Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5840. 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 15-Dec-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\I ONIC\KL1111_PME4_ENERGY_NOSYMM.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultr afine scf=conver=9 nosymm ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------ PMe4+ ENERGY ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.34537 0.4792 1.48306 H 0.74789 0.48371 1.49065 H -0.70582 1.51133 1.49056 H -0.70566 -0.03035 2.38075 C -2.76712 -0.37701 0. H -3.13961 0.65087 0.00002 H -3.13982 -0.89086 -0.89014 H -3.13982 -0.89089 0.89011 C -0.34538 -2.08964 0. H -0.70574 -2.61223 -0.89012 H 0.74788 -2.09848 0. H -0.70573 -2.61223 0.89013 C -0.34536 0.47919 -1.48306 H -0.70595 1.51128 -1.49064 H 0.74789 0.48385 -1.49057 H -0.70552 -0.03045 -2.38075 P -0.95072 -0.37713 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345365 0.479196 1.483063 2 1 0 0.747887 0.483709 1.490654 3 1 0 -0.705820 1.511332 1.490555 4 1 0 -0.705656 -0.030354 2.380746 5 6 0 -2.767115 -0.377009 -0.000002 6 1 0 -3.139612 0.650870 0.000016 7 1 0 -3.139816 -0.890861 -0.890135 8 1 0 -3.139818 -0.890894 0.890111 9 6 0 -0.345376 -2.089640 0.000002 10 1 0 -0.705735 -2.612231 -0.890124 11 1 0 0.747883 -2.098478 -0.000003 12 1 0 -0.705727 -2.612227 0.890134 13 6 0 -0.345361 0.479194 -1.483063 14 1 0 -0.705948 1.511283 -1.490637 15 1 0 0.747891 0.483847 -1.490571 16 1 0 -0.705519 -0.030450 -2.380746 17 15 0 -0.950724 -0.377127 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093293 1.780245 0.000000 4 H 1.093291 1.780256 1.780235 0.000000 5 C 2.966048 3.913838 3.168048 3.168240 0.000000 6 H 3.168078 4.166844 2.980846 3.472187 1.093293 7 H 3.913832 4.761495 4.166840 4.167046 1.093292 8 H 3.168234 4.167066 3.472113 2.981219 1.093292 9 C 2.966208 3.168500 3.913907 3.168344 2.966130 10 H 3.913924 4.167249 4.761450 4.167095 3.168252 11 H 3.168451 2.981568 4.167223 3.472446 3.913907 12 H 3.168331 3.472526 4.167043 2.981274 3.168259 13 C 2.966126 3.168313 3.168224 3.913882 2.966049 14 H 3.168298 3.472411 2.981192 4.167043 3.167972 15 H 3.168238 2.981225 3.472191 4.167049 3.913839 16 H 3.913882 4.167072 4.167021 4.761492 3.168316 17 P 1.816377 2.418340 2.418266 2.418318 1.816391 6 7 8 9 10 6 H 0.000000 7 H 1.780254 0.000000 8 H 1.780254 1.780246 0.000000 9 C 3.913841 3.168329 3.168311 0.000000 10 H 4.167005 2.981252 3.472319 1.093291 0.000000 11 H 4.761463 4.167119 4.167107 1.093295 1.780242 12 H 4.167002 3.472355 2.981239 1.093291 1.780258 13 C 3.168096 3.168216 3.913833 2.966208 3.168336 14 H 2.980785 3.471975 4.166790 3.913906 4.167011 15 H 4.166824 4.167087 4.761496 3.168576 3.472645 16 H 3.472324 2.981280 4.167095 3.168269 2.981199 17 P 2.418266 2.418344 2.418344 1.816355 2.418270 11 12 13 14 15 11 H 0.000000 12 H 1.780243 0.000000 13 C 3.168445 3.913925 0.000000 14 H 4.167252 4.761450 1.093292 0.000000 15 H 2.981643 4.167306 1.093288 1.780245 0.000000 16 H 3.472327 4.167041 1.093291 1.780234 1.780257 17 P 2.418329 2.418271 1.816377 2.418265 2.418341 16 17 16 H 0.000000 17 P 2.418318 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091612 3.3090395 3.3089232 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812262767 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. 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) = -500.827011719 A.U. after 11 cycles NFock= 11 Conv=0.65D-09 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11002 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43578 0.43579 0.43581 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57687 0.57690 0.57693 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71620 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09566 Alpha virt. eigenvalues -- 1.09570 1.09574 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50571 1.50577 Alpha virt. eigenvalues -- 1.50585 1.75112 1.85231 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87434 1.87434 1.88007 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93273 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14681 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47510 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67388 Alpha virt. eigenvalues -- 2.67388 2.67389 2.95829 3.00655 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22460 3.22460 3.22460 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27344 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 1 1 C 1S 0.00000 -0.19941 -0.69864 -0.56193 0.37719 2 2S 0.00007 -0.00999 -0.03523 -0.02844 0.01927 3 2PX -0.00003 0.00001 0.00009 0.00012 -0.00002 4 2PY -0.00004 0.00008 0.00013 0.00012 -0.00007 5 2PZ -0.00007 0.00006 0.00027 0.00017 -0.00011 6 3S 0.00069 0.00269 0.01092 0.00947 -0.00759 7 3PX 0.00002 0.00013 -0.00021 -0.00058 0.00060 8 3PY 0.00003 -0.00008 -0.00030 -0.00063 0.00098 9 3PZ 0.00006 0.00020 -0.00073 -0.00098 0.00167 10 4XX 0.00000 0.00181 0.00631 0.00503 -0.00339 11 4YY -0.00002 0.00177 0.00634 0.00508 -0.00340 12 4ZZ -0.00011 0.00184 0.00639 0.00521 -0.00352 13 4XY -0.00004 0.00000 0.00005 0.00002 -0.00005 14 4XZ -0.00006 0.00003 0.00007 0.00005 -0.00010 15 4YZ -0.00009 -0.00002 0.00011 0.00011 -0.00011 16 2 H 1S -0.00007 0.00006 0.00010 0.00003 0.00000 17 2S -0.00033 -0.00080 -0.00169 -0.00052 0.00052 18 3PX 0.00003 -0.00002 -0.00013 -0.00017 0.00009 19 3PY 0.00001 0.00004 0.00001 0.00000 -0.00002 20 3PZ 0.00001 0.00002 0.00006 -0.00003 -0.00002 21 3 H 1S -0.00007 0.00001 0.00010 0.00006 0.00002 22 2S -0.00033 -0.00001 -0.00168 -0.00109 0.00010 23 3PX 0.00000 0.00001 0.00006 0.00008 -0.00003 24 3PY 0.00004 -0.00008 -0.00012 -0.00010 0.00012 25 3PZ 0.00001 -0.00004 0.00006 0.00002 0.00001 26 4 H 1S -0.00007 0.00006 0.00008 0.00007 0.00002 27 2S -0.00033 -0.00088 -0.00115 -0.00137 0.00020 28 3PX 0.00000 