C 1 py Ryd( 3p) 0.00146 0.49000 9 C 1 pz Val( 2p) 1.28205 -0.31707 10 C 1 pz Ryd( 3p) 0.00146 0.49000 11 C 1 dxy Ryd( 3d) 0.00094 2.23943 12 C 1 dxz Ryd( 3d) 0.00094 2.23943 13 C 1 dyz Ryd( 3d) 0.00094 2.23943 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75466 15 C 1 dz2 Ryd( 3d) 0.00010 1.75466 16 H 2 S Val( 1S) 0.70112 -0.07623 17 H 2 S Ryd( 2S) 0.00056 0.49629 18 H 2 px Ryd( 2p) 0.00017 2.37140 19 H 2 py Ryd( 2p) 0.00017 2.37140 20 H 2 pz Ryd( 2p) 0.00014 2.35314 21 H 3 S Val( 1S) 0.70112 -0.07623 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00017 2.37140 24 H 3 py Ryd( 2p) 0.00014 2.35314 25 H 3 pz Ryd( 2p) 0.00017 2.37140 26 H 4 S Val( 1S) 0.70112 -0.07623 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00014 2.35314 29 H 4 py Ryd( 2p) 0.00017 2.37140 30 H 4 pz Ryd( 2p) 0.00017 2.37140 31 C 5 S Cor( 1S) 1.99942 -10.25523 32 C 5 S Val( 2S) 1.20596 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00834 34 C 5 S Ryd( 4S) 0.00001 4.10828 35 C 5 px Val( 2p) 1.28205 -0.31707 36 C 5 px Ryd( 3p) 0.00146 0.49000 37 C 5 py Val( 2p) 1.28205 -0.31707 38 C 5 py Ryd( 3p) 0.00146 0.49000 39 C 5 pz Val( 2p) 1.28205 -0.31707 40 C 5 pz Ryd( 3p) 0.00146 0.49000 41 C 5 dxy Ryd( 3d) 0.00094 2.23943 42 C 5 dxz Ryd( 3d) 0.00094 2.23943 43 C 5 dyz Ryd( 3d) 0.00094 2.23943 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75466 45 C 5 dz2 Ryd( 3d) 0.00010 1.75466 46 H 6 S Val( 1S) 0.70112 -0.07623 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00014 2.35314 49 H 6 py Ryd( 2p) 0.00017 2.37140 50 H 6 pz Ryd( 2p) 0.00017 2.37140 51 H 7 S Val( 1S) 0.70112 -0.07623 52 H 7 S Ryd( 2S) 0.00056 0.49629 53 H 7 px Ryd( 2p) 0.00017 2.37140 54 H 7 py Ryd( 2p) 0.00014 2.35314 55 H 7 pz Ryd( 2p) 0.00017 2.37140 56 H 8 S Val( 1S) 0.70112 -0.07623 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00017 2.37140 59 H 8 py Ryd( 2p) 0.00017 2.37140 60 H 8 pz Ryd( 2p) 0.00014 2.35314 61 C 9 S Cor( 1S) 1.99942 -10.25523 62 C 9 S Val( 2S) 1.20596 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00834 64 C 9 S Ryd( 4S) 0.00001 4.10828 65 C 9 px Val( 2p) 1.28205 -0.31707 66 C 9 px Ryd( 3p) 0.00146 0.49000 67 C 9 py Val( 2p) 1.28205 -0.31707 68 C 9 py Ryd( 3p) 0.00146 0.49000 69 C 9 pz Val( 2p) 1.28205 -0.31707 70 C 9 pz Ryd( 3p) 0.00146 0.49000 71 C 9 dxy Ryd( 3d) 0.00094 2.23943 72 C 9 dxz Ryd( 3d) 0.00094 2.23943 73 C 9 dyz Ryd( 3d) 0.00094 2.23943 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75466 75 C 9 dz2 Ryd( 3d) 0.00010 1.75466 76 H 10 S Val( 1S) 0.70112 -0.07623 77 H 10 S Ryd( 2S) 0.00056 0.49629 78 H 10 px Ryd( 2p) 0.00014 2.35314 79 H 10 py Ryd( 2p) 0.00017 2.37140 80 H 10 pz Ryd( 2p) 0.00017 2.37140 81 H 11 S Val( 1S) 0.70112 -0.07623 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00017 2.37140 84 H 11 py Ryd( 2p) 0.00017 2.37140 85 H 11 pz Ryd( 2p) 0.00014 2.35314 86 H 12 S Val( 1S) 0.70112 -0.07623 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00017 2.37140 89 H 12 py Ryd( 2p) 0.00014 2.35314 90 H 12 pz Ryd( 2p) 0.00017 2.37140 91 C 13 S Cor( 1S) 1.99942 -10.25523 92 C 13 S Val( 2S) 1.20596 -0.52900 93 C 13 S Ryd( 3S) 0.00142 1.00834 94 C 13 S Ryd( 4S) 0.00001 4.10828 95 C 13 px Val( 2p) 1.28205 -0.31707 96 C 13 px Ryd( 3p) 0.00146 0.49000 97 C 13 py Val( 2p) 1.28205 -0.31707 98 C 13 py Ryd( 3p) 0.00146 0.49000 99 C 13 pz Val( 2p) 1.28205 -0.31707 100 C 13 pz Ryd( 3p) 0.00146 0.49000 101 C 13 dxy Ryd( 3d) 0.00094 2.23943 102 C 13 dxz Ryd( 3d) 0.00094 2.23943 103 C 13 dyz Ryd( 3d) 0.00094 2.23943 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75466 105 C 13 dz2 Ryd( 3d) 0.00010 1.75466 106 H 14 S Val( 1S) 0.70112 -0.07623 107 H 14 S Ryd( 2S) 0.00056 0.49629 108 H 14 px Ryd( 2p) 0.00017 2.37140 109 H 14 py Ryd( 2p) 0.00014 2.35314 110 H 14 pz Ryd( 2p) 0.00017 2.37140 111 H 15 S Val( 1S) 0.70112 -0.07623 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00017 2.37140 114 H 15 py Ryd( 2p) 0.00017 2.37140 115 H 15 pz Ryd( 2p) 0.00014 2.35314 116 H 16 S Val( 1S) 0.70112 -0.07623 