0.00000 0.00006 0.00008 -0.00003 29 3PY 0.00000 0.00005 0.00008 0.00008 -0.00006 30 3PZ 0.00004 0.00002 -0.00014 -0.00005 0.00010 31 5 C 1S 0.00000 -0.09433 -0.00264 0.57591 0.80333 32 2S 0.00007 -0.00470 -0.00013 0.02894 0.04076 33 2PX 0.00009 -0.00005 0.00000 0.00027 0.00032 34 2PY 0.00000 0.00005 0.00000 0.00002 -0.00001 35 2PZ 0.00000 0.00000 0.00005 0.00000 0.00000 36 3S 0.00069 0.00105 0.00003 -0.00833 -0.01426 37 3PX -0.00007 -0.00029 0.00000 -0.00004 -0.00252 38 3PY 0.00000 -0.00019 0.00000 -0.00006 0.00002 39 3PZ 0.00000 0.00000 -0.00021 0.00000 0.00000 40 4XX -0.00018 0.00085 0.00002 -0.00531 -0.00757 41 4YY 0.00002 0.00085 0.00002 -0.00519 -0.00717 42 4ZZ 0.00002 0.00086 0.00002 -0.00518 -0.00717 43 4XY 0.00000 0.00005 0.00000 0.00002 -0.00001 44 4XZ 0.00000 0.00000 0.00005 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00007 0.00000 0.00000 -0.00011 -0.00004 47 2S -0.00033 0.00024 -0.00001 0.00165 0.00112 48 3PX -0.00003 0.00007 0.00000 0.00002 -0.00005 49 3PY 0.00003 -0.00004 0.00000 0.00011 0.00020 50 3PZ 0.00000 0.00000 0.00003 0.00000 0.00000 51 7 H 1S -0.00007 0.00004 0.00003 -0.00010 -0.00005 52 2S -0.00033 -0.00063 -0.00054 0.00136 0.00123 53 3PX -0.00003 -0.00004 -0.00007 -0.00001 -0.00004 54 3PY -0.00001 0.00003 -0.00003 -0.00005 -0.00010 55 3PZ -0.00002 -0.00001 -0.00001 -0.00011 -0.00017 56 8 H 1S -0.00007 0.00004 -0.00003 -0.00010 -0.00005 57 2S -0.00033 -0.00063 0.00052 0.00137 0.00123 58 3PX -0.00003 -0.00004 0.00007 -0.00001 -0.00004 59 3PY -0.00001 0.00003 0.00003 -0.00005 -0.00010 60 3PZ 0.00002 0.00001 -0.00001 0.00011 0.00017 61 9 C 1S 0.00000 0.94699 0.00244 -0.17855 0.23926 62 2S 0.00007 0.04782 0.00012 -0.00910 0.01231 63 2PX -0.00003 -0.00013 0.00000 0.00007 -0.00001 64 2PY 0.00008 0.00039 0.00000 -0.00005 0.00007 65 2PZ 0.00000 0.00000 0.00005 0.00000 0.00000 66 3S 0.00069 -0.01524 -0.00004 0.00347 -0.00544 67 3PX 0.00002 0.00049 0.00000 -0.00046 0.00055 68 3PY -0.00007 -0.00143 -0.00001 0.00073 -0.00178 69 3PZ 0.00000 0.00000 -0.00020 0.00000 0.00000 70 4XX 0.00000 -0.00853 -0.00002 0.00157 -0.00215 71 4YY -0.00016 -0.00878 -0.00002 0.00172 -0.00230 72 4ZZ 0.00002 -0.00849 -0.00002 0.00159 -0.00211 73 4XY 0.00007 0.00012 0.00000 0.00000 0.00009 74 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00005 0.00000 0.00000 76 10 H 1S -0.00007 -0.00011 0.00003 0.00001 0.00004 77 2S -0.00033 0.00188 -0.00053 -0.00046 -0.00013 78 3PX 0.00000 -0.00009 0.00000 0.00005 -0.00001 79 3PY -0.00003 -0.00006 -0.00007 -0.00001 -0.00005 80 3PZ -0.00002 -0.00019 -0.00001 0.00002 -0.00007 81 11 H 1S -0.00007 -0.00012 0.00000 -0.00003 0.00002 82 2S -0.00033 0.00196 0.00000 0.00040 0.00019 83 3PX 0.00003 0.00021 0.00000 -0.00010 0.00006 84 3PY -0.00002 0.00005 0.00000 0.00006 0.00002 85 3PZ 0.00000 0.00000 0.00003 0.00000 0.00000 86 12 H 1S -0.00007 -0.00011 -0.00003 0.00001 0.00004 87 2S -0.00033 0.00188 0.00054 -0.00045 -0.00013 88 3PX 0.00000 -0.00009 0.00000 0.00005 -0.00001 89 3PY -0.00003 -0.00006 0.00007 -0.00001 -0.00005 90 3PZ 0.00002 0.00019 -0.00001 -0.00002 0.00007 91 13 C 1S 0.00000 -0.20110 0.70552 -0.55369 0.37569 92 2S 0.00007 -0.01008 0.03558 -0.02802 0.01919 93 2PX -0.00003 0.00001 -0.00009 0.00011 -0.00002 94 2PY -0.00004 0.00008 -0.00013 0.00011 -0.00007 95 2PZ 0.00007 -0.00006 0.00027 -0.00017 0.00011 96 3S 0.00069 0.00272 -0.01104 0.00934 -0.00757 97 3PX 0.00002 0.00013 0.00022 -0.00058 0.00059 98 3PY 0.00003 -0.00008 0.00031 -0.00063 0.00098 99 3PZ -0.00006 -0.00019 -0.00075 0.00097 -0.00166 100 4XX 0.00000 0.00183 -0.00637 0.00496 -0.00338 101 4YY -0.00002 0.00179 -0.00640 0.00500 -0.00339 102 4ZZ -0.00011 0.00185 -0.00645 0.00514 -0.00351 103 4XY -0.00004 0.00000 -0.00005 0.00002 -0.00005 104 4XZ 0.00006 -0.00003 0.00008 -0.00005 0.00010 105 4YZ 0.00009 0.00001 0.00011 -0.00011 0.00011 106 14 H 1S -0.00007 0.00001 -0.00010 0.00005 0.00002 107 2S -0.00033 -0.00002 0.00170 -0.00107 0.00009 108 3PX 0.00000 0.00001 -0.00006 0.00008 -0.00003 109 3PY 0.00004 -0.00008 0.00012 -0.00010 0.00012 110 3PZ -0.00001 0.00004 0.00006 -0.00001 -0.00001 111 15 H 1S -0.00007 0.00006 -0.00010 0.00002 0.00000 112 2S -0.00033 -0.00081 0.00169 -0.00050 0.00052 113 3PX 0.00003 -0.00002 0.00014 -0.00017 0.00009 114 3PY 0.00001 0.00004 -0.00001 -0.00001 -0.00002 115 3PZ -0.00001 -0.00002 0.00006 0.00003 0.00002 116 16 H 1S -0.00007 0.00006 -0.00008 0.00007 0.00002 117 2S -0.00033 -0.00088 0.00117 -0.00136 0.00020 118 3PX 0.00000 0.00000 -0.00006 0.00008 -0.00003 119 3PY 0.00000 0.00005 -0.00009 0.00008 -0.00006 120 3PZ -0.00004 -0.00002 -0.00015 0.00004 -0.00010 121 17 P 1S 0.99624 0.00000 0.00000 0.00001 -0.00001 122 2S 0.01418 -0.00008 0.00000 0.00012 -0.00030 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.02733 -0.00025 0.00000 0.00040 -0.00101 127 3PX 0.00000 0.00012 0.00000 -0.00044 -0.00021 128 3PY 0.00000 -0.00048 0.00000 -0.00016 0.00006 129 3PZ 0.00000 0.00000 -0.00051 0.00000 0.00000 130 4S 0.00415 0.00361 0.00005 -0.00573 0.01433 131 4PX 0.00000 0.00064 0.00001 -0.00232 -0.00109 132 4PY 0.00000 -0.00249 0.00000 -0.00082 0.00030 133 4PZ 0.00000 0.00000 -0.00264 -0.00002 0.00000 134 5XX 0.00946 -0.00006 0.00000 0.00012 -0.00018 135 5YY 0.00946 -0.00001 0.00000 0.00007 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0.00590 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.72946 94 2PY 0.72049 95 2PZ 0.68473 96 3S 0.69085 97 3PX 0.36196 98 3PY 0.35168 99 3PZ 0.31065 100 4XX -0.00722 101 4YY -0.00812 102 4ZZ -0.00702 103 4XY 0.00317 104 4XZ 0.00273 105 4YZ 0.00498 106 14 H 1S 0.51537 107 2S 0.27859 108 3PX 0.00282 109 3PY 0.00750 110 3PZ 0.00251 111 15 H 1S 0.51537 112 2S 0.27858 113 3PX 0.00799 114 3PY 0.00233 115 3PZ 0.00251 116 16 H 1S 0.51537 117 2S 0.27858 118 3PX 0.00282 119 3PY 0.00341 120 3PZ 0.00660 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21062 127 3PX 0.79624 128 3PY 0.79625 129 3PZ 0.79624 130 4S 0.14936 131 4PX 0.13206 132 4PY 0.13207 133 4PZ 0.13207 134 5XX 0.02478 135 5YY 0.01876 136 5ZZ 0.01875 137 5XY 0.03351 138 5XZ 0.03351 139 5YZ 0.04559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135742 0.377517 0.377511 0.377515 -0.032272 -0.001796 2 H 0.377517 0.484052 -0.016360 -0.016359 0.001668 0.000006 3 H 0.377511 -0.016360 0.484061 -0.016362 -0.001796 0.000786 4 H 0.377515 -0.016359 -0.016362 0.484054 -0.001795 -0.000137 5 C -0.032272 0.001668 -0.001796 -0.001795 5.135750 0.377512 6 H -0.001796 0.000006 0.000786 -0.000137 0.377512 0.484064 7 H 0.001668 -0.000029 0.000006 0.000006 0.377515 -0.016360 8 H -0.001795 0.000006 -0.000137 0.000785 0.377515 -0.016360 9 C -0.032263 -0.001794 0.001668 -0.001795 -0.032268 0.001668 10 H 0.001668 0.000006 -0.000029 0.000006 -0.001796 0.000006 11 H -0.001794 0.000785 0.000006 -0.000137 0.001668 -0.000029 12 H -0.001795 -0.000137 0.000006 0.000785 -0.001796 0.000006 13 C -0.032267 -0.001795 -0.001796 0.001668 -0.032272 -0.001796 14 H -0.001795 -0.000137 0.000785 0.000006 -0.001797 0.000786 15 H -0.001795 0.000785 -0.000137 0.000006 0.001668 0.000006 16 H 0.001668 0.000006 0.000006 -0.000029 -0.001794 -0.000137 17 P 0.345291 -0.021438 -0.021431 -0.021434 0.345296 -0.021434 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032263 0.001668 -0.001794 -0.001795 2 H -0.000029 0.000006 -0.001794 0.000006 0.000785 -0.000137 3 H 0.000006 -0.000137 0.001668 -0.000029 0.000006 0.000006 4 H 0.000006 0.000785 -0.001795 0.000006 -0.000137 0.000785 5 C 0.377515 0.377515 -0.032268 -0.001796 0.001668 -0.001796 6 H -0.016360 -0.016360 0.001668 0.000006 -0.000029 0.000006 7 H 0.484057 -0.016360 -0.001795 0.000785 0.000006 -0.000137 8 H -0.016360 0.484057 -0.001795 -0.000137 0.000006 0.000785 9 C -0.001795 -0.001795 5.135733 0.377514 0.377515 0.377514 10 H 0.000785 -0.000137 0.377514 0.484051 -0.016361 -0.016359 11 H 0.000006 0.000006 0.377515 -0.016361 0.484051 -0.016361 12 H -0.000137 0.000785 0.377514 -0.016359 -0.016361 0.484051 13 C -0.001795 0.001668 -0.032263 -0.001795 -0.001794 0.001668 14 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001793 -0.000137 0.000784 0.000006 16 H 0.000785 0.000006 -0.001796 0.000785 -0.000137 0.000006 17 P -0.021435 -0.021435 0.345288 -0.021433 -0.021436 -0.021433 13 14 15 16 17 1 C -0.032267 -0.001795 -0.001795 0.001668 0.345291 2 H -0.001795 -0.000137 0.000785 0.000006 -0.021438 3 H -0.001796 0.000785 -0.000137 0.000006 -0.021431 4 H 0.001668 0.000006 0.000006 -0.000029 -0.021434 5 C -0.032272 -0.001797 0.001668 -0.001794 0.345296 6 H -0.001796 0.000786 0.000006 -0.000137 -0.021434 7 H -0.001795 -0.000137 0.000006 0.000785 -0.021435 8 H 0.001668 0.000006 -0.000029 0.000006 -0.021435 9 C -0.032263 0.001668 -0.001793 -0.001796 0.345288 10 H -0.001795 0.000006 -0.000137 0.000785 -0.021433 11 H -0.001794 0.000006 0.000784 -0.000137 -0.021436 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021433 13 C 5.135742 0.377511 0.377518 0.377515 0.345291 14 H 0.377511 0.484061 -0.016360 -0.016362 -0.021431 15 H 0.377518 -0.016360 0.484052 -0.016359 -0.021438 16 H 0.377515 -0.016362 -0.016359 0.484054 -0.021434 17 P 0.345291 -0.021431 -0.021438 -0.021434 13.150634 Mulliken charges: 1 1 C -0.511010 2 H 0.193219 3 H 0.193217 4 H 0.193219 5 C -0.511008 6 H 0.193212 7 H 0.193216 8 H 0.193216 9 C -0.511007 10 H 0.193222 11 H 0.193224 12 H 0.193222 13 C -0.511010 14 H 0.193216 15 H 0.193219 16 H 0.193219 17 P 0.725412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068645 5 C 0.068637 9 C 0.068661 13 C 0.068646 17 P 0.725412 Electronic spatial extent (au): = 789.9047 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5666 Y= -1.8113 Z= 0.0000 Tot= 4.9127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9229 YY= -30.5804 ZZ= -31.2639 XY= 1.7219 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6662 YY= -0.9913 ZZ= -1.6749 XY= 1.7219 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 82.7609 YYY= 33.4864 ZZZ= 0.0000 XYY= 30.2216 XXY= 10.1527 XXZ= 0.0002 XZZ= 30.8708 YZZ= 13.4090 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.0153 YYYY= -259.1635 ZZZZ= -235.0192 XXXY= -31.2032 XXXZ= 0.0000 YYYX= -38.7121 YYYZ= 0.0000 ZZZX= -0.0005 ZZZY= 0.0005 XXYY= -116.5512 XXZZ= -112.7220 YYZZ= -84.0097 XXYZ= -0.0005 YYXZ= 0.0002 ZZXY= -7.6036 N-N= 2.626812262767D+02 E-N=-1.693579598824D+03 KE= 4.978543043613D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342845 106.043707 2 O -10.376117 15.881681 3 O -10.376114 15.881640 4 O -10.376112 15.881746 5 O -10.376108 15.882300 6 O -6.808263 15.682455 7 O -4.969805 14.704871 8 O -4.969805 14.704869 9 O -4.969805 14.704867 10 O -0.992754 1.499410 11 O -0.890864 1.374180 12 O -0.890857 1.374180 13 O -0.890850 1.374180 14 O -0.733002 1.627669 15 O -0.633756 1.029736 16 O -0.633753 1.029736 17 O -0.633749 1.029737 18 O -0.602267 0.965647 19 O -0.602266 0.965646 20 O -0.578766 1.048140 21 O -0.578763 1.048141 22 O -0.578762 1.048144 23 O -0.539291 1.381480 24 O -0.539285 1.381490 25 O -0.539278 1.381500 26 V -0.110049 1.504204 27 V -0.110037 1.504158 28 V -0.110024 1.504108 29 V -0.101534 0.893002 30 V -0.050978 2.726515 31 V -0.041282 0.829339 32 V -0.041281 0.829340 33 V -0.038245 0.863006 34 V -0.038238 0.862969 35 V -0.038233 0.862940 36 V 0.006378 1.143551 37 V 0.006379 1.143577 38 V 0.006379 1.143625 39 V 0.025566 1.012206 40 V 0.025569 1.012212 41 V 0.025574 1.012215 42 V 0.197221 1.952092 43 V 0.197225 1.952071 44 V 0.197233 1.952025 45 V 0.247607 1.735057 46 V 0.247607 1.735060 47 V 0.296742 1.650480 48 V 0.435776 1.925047 49 V 0.435790 1.925073 50 V 0.435807 1.925099 51 V 0.467377 1.878526 52 V 0.467383 1.878480 53 V 0.467383 1.878505 54 V 0.474044 1.859477 55 V 0.569660 1.890947 56 