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00014 2.35314 119 H 16 py Ryd( 2p) 0.00017 2.37140 120 H 16 pz Ryd( 2p) 0.00017 2.37140 121 P 17 S Cor( 1S) 2.00000 -76.49142 122 P 17 S Cor( 2S) 1.99865 -7.46663 123 P 17 S Val( 3S) 1.03664 -0.56871 124 P 17 S Ryd( 4S) 0.00204 0.50107 125 P 17 S Ryd( 5S) 0.00000 3.25268 126 P 17 px Cor( 2p) 1.99983 -4.96017 127 P 17 px Val( 3p) 0.75039 -0.24737 128 P 17 px Ryd( 4p) 0.00056 0.22889 129 P 17 py Cor( 2p) 1.99983 -4.96017 130 P 17 py Val( 3p) 0.75039 -0.24737 131 P 17 py Ryd( 4p) 0.00056 0.22889 132 P 17 pz Cor( 2p) 1.99983 -4.96017 133 P 17 pz Val( 3p) 0.75039 -0.24737 134 P 17 pz Ryd( 4p) 0.00056 0.22889 135 P 17 dxy Ryd( 3d) 0.01134 0.87844 136 P 17 dxz Ryd( 3d) 0.01134 0.87844 137 P 17 dyz Ryd( 3d) 0.01134 0.87844 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65137 139 P 17 dz2 Ryd( 3d) 0.00449 0.65137 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 -1.06035 1.99942 5.05211 0.00883 7.06035 H 2 0.29784 0.00000 0.70112 0.00104 0.70216 H 3 0.29784 0.00000 0.70112 0.00104 0.70216 H 4 0.29784 0.00000 0.70112 0.00104 0.70216 C 5 -1.06035 1.99942 5.05211 0.00883 7.06035 H 6 0.29784 0.00000 0.70112 0.00104 0.70216 H 7 0.29784 0.00000 0.70112 0.00104 0.70216 H 8 0.29784 0.00000 0.70112 0.00104 0.70216 C 9 -1.06035 1.99942 5.05211 0.00883 7.06035 H 10 0.29784 0.00000 0.70112 0.00104 0.70216 H 11 0.29784 0.00000 0.70112 0.00104 0.70216 H 12 0.29784 0.00000 0.70112 0.00104 0.70216 C 13 -1.06035 1.99942 5.05211 0.00883 7.06035 H 14 0.29784 0.00000 0.70112 0.00104 0.70216 H 15 0.29784 0.00000 0.70112 0.00104 0.70216 H 16 0.29784 0.00000 0.70112 0.00104 0.70216 P 17 1.66737 9.99813 3.28780 0.04669 13.33263 ======================================================================= * Total * 1.00000 17.99581 31.90967 0.09452 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90967 ( 99.7177% of 32) Natural Minimal Basis 49.90548 ( 99.8110% of 50) Natural Rydberg Basis 0.09452 ( 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 49.72314 0.27686 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 31.72734 ( 99.148% of 32) ================== ============================ Total Lewis 49.72314 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22653 ( 0.453% of 50) Rydberg non-Lewis 0.05033 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27686 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) 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 -0.4991 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. (1.98384) 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. (1.98384) 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 -0.4991 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 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.58%) 0.7719* C 1 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 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 ( 40.42%) 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 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98384) 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 0.4991 -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 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 6. (1.98384) 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 0.4991 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 7. (1.98384) 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 -0.5006 -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 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.58%) 0.7719* C 5 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 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 ( 40.42%) 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 -0.4971 0.0007 0.0000 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98384) 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. (1.98384) 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 0.5006 0.0117 0.4991 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 11. (1.98384) 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 -0.4991 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. (1.98031) BD ( 1) C 9 - P 17 ( 59.58%) 0.7719* C 9 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 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 ( 40.42%) 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 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0000 -0.4971 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98384) 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 0.4991 -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. (1.98384) 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 0.4991 -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. (1.98384) 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 -0.4991 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 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.58%) 0.7719* C 13 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 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 ( 40.42%) 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 0.4971 -0.0007 0.0000 -0.4971 0.0007 0.0000 -0.4971 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( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0962 0.0962 0.0962 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 0.1432 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 -0.3808 0.0058 0.7818 0.2040 -0.0994 -0.1047 0.0021 -0.1432 29. (0.00016) RY*( 4) C 1 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2580 0.2580 0.2580 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%)d15.26( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.92%)d50.98( 98.08%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.94( 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 -0.1671 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.88( 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 -0.0989 -0.1671 -0.0989 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.88( 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 -0.1671 -0.0989 -0.0989 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.88( 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( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0962 -0.0962 -0.0962 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 -0.1432 -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 0.3808 0.0058 0.7818 0.2040 0.0994 0.1047 0.0021 -0.1432 51. (0.00016) RY*( 4) C 5 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2580 -0.2580 -0.2580 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%)d15.26( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.92%)d50.98( 98.08%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 0.0989 -0.0989 59. (0.00007) RY*( 2) H 6 s( 4.57%)p20.88( 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1671 -0.0989 63. (0.00007) RY*( 2) H 7 s( 4.57%)p20.88( 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.0989 -0.1671 67. (0.00007) RY*( 2) H 8 s( 4.57%)p20.88( 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( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0962 0.0962 -0.0962 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 0.1432 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 0.3808 0.0058 0.7818 0.2040 0.0994 -0.1047 -0.0021 0.1432 73. (0.00016) RY*( 4) C 9 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2580 0.2580 -0.2580 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%)d15.26( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.92%)d50.98( 98.08%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 -0.0989 0.0989 81. (0.00007) RY*( 2) H 10 s( 4.57%)p20.88( 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 0.0989 -0.0989 0.1671 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.88( 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 -0.1671 0.0989 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.88( 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( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0962 -0.0962 0.0962 