V 0.569661 1.890949 57 V 0.576871 1.779487 58 V 0.576897 1.779495 59 V 0.576931 1.779500 60 V 0.685458 2.264856 61 V 0.685473 2.264950 62 V 0.685482 2.265023 63 V 0.697367 2.477546 64 V 0.697369 2.477508 65 V 0.697372 2.477487 66 V 0.711066 2.552099 67 V 0.716205 2.658001 68 V 0.716214 2.657913 69 V 0.716223 2.657844 70 V 0.741098 2.422216 71 V 0.741100 2.422221 72 V 0.816152 2.752788 73 V 0.816159 2.752762 74 V 0.816164 2.752746 75 V 1.095662 2.254631 76 V 1.095705 2.254692 77 V 1.095738 2.254743 78 V 1.228250 2.454556 79 V 1.228253 2.454555 80 V 1.228253 2.454551 81 V 1.238407 2.314766 82 V 1.307243 2.554044 83 V 1.307243 2.554045 84 V 1.505709 2.729260 85 V 1.505773 2.729332 86 V 1.505853 2.729424 87 V 1.751115 3.728109 88 V 1.852312 2.841548 89 V 1.852315 2.841551 90 V 1.852316 2.841548 91 V 1.853294 2.835619 92 V 1.874336 3.113405 93 V 1.874336 3.113405 94 V 1.880065 3.197175 95 V 1.880070 3.197185 96 V 1.880077 3.197196 97 V 1.932725 3.277252 98 V 1.932727 3.277247 99 V 1.932731 3.277247 100 V 1.965388 3.591676 101 V 1.965390 3.591662 102 V 1.965394 3.591705 103 V 2.146805 3.208597 104 V 2.146816 3.208606 105 V 2.146830 3.208619 106 V 2.191079 3.327931 107 V 2.191090 3.327963 108 V 2.191092 3.327977 109 V 2.194093 3.379251 110 V 2.194096 3.379254 111 V 2.419661 3.507183 112 V 2.475092 3.540477 113 V 2.475095 3.540470 114 V 2.475098 3.540478 115 V 2.611363 3.783956 116 V 2.611363 3.783957 117 V 2.653662 3.780600 118 V 2.653669 3.780605 119 V 2.653681 3.780618 120 V 2.673876 3.825388 121 V 2.673884 3.825394 122 V 2.673894 3.825401 123 V 2.958287 5.191247 124 V 3.006548 4.925801 125 V 3.006556 4.925805 126 V 3.006558 4.925798 127 V 3.224598 5.073288 128 V 3.224598 5.073288 129 V 3.224600 5.073294 130 V 3.243346 5.076159 131 V 3.243348 5.076166 132 V 3.251583 5.055275 133 V 3.251583 5.055282 134 V 3.251586 5.055284 135 V 3.349726 10.516713 136 V 4.262499 9.986735 137 V 4.273430 10.005154 138 V 4.273436 10.005165 139 V 4.273441 10.005172 Total kinetic energy from orbitals= 4.978543043613D+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: PMe4+ ENERGY Storage needed: 58986 in NPA, 78009 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25526 2 C 1 S Val( 2S) 1.20598 -0.52900 3 C 1 S Ryd( 3S) 0.00142 1.00831 4 C 1 S Ryd( 4S) 0.00001 4.10825 5 C 1 px Val( 2p) 1.30570 -0.30729 6 C 1 px Ryd( 3p) 0.00107 0.49887 7 C 1 py Val( 2p) 1.29383 -0.31218 8 C 1 py Ryd( 3p) 0.00126 0.49441 9 C 1 pz Val( 2p) 1.24649 -0.33170 10 C 1 pz Ryd( 3p) 0.00205 0.47668 11 C 1 dxy Ryd( 3d) 0.00046 1.95149 12 C 1 dxz Ryd( 3d) 0.00046 1.88398 13 C 1 dyz Ryd( 3d) 0.00082 2.01333 14 C 1 dx2y2 Ryd( 3d) 0.00067 2.28793 15 C 1 dz2 Ryd( 3d) 0.00061 2.09071 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) 0.00034 2.83923 19 H 2 py Ryd( 2p) 0.00006 2.13435 20 H 2 pz Ryd( 2p) 0.00008 2.12229 21 H 3 S Val( 1S) 0.70114 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49630 23 H 3 px Ryd( 2p) 0.00008 2.21138 24 H 3 py Ryd( 2p) 0.00032 2.76221 25 H 3 pz Ryd( 2p) 0.00008 2.12228 26 H 4 S Val( 1S) 0.70113 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00008 2.21132 29 H 4 py Ryd( 2p) 0.00011 2.28220 30 H 4 pz Ryd( 2p) 0.00029 2.60234 31 C 5 S Cor( 1S) 1.99942 -10.25525 32 C 5 S Val( 2S) 1.20598 -0.52899 33 C 5 S Ryd( 3S) 0.00142 1.00832 34 C 5 S Ryd( 4S) 0.00001 4.10824 35 C 5 px Val( 2p) 1.21097 -0.34635 36 C 5 px Ryd( 3p) 0.00264 0.46337 37 C 5 py Val( 2p) 1.31752 -0.30241 38 C 5 py Ryd( 3p) 0.00087 0.50330 39 C 5 pz Val( 2p) 1.31753 -0.30240 40 C 5 pz Ryd( 3p) 0.00087 0.50331 41 C 5 dxy Ryd( 3d) 0.00013 1.91174 42 C 5 dxz Ryd( 3d) 0.00013 1.91187 43 C 5 dyz Ryd( 3d) 0.00066 2.17887 44 C 5 dx2y2 Ryd( 3d) 0.00123 2.07926 45 C 5 dz2 Ryd( 3d) 0.00085 2.14570 46 H 6 S Val( 1S) 0.70114 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49630 48 H 6 px Ryd( 2p) 0.00014 2.19926 49 H 6 py Ryd( 2p) 0.00029 2.75621 50 H 6 pz Ryd( 2p) 0.00005 2.14040 51 H 7 S Val( 1S) 0.70114 -0.07623 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00014 2.19934 54 H 7 py Ryd( 2p) 0.00011 2.29430 55 H 7 pz Ryd( 2p) 0.00023 2.60223 56 H 8 S Val( 1S) 0.70114 -0.07623 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00014 2.19934 59 H 8 py Ryd( 2p) 0.00011 2.29432 60 H 8 pz Ryd( 2p) 0.00023 2.60221 61 C 9 S Cor( 1S) 1.99942 -10.25526 62 C 9 S Val( 2S) 1.20598 -0.52901 63 C 9 S Ryd( 3S) 0.00142 1.00830 64 C 9 S Ryd( 4S) 0.00001 4.10825 65 C 9 px Val( 2p) 1.30570 -0.30730 66 C 9 px Ryd( 3p) 0.00107 0.49886 67 C 9 py Val( 2p) 1.22280 -0.34148 68 C 9 py Ryd( 3p) 0.00245 0.46779 69 C 9 pz Val( 2p) 1.31753 -0.30241 70 C 9 pz Ryd( 3p) 0.00087 0.50328 71 C 9 dxy Ryd( 3d) 0.00046 1.85026 72 C 9 dxz Ryd( 3d) 0.00046 1.98517 73 C 9 dyz Ryd( 3d) 0.00033 2.10556 74 C 9 dx2y2 Ryd( 3d) 0.00091 2.14074 75 C 9 dz2 Ryd( 3d) 0.00085 2.14569 76 H 10 S Val( 1S) 0.70113 -0.07624 77 H 10 S Ryd( 2S) 0.00056 0.49629 78 H 10 px Ryd( 2p) 0.00008 2.21134 79 H 10 py Ryd( 2p) 0.00017 2.28231 80 H 10 pz Ryd( 2p) 0.00023 2.60221 81 H 11 S Val( 1S) 0.70113 -0.07624 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00034 2.83921 84 H 11 py Ryd( 2p) 0.00009 2.11623 85 H 11 pz Ryd( 2p) 0.00005 2.14040 86 H 12 S Val( 1S) 0.70113 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00008 2.21133 89 H 12 py Ryd( 2p) 0.00017 2.28230 90 H 12 pz Ryd( 2p) 0.00023 2.60221 91 C 13 S Cor( 1S) 1.99942 -10.25526 92 C 13 S Val( 2S) 1.20598 -0.52900 93 C 13 S Ryd( 3S) 0.00142 1.00831 94 C 13 S Ryd( 4S) 0.00001 4.10825 95 C 13 px Val( 2p) 1.30570 -0.30729 96 C 13 px Ryd( 3p) 0.00107 0.49887 97 C 13 py Val( 2p) 1.29383 -0.31218 98 C 13 py Ryd( 3p) 0.00126 0.49441 99 C 13 pz Val( 2p) 1.24649 -0.33170 100 C 13 pz Ryd( 3p) 0.00205 0.47668 101 C 13 dxy Ryd( 3d) 0.00046 1.95155 102 C 13 dxz Ryd( 3d) 0.00046 1.88391 103 C 13 dyz Ryd( 3d) 0.00082 2.01340 104 C 13 dx2y2 Ryd( 