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 -0.1432 -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 -0.3808 0.0058 0.7818 0.2040 -0.0994 0.1047 -0.0021 0.1432 95. (0.00016) RY*( 4) C 13 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2580 -0.2580 0.2580 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%)d15.26( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.92%)d50.98( 98.08%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.1671 0.0989 103. (0.00007) RY*( 2) H 14 s( 4.57%)p20.88( 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 0.1671 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.88( 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 -0.1671 0.0989 0.0989 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.88( 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%)d37.46( 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 -0.1215 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%)d37.46( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 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%)d37.46( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00449) 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. (0.00449) 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( 98.54%)d 0.01( 1.46%) 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 0.1210 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 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 0.1210 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 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 0.1210 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 0.4991 -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 -0.5006 -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 0.4991 -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 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.42%) 0.6358* C 1 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -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 ( 59.58%) -0.7719* 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 -0.4971 0.0007 0.0000 -0.4971 0.0007 0.0000 -0.4971 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 -0.4991 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 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 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 -0.4991 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 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 0.5006 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 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.42%) 0.6358* C 5 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -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 ( 59.58%) -0.7719* 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 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0000 -0.4971 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 -0.5006 -0.0117 -0.4991 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 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 0.4991 -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 9 - P 17 ( 40.42%) 0.6358* C 9 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -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 ( 59.58%) -0.7719* 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 0.4971 -0.0007 0.0000 -0.4971 0.0007 0.0000 0.4971 -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 -0.4991 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 -0.4991 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 0.4991 -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 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 ( 40.42%) 0.6358* C 13 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -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 ( 59.58%) -0.7719* 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 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0000 0.4971 -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 54.5 315.5 54.0 316.6 