3d) 0.00067 2.28786 105 C 13 dz2 Ryd( 3d) 0.00061 2.09071 106 H 14 S Val( 1S) 0.70114 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49630 108 H 14 px Ryd( 2p) 0.00008 2.21143 109 H 14 py Ryd( 2p) 0.00032 2.76215 110 H 14 pz Ryd( 2p) 0.00008 2.12228 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) 0.00034 2.83923 114 H 15 py Ryd( 2p) 0.00006 2.13435 115 H 15 pz Ryd( 2p) 0.00008 2.12229 116 H 16 S Val( 1S) 0.70113 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00008 2.21126 119 H 16 py Ryd( 2p) 0.00011 2.28226 120 H 16 pz Ryd( 2p) 0.00029 2.60234 121 P 17 S Cor( 1S) 2.00000 -76.49160 122 P 17 S Cor( 2S) 1.99865 -7.46654 123 P 17 S Val( 3S) 1.03684 -0.56882 124 P 17 S Ryd( 4S) 0.00204 0.50114 125 P 17 S Ryd( 5S) 0.00000 3.25256 126 P 17 px Cor( 2p) 1.99983 -4.96018 127 P 17 px Val( 3p) 0.75041 -0.24742 128 P 17 px Ryd( 4p) 0.00056 0.22890 129 P 17 py Cor( 2p) 1.99983 -4.96018 130 P 17 py Val( 3p) 0.75040 -0.24740 131 P 17 py Ryd( 4p) 0.00056 0.22893 132 P 17 pz Cor( 2p) 1.99983 -4.96018 133 P 17 pz Val( 3p) 0.75041 -0.24741 134 P 17 pz Ryd( 4p) 0.00056 0.22891 135 P 17 dxy Ryd( 3d) 0.00677 0.72698 136 P 17 dxz Ryd( 3d) 0.00677 0.72696 137 P 17 dyz Ryd( 3d) 0.00905 0.80269 138 P 17 dx2y2 Ryd( 3d) 0.01076 0.85944 139 P 17 dz2 Ryd( 3d) 0.00962 0.82158 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 -1.06025 1.99942 5.05200 0.00883 7.06025 H 2 0.29782 0.00000 0.70113 0.00104 0.70218 H 3 0.29782 0.00000 0.70114 0.00104 0.70218 H 4 0.29782 0.00000 0.70113 0.00104 0.70218 C 5 -1.06024 1.99942 5.05200 0.00883 7.06024 H 6 0.29781 0.00000 0.70114 0.00104 0.70219 H 7 0.29782 0.00000 0.70114 0.00104 0.70218 H 8 0.29782 0.00000 0.70114 0.00104 0.70218 C 9 -1.06026 1.99942 5.05202 0.00882 7.06026 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 -1.06025 1.99942 5.05200 0.00883 7.06025 H 14 0.29782 0.00000 0.70114 0.00104 0.70218 H 15 0.29782 0.00000 0.70113 0.00104 0.70218 H 16 0.29782 0.00000 0.70113 0.00104 0.70218 P 17 1.66713 9.99814 3.28806 0.04667 13.33287 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09451 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90549 ( 99.8110% of 50) Natural Rydberg Basis 0.09451 ( 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 0.22649 ( 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 0.8662 0.0052 0.0007 0.0107 0.0010 0.0185 -0.0029 -0.0051 0.0017 0.0176 -0.0091 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0218 -0.0016 -0.0028 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 -0.2883 0.0083 0.8168 0.0085 0.0010 0.0185 -0.0134 0.0033 -0.0042 -0.0119 -0.0091 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 -0.0211 -0.0028 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 -0.2882 0.0083 -0.4076 0.0118 0.7079 0.0166 0.0095 -0.0099 -0.0141 -0.0034 0.0057 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 0.0081 -0.0196 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 -0.2879 0.0053 -0.4074 0.0075 -0.7054 0.0129 0.0079 0.0137 0.0194 -0.0028 0.0145 ( 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 0.2870 -0.0004 0.0000 0.4059 -0.0006 0.0000 0.7031 -0.0010 0.0251 0.0435 0.0615 -0.0089 0.0462 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 -0.2897 -0.0219 0.8163 -0.0022 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0163 -0.0116 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0103 -0.0195 0.0000 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 -0.2899 -0.0219 -0.4081 0.0011 -0.7069 0.0019 0.0028 0.0049 0.0157 -0.0027 0.0120 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0103 0.0097 0.0169 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 -0.2899 -0.0219 -0.4081 0.0011 0.7069 -0.0019 0.0028 -0.0049 -0.0157 -0.0027 0.0120 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0103 0.0097 -0.0169 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.8640 -0.0158 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0251 -0.0145 ( 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 -0.8611 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0800 -0.0462 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 -0.2882 0.0083 -0.4093 -0.0202 -0.7069 0.0019 0.0039 0.0132 0.0098 0.0003 0.0120 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 0.0129 0.0169 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 0.8662 0.0052 -0.0012 -0.0213 0.0000 0.0000 0.0059 0.0000 0.0000 0.0162 -0.0116 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0218 0.0032 0.0000 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 -0.2882 0.0083 -0.4093 -0.0202 0.7069 -0.0019 0.0039 -0.0132 -0.0098 0.0003 0.0120 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 0.0129 -0.0169 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 -0.2879 0.0053 0.8146 -0.0149 0.0000 0.0000 -0.0158 0.0000 0.0000 -0.0196 -0.0145 ( 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 0.2870 -0.0004 0.0000 -0.8118 0.0012 0.0000 0.0000 0.0000 -0.0502 0.0000 0.0000 -0.0622 -0.0462 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 -0.2884 0.0083 0.8168 0.0085 -0.0010 -0.0185 -0.0134 -0.0033 0.0042 -0.0119 -0.0091 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 -0.0211 0.0028 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 0.8662 0.0052 0.0008 0.0107 -0.0010 -0.0185 -0.0029 0.0051 -0.0017 0.0176 -0.0091 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0218 -0.0016 0.0028 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 -0.2881 0.0083 -0.4076 0.0118 -0.7079 -0.0166 0.0095 0.0099 0.0141 -0.0034 0.0057 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 0.0081 0.0196 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 -0.2879 0.0053 -0.4074 0.0075 0.7054 -0.0129 0.0079 -0.0137 -0.0194 -0.0028 0.0145 ( 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 0.2870 -0.0004 0.0000 0.4059 -0.0006 0.0000 -0.7031 0.0010 0.0251 -0.0435 -0.0615 -0.0089 0.0462 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 0.0002 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 -0.0002 0.0000 0.0000 0.0000 0.0000 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 -0.0002 0.0000 0.0000 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0061 0.2011 0.0087 0.2823 0.0150 0.4902 0.0452 0.0783 0.1111 -0.0163 0.0832 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0009 0.0001 -0.0034 -0.4574 0.0059 0.7961 -0.0020 -0.2721 0.0623 0.0608 -0.1300 0.2086 0.1226 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0005 0.0000 -0.0058 -0.7781 -0.0021 -0.2826 0.0036 0.4813 0.0593 0.1303 0.0617 0.1098 -0.2161 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 0.0478 0.0095 -0.2506 0.0134 -0.3545 0.0232 -0.6140 0.1216 0.2107 0.2980 -0.0430 0.2235 30. (0.00003) RY*( 5) C 1 s( 22.63%)p 0.28( 6.33%)d 3.14( 71.05%) 31. (0.00002) RY*( 6) C 1 s( 5.74%)p 1.28( 7.37%)d15.14( 86.89%) 32. (0.00001) RY*( 7) C 1 s( 5.26%)p 0.52( 2.75%)d17.48( 91.99%) 33. (0.00000) RY*( 8) C 1 s( 81.28%)p 0.02( 1.27%)d 0.21( 17.44%) 34. (0.00000) RY*( 9) C 1 s( 0.65%)p 6.80( 4.46%)d99.99( 94.89%) 35. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 1.83%)d53.77( 98.17%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0178 -0.1086 -0.1881 37. (0.00005) RY*( 2) H 2 s( 1.17%)p84.55( 98.83%) 38. (0.00006) RY*( 3) H 2 s( 3.40%)p28.41( 96.60%) 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 -0.0964 -0.0530 -0.1881 41. (0.00005) RY*( 2) H 3 s( 1.19%)p83.21( 98.81%) 42. (0.00006) RY*( 3) H 3 s( 3.38%)p28.56( 96.62%) 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 -0.0964 -0.1364 -0.1399 45. (0.00006) RY*( 2) H 4 s( 1.94%)p50.53( 98.06%) 46. (0.00006) RY*( 3) H 4 s( 2.63%)p37.04( 97.37%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0184 -0.6004 0.0000 -0.0008 0.0000 0.0000 -0.0003 0.0000 0.0000 0.1441 -0.0833 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0007 0.0001 0.0000 -0.0005 0.0071 0.9576 0.0000 0.0000 0.2613 0.0000 0.0000 0.0608 0.1050 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 0.0000 0.0000 0.0000 0.0000 0.0071 0.9576 0.0000 0.2614 0.1213 0.0000 0.0000 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 0.0478 -0.0284 0.7519 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.3871 -0.2235 52. (0.00003) RY*( 5) C 5 s( 28.36%)p 0.21( 5.98%)d 2.32( 65.66%) 53. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 7.72%)d11.95( 92.28%) 54. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 7.72%)d11.96( 92.28%) 55. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 56. (0.00000) RY*( 9) C 5 s( 83.50%)p 0.02( 1.28%)d 0.18( 15.22%) 57. (0.00000) RY*(10) C 5 s( 3.71%)p 0.18( 0.67%)d25.80( 95.63%) 58. (0.00059) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.2107 0.0556 0.0000 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 0.2106 -0.0278 -0.0481 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.2106 -0.0278 0.0481 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( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0061 0.2008 -0.0173 -0.5658 0.0000 0.0000 -0.0905 0.0000 0.0000 -0.1123 -0.0832 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0006 0.0001 -0.0067 -0.9026 -0.0024 -0.3196 0.0000 0.0000 -0.1653 0.0000 0.0000 0.2114 -0.1051 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 0.0000 0.0000 0.0000 0.0000 0.0071 0.9576 0.0000 0.0273 0.2868 0.0000 0.0000 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 0.0478 0.0095 -0.2506 -0.0268 0.7090 0.0000 0.0000 -0.2433 0.0000 0.0000 -0.3011 -0.2235 74. (0.00003) RY*( 5) C 9 s( 28.37%)p 0.21( 5.97%)d 2.31( 65.66%) 75. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 7.72%)d11.96( 92.28%) 76. (0.00001) RY*( 7) C 9 s( 0.83%)p 6.06( 5.06%)d99.99( 94.10%) 77. (0.00000) RY*( 8) C 9 s( 81.72%)p 0.02( 1.27%)d 0.21( 17.01%) 78. (0.00000) RY*( 9) C 9 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 79. (0.00000) RY*(10) C 9 s( 4.65%)p 0.72( 3.34%)d19.80( 92.02%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0964 0.1894 -0.0482 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 -0.0178 0.2171 0.0000 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.89( 95.43%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0964 0.1894 0.0482 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( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0061 0.2012 0.0087 0.2823 -0.0150 -0.4902 0.0452 -0.0783 -0.1111 -0.0163 0.0832 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0009 0.0001 -0.0034 -0.4574 0.0059 0.7961 0.0020 0.2721 0.0623 -0.0608 0.1300 0.2086 0.1226 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0005 0.0000 -0.0058 -0.7781 -0.0021 -0.2826 -0.0036 -0.4813 0.0593 -0.1303 -0.0618 0.1098 -0.2161 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 0.0478 0.0095 -0.2506 0.0134 -0.3545 -0.0232 0.6140 0.1216 -0.2107 -0.2980 -0.0430 0.2235 96. (0.00003) RY*( 5) C 13 s( 22.63%)p 0.28( 6.33%)d 3.14( 71.05%) 97. (0.00002) RY*( 6) C 13 s( 5.74%)p 1.28( 7.37%)d15.14( 86.89%) 98. (0.00001) RY*( 7) C 13 s( 5.26%)p 0.52( 2.75%)d17.48( 91.99%) 99. (0.00000) RY*( 8) C 13 s( 81.28%)p 0.02( 1.27%)d 0.21( 17.44%) 100. (0.00000) RY*( 9) C 13 s( 0.65%)p 6.80( 4.46%)d99.99( 94.89%) 101. (0.00000) RY*(10) C 13 s( 0.00%)p 1.00( 1.83%)d53.76( 98.17%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0964 -0.0530 0.1880 103. (0.00005) RY*( 2) H 14 s( 1.19%)p83.19( 98.81%) 104. (0.00006) RY*( 3) H 14 s( 3.38%)p28.57( 96.62%) 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 -0.0178 -0.1086 0.1881 107. (0.00005) RY*( 2) H 15 s( 1.17%)p84.58( 98.83%) 108. (0.00006) RY*( 3) H 15 s( 3.40%)p28.40( 96.60%) 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 -0.0964 -0.1364 0.1399 111. (0.00006) RY*( 