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 314.5 54.0 313.4 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 54.5 135.5 54.0 136.6 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 124.8 225.0 123.8 225.0 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 55.2 135.0 56.2 135.0 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 125.5 224.5 126.0 223.4 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 44.5 126.0 43.4 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 55.2 315.0 56.2 315.0 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 225.5 126.0 226.6 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 9 - 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 /130. BD*( 1) C 5 - H 8 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 /134. BD*( 1) C 9 - H 12 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 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /125. BD*( 1) C 1 - H 3 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 /137. BD*( 1) C 13 - H 15 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 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /135. BD*( 1) C 9 - 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 /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 7 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 /133. BD*( 1) C 9 - H 11 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 1.98384 -0.69147 131(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69147 135(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69147 139(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78623 131(g),135(g),139(g),130(v) 134(v),138(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69147 135(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69147 139(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69147 127(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78623 127(g),135(g),139(g),124(v) 132(v),136(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69147 131(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69147 139(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69147 127(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78623 127(g),131(g),139(g),125(v) 128(v),137(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69147 131(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69147 135(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69147 127(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78623 127(g),131(g),135(g),126(v) 129(v),133(v) 17. CR ( 1) C 1 1.99942 -10.25522 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25522 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25522 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25522 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49142 22. CR ( 2) P 17 1.99865 -7.46638 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96017 24. CR ( 4) P 17 1.99983 -4.96017 25. CR ( 5) P 17 1.99983 -4.96017 26. RY*( 1) C 1 0.00114 0.96576 27. RY*( 2) C 1 0.00094 0.65359 28. RY*( 3) C 1 0.00094 0.65359 29. RY*( 4) C 1 0.00016 0.83835 30. RY*( 5) C 1 0.00001 4.05538 31. RY*( 6) C 1 0.00001 2.03314 32. RY*( 7) C 1 0.00001 2.04862 33. RY*( 8) C 1 0.00001 2.05981 34. RY*( 9) C 1 0.00001 1.74787 35. RY*( 10) C 1 0.00001 1.74783 36. RY*( 1) H 2 0.00059 0.56860 37. RY*( 2) H 2 0.00007 2.06279 38. RY*( 3) H 2 0.00005 2.14042 39. RY*( 4) H 2 0.00000 2.81569 40. RY*( 1) H 3 0.00059 0.56860 41. RY*( 2) H 3 0.00007 2.06279 42. RY*( 3) H 3 0.00005 2.14042 43. RY*( 4) H 3 0.00000 2.81569 44. RY*( 1) H 4 0.00059 0.56860 45. RY*( 2) H 4 0.00007 2.06279 46. RY*( 3) H 4 0.00005 2.14042 47. RY*( 4) H 4 0.00000 2.81569 48. RY*( 1) C 5 0.00114 0.96576 49. RY*( 2) C 5 0.00094 0.65359 50. RY*( 3) C 5 0.00094 0.65359 51. RY*( 4) C 5 0.00016 0.83835 52. RY*( 5) C 5 0.00001 4.05538 53. RY*( 6) C 5 0.00001 2.03314 54. RY*( 7) C 5 0.00001 2.04862 55. RY*( 8) C 5 0.00001 2.05981 56. RY*( 9) C 5 0.00001 1.74787 57. RY*( 10) C 5 0.00001 1.74783 58. RY*( 1) H 6 0.00059 0.56860 59. RY*( 2) H 6 0.00007 2.06279 60. RY*( 3) H 6 0.00005 2.14042 61. RY*( 4) H 6 0.00000 2.81569 62. RY*( 1) H 7 0.00059 0.56860 63. RY*( 2) H 7 0.00007 2.06279 64. RY*( 3) H 7 0.00005 2.14042 65. RY*( 4) H 7 0.00000 2.81569 66. RY*( 1) H 8 0.00059 0.56860 67. RY*( 2) H 8 0.00007 2.06279 68. RY*( 3) H 8 0.00005 2.14042 69. RY*( 4) H 8 0.00000 2.81569 70. RY*( 1) C 9 0.00114 0.96576 71. RY*( 2) C 9 0.00094 0.65359 72. RY*( 3) C 9 0.00094 0.65359 73. RY*( 4) C 9 0.00016 0.83835 74. RY*( 5) C 9 0.00001 4.05538 75. RY*( 6) C 9 0.00001 2.03314 76. RY*( 7) C 9 0.00001 2.04862 77. RY*( 8) C 9 0.00001 2.05981 78. RY*( 9) C 9 0.00001 1.74787 79. RY*( 10) C 9 0.00001 1.74783 80. RY*( 1) H 10 0.00059 0.56860 81. RY*( 2) H 10 0.00007 2.06279 82. RY*( 3) H 10 0.00005 2.14042 83. RY*( 4) H 10 0.00000 2.81569 84. RY*( 1) H 11 0.00059 0.56860 85. RY*( 2) H 11 0.00007 2.06279 86. RY*( 3) H 11 0.00005 2.14042 87. RY*( 4) H 11 0.00000 2.81569 88. RY*( 1) H 12 0.00059 0.56860 89. RY*( 2) H 12 0.00007 2.06279 90. RY*( 3) H 12 0.00005 2.14042 91. RY*( 4) H 12 0.00000 2.81569 92. RY*( 1) C 13 0.00114 0.96576 93. RY*( 2) C 13 0.00094 0.65359 94. RY*( 3) C 13 0.00094 0.65359 95. RY*( 4) C 13 0.00016 0.83835 96. RY*( 5) C 13 0.00001 4.05538 97. RY*( 6) C 13 0.00001 2.03314 98. RY*( 7) C 13 0.00001 2.04862 99. RY*( 8) C 13 0.00001 2.05981 100. RY*( 9) C 13 0.00001 1.74787 101. RY*( 10) C 13 0.00001 1.74783 102. RY*( 1) H 14 0.00059 0.56860 103. RY*( 2) H 14 0.00007 2.06279 104. RY*( 3) H 14 0.00005 2.14042 105. RY*( 4) H 14 0.00000 2.81569 106. RY*( 1) H 15 0.00059 0.56860 107. RY*( 2) H 15 0.00007 2.06279 108. RY*( 3) H 15 0.00005 2.14042 109. RY*( 4) H 15 0.00000 2.81569 110. RY*( 1) H 16 0.00059 0.56860 111. RY*( 2) H 16 0.00007 2.06279 112. RY*( 3) H 16 0.00005 2.14042 113. RY*( 4) H 16 0.00000 2.81569 114. RY*( 1) P 17 0.00546 0.85512 115. RY*( 2) P 17 0.00546 0.85512 116. RY*( 3) P 17 0.00546 0.85512 117. RY*( 4) P 17 0.00449 0.65137 118. RY*( 5) P 17 0.00449 0.65137 119. RY*( 6) P 17 0.00204 0.50080 120. RY*( 7) P 17 0.00048 0.22987 121. RY*( 8) P 17 0.00048 0.22987 122. RY*( 9) P 17 0.00048 0.22987 123. RY*( 10) P 17 0.00000 3.25268 124. BD*( 1) C 1 - H 2 0.00439 0.27761 125. BD*( 1) C 1 - H 3 0.00439 0.27761 126. BD*( 1) C 1 - H 4 0.00439 0.27761 127. BD*( 1) C 1 - P 17 0.04345 0.03242 128. BD*( 1) C 5 - H 6 0.00439 0.27761 129. BD*( 1) C 5 - H 7 0.00439 0.27761 130. BD*( 1) C 5 - H 8 0.00439 0.27761 131. BD*( 1) C 5 - P 17 0.04345 0.03242 132. BD*( 1) C 9 - H 10 0.00439 0.27761 133. BD*( 1) C 9 - H 11 0.00439 0.27761 134. BD*( 1) C 9 - H 12 0.00439 0.27761 135. BD*( 1) C 9 - P 17 0.04345 0.03242 136. BD*( 1) C 13 - H 14 0.00439 0.27761 137. BD*( 1) C 13 - H 15 0.00439 0.27761 138. BD*( 1) C 13 - H 16 0.00439 0.27761 139. BD*( 1) C 13 - P 17 0.04345 0.03242 ------------------------------- Total Lewis 49.72314 ( 99.4463%) Valence non-Lewis 0.22653 ( 0.4531%) Rydberg non-Lewis 0.05033 ( 0.1007%) ------------------------------- 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+)|ACC212 |09-Mar-2015|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity in tegral=grid=ultrafine||P MO analysis||1,1|C,0,1.04858786,1.04858786,1. 04858786|H,0,1.68334714,1.68334714,0.42454997|H,0,1.68334714,0.4245499 7,1.68334714|H,0,0.42454997,1.68334714,1.68334714|C,0,-1.04858786,-1.0 4858786,1.04858786|H,0,-0.42454997,-1.68334714,1.68334714|H,0,-1.68334 714,-0.42454997,1.68334714|H,0,-1.68334714,-1.68334714,0.42454997|C,0, -1.04858786,1.04858786,-1.04858786|H,0,-0.42454997,1.68334714,-1.68334 714|H,0,-1.68334714,1.68334714,-0.42454997|H,0,-1.68334714,0.42454997, -1.68334714|C,0,1.04858786,-1.04858786,-1.04858786|H,0,1.68334714,-0.4 2454997,-1.68334714|H,0,1.68334714,-1.68334714,-0.42454997|H,0,0.42454 997,-1.68334714,-1.68334714|P,0,0.,0.,0.||Version=EM64W-G09RevD.01|Sta te=1-A1|HF=-500.8270303|RMSD=3.407e-009|Dipole=0.,0.,0.|Quadrupole=0., 0.,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6SGD(H2)]||@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 13:17:03 2015.