2) H 16 s( 1.94%)p50.55( 98.06%) 112. (0.00006) RY*( 3) H 16 s( 2.63%)p37.03( 97.37%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1218 0.0000 0.5695 0.8060 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0866 0.0996 0.0000 -0.0610 -0.0700 0.0000 0.0000 0.0000 0.3280 0.0000 0.0000 0.9308 -0.0015 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0610 -0.0702 0.0000 -0.0866 -0.0995 0.0000 0.0000 0.0000 0.4659 0.0000 0.0000 -0.1628 0.8546 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 0.8167 -0.5770 0.0000 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 0.8165 0.0000 0.0000 -0.2885 -0.5001 119. (0.00204) RY*( 6) P 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 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 0.0000 0.0700 0.0990 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 0.0001 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1051 0.0606 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 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0116 -0.9926 0.0000 0.0000 0.0000 -0.0699 0.0000 0.0000 -0.0494 -0.0857 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 -0.8662 -0.0052 -0.0007 -0.0107 -0.0010 -0.0185 0.0029 0.0051 -0.0017 -0.0176 0.0091 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0218 0.0016 0.0028 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 0.2883 -0.0083 -0.8168 -0.0085 -0.0010 -0.0185 0.0134 -0.0033 0.0042 0.0119 0.0091 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 0.0211 0.0028 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 0.2882 -0.0083 0.4076 -0.0118 -0.7079 -0.0166 -0.0095 0.0099 0.0141 0.0034 -0.0057 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 -0.0081 0.0196 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 0.2879 -0.0053 0.4074 -0.0075 0.7054 -0.0129 -0.0079 -0.0137 -0.0194 0.0028 -0.0145 ( 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 -0.2870 0.0004 0.0000 -0.4059 0.0006 0.0000 -0.7031 0.0010 -0.0251 -0.0435 -0.0615 0.0089 -0.0462 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 0.2897 0.0219 -0.8163 0.0022 0.0000 0.0000 0.0056 0.0000 0.0000 0.0163 0.0116 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0103 0.0195 0.0000 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 0.2899 0.0219 0.4081 -0.0011 0.7069 -0.0019 -0.0028 -0.0049 -0.0157 0.0027 -0.0120 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0103 -0.0097 -0.0169 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 0.2899 0.0219 0.4081 -0.0011 -0.7069 0.0019 -0.0028 0.0049 0.0157 0.0027 -0.0120 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0103 -0.0097 0.0169 131. (0.04344) 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 -0.8640 0.0158 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0251 0.0145 ( 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 0.8611 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0800 0.0462 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 0.2882 -0.0083 0.4093 0.0202 0.7069 -0.0019 -0.0039 -0.0132 -0.0098 -0.0003 -0.0120 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 -0.0129 -0.0169 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 -0.8662 -0.0052 0.0012 0.0213 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0162 0.0116 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0218 -0.0032 0.0000 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 0.2882 -0.0083 0.4093 0.0202 -0.7069 0.0019 -0.0039 0.0132 0.0098 -0.0003 -0.0120 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 -0.0129 0.0169 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 0.2879 -0.0053 -0.8146 0.0149 0.0000 0.0000 0.0158 0.0000 0.0000 0.0196 0.0145 ( 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 -0.2870 0.0004 0.0000 0.8118 -0.0012 0.0000 0.0000 0.0000 0.0502 0.0000 0.0000 0.0622 0.0462 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 0.2884 -0.0083 -0.8168 -0.0085 0.0010 0.0185 0.0134 0.0033 -0.0042 0.0119 0.0091 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 0.0211 -0.0028 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 -0.8662 -0.0052 -0.0008 -0.0107 0.0010 0.0185 0.0029 -0.0051 0.0017 -0.0176 0.0091 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0218 0.0016 -0.0028 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 0.2881 -0.0083 0.4076 -0.0118 0.7079 0.0166 -0.0095 -0.0099 -0.0141 0.0034 -0.0057 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 -0.0081 -0.0196 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 0.2879 -0.0053 0.4074 -0.0075 -0.7054 0.0129 -0.0079 0.0137 0.0194 0.0028 -0.0145 ( 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 -0.2870 0.0004 0.0000 -0.4059 0.0006 0.0000 0.7031 -0.0010 -0.0251 0.0435 0.0615 0.0089 -0.0462 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 89.6 0.2 88.7 0.7 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 89.6 109.3 88.7 108.7 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 34.8 234.7 33.8 234.7 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 90.0 109.9 90.0 110.9 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 144.5 234.0 144.0 232.6 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 35.5 234.0 36.0 232.6 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 144.5 235.4 144.0 236.9 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 90.0 359.5 90.0 358.5 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 35.5 235.4 36.0 236.9 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 90.4 109.3 91.3 108.7 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 90.4 0.2 91.3 0.8 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 145.2 234.8 146.2 234.8 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 /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 /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 /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 /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 /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 /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 /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 17. CR ( 1) C 1 /120. RY*( 7) P 17 0.81 10.49 0.082 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 18. CR ( 1) C 5 /121. RY*( 8) P 17 1.21 10.49 0.101 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 19. CR ( 1) C 9 /122. RY*( 9) P 17 1.08 10.49 0.095 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 20. CR ( 1) C 13 /120. RY*( 7) P 17 0.81 10.49 0.082 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 131(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69147 135(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69147 139(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78614 135(g),139(g),131(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 1.98030 -0.78612 127(g),135(g),139(g),124(v) 133(v),137(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69147 127(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69147 131(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69147 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78616 127(g),131(g),139(g),125(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 -0.78614 135(g),127(g),131(g),126(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25524 120(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25524 121(v),58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25525 122(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25524 120(v),102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49160 22. CR ( 2) P 17 1.99865 -7.46629 135(g),127(g),139(g),131(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96018 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 0.65358 28. RY*( 3) C 1 0.00094 0.65367 29. RY*( 4) C 1 0.00016 0.83841 30. RY*( 5) C 1 0.00003 2.08006 31. RY*( 6) C 1 0.00002 1.92926 32. RY*( 7) C 1 0.00001 1.87039 33. RY*( 8) C 1 0.00000 3.56220 34. RY*( 9) C 1 0.00000 2.20563 35. RY*( 10) C 1 0.00000 2.04483 36. RY*( 1) H 2 0.00059 0.56857 37. RY*( 2) H 2 0.00005 2.12054 38. RY*( 3) H 2 0.00006 2.08265 39. RY*( 4) H 2 0.00000 2.81565 40. RY*( 1) H 3 0.00059 0.56859 41. RY*( 2) H 3 0.00005 2.12024 42. RY*( 3) H 3 0.00006 2.08294 43. RY*( 4) H 3 0.00000 2.81565 44. RY*( 1) H 4 0.00059 0.56858 45. RY*( 2) H 4 0.00006 2.10746 46. RY*( 3) H 4 0.00006 2.09573 47. RY*( 4) H 4 0.00000 2.81565 48. RY*( 1) C 5 0.00114 0.96566 49. RY*( 2) C 5 0.00094 0.65359 50. RY*( 3) C 5 0.00094 0.65367 51. RY*( 4) C 5 0.00016 0.83841 52. RY*( 5) C 5 0.00003 2.13131 53. RY*( 6) C 5 0.00001 1.87785 54. RY*( 7) C 5 0.00001 1.87787 55. RY*( 8) C 5 0.00000 2.05746 56. RY*( 9) C 5 0.00000 3.62098 57. RY*( 10) C 5 0.00000 2.12692 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 2.14040 61. RY*( 4) H 6 0.00000 2.81565 62. RY*( 1) H 7 0.00059 0.56857 63. RY*( 2) H 7 0.00007 2.06280 64. RY*( 3) H 7 0.00005 2.14041 65. RY*( 4) H 7 0.00000 2.81565 66. RY*( 1) H 8 0.00059 0.56857 67. RY*( 2) H 8 0.00007 2.06280 68. RY*( 3) H 8 0.00005 2.14041 69. RY*( 4) H 8 0.00000 2.81565 70. RY*( 1) C 9 0.00114 0.96567 71. RY*( 2) C 9 0.00094 0.65366 72. RY*( 3) C 9 0.00094 0.65359 73. RY*( 4) C 9 0.00016 0.83841 74. RY*( 5) C 9 0.00003 2.13143 75. RY*( 6) C 9 0.00001 1.87791 76. RY*( 7) C 9 0.00001 1.76430 77. RY*( 8) C 9 0.00000 3.58787 78. RY*( 9) C 9 0.00000 2.05745 79. RY*( 10) C 9 0.00000 2.27334 80. RY*( 1) H 10 0.00059 0.56860 81. RY*( 2) H 10 0.00007 2.06277 82. RY*( 3) H 10 0.00005 2.14039 83. RY*( 4) H 10 0.00000 2.81565 84. RY*( 1) H 11 0.00059 0.56857 85. RY*( 2) H 11 0.00007 2.06277 86. RY*( 3) H 11 0.00005 2.14040 87. RY*( 4) H 11 0.00000 2.81564 88. RY*( 1) H 12 0.00059 0.56860 89. RY*( 2) H 12 0.00007 2.06277 90. RY*( 3) H 12 0.00005 2.14039 91. RY*( 4) H 12 0.00000 2.81565 92. RY*( 1) C 13 0.00114 0.96566 93. RY*( 2) C 13 0.00094 0.65357 94. RY*( 3) C 13 0.00094 0.65367 95. RY*( 4) C 13 0.00016 0.83841 96. RY*( 5) C 13 0.00003 2.08005 97. RY*( 6) C 13 0.00002 1.92927 98. RY*( 7) C 13 0.00001 1.87034 99. RY*( 8) C 13 0.00000 3.56220 100. RY*( 9) C 13 0.00000 2.20561 101. RY*( 10) C 13 0.00000 2.04488 102. RY*( 1) H 14 0.00059 0.56859 103. RY*( 2) H 14 0.00005 2.12024 104. RY*( 3) H 14 0.00006 2.08295 105. RY*( 4) H 14 0.00000 2.81565 106. RY*( 1) H 15 0.00059 0.56857 107. RY*( 2) H 15 0.00005 2.12054 108. RY*( 3) H 15 0.00006 2.08265 109. RY*( 4) H 15 0.00000 2.81566 110. RY*( 1) H 16 0.00059 0.56858 111. RY*( 2) H 16 0.00006 2.10747 112. RY*( 3) H 16 0.00006 2.09572 113. RY*( 4) H 16 0.00000 2.81565 114. RY*( 1) P 17 0.00546 0.85501 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 0.65131 118. RY*( 5) P 17 0.00448 0.65131 119. RY*( 6) P 17 0.00204 0.50087 120. RY*( 7) P 17 0.00048 0.22991 121. RY*( 8) P 17 0.00048 0.22990 122. RY*( 9) P 17 0.00048 0.22992 123. RY*( 10) P 17 0.00000 3.25257 124. BD*( 1) C 1 - H 2 0.00439 0.27762 125. BD*( 1) C 1 - H 3 0.00439 0.27760 126. BD*( 1) C 1 - H 4 0.00439 0.27761 127. BD*( 1) C 1 - P 17 0.04345 0.03230 128. BD*( 1) C 5 - H 6 0.00439 0.27760 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 0.04344 0.03229 132. BD*( 1) C 9 - H 10 0.00439 0.27760 133. BD*( 1) C 9 - H 11 0.00439 0.27760 134. BD*( 1) C 9 - H 12 0.00439 0.27760 135. BD*( 1) C 9 - P 17 0.04345 0.03231 136. BD*( 1) C 13 - H 14 0.00439 0.27760 137. BD*( 1) C 13 - H 15 0.00439 0.27762 138. BD*( 1) C 13 - H 16 0.00439 0.27761 139. BD*( 1) C 13 - P 17 0.04345 0.03230 ------------------------------- Total Lewis 49.72319 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-272|SP|RB3LYP|6-31G(d,p)|C4H12P1(1+)|KL1111 |15-Dec-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity in tegral=grid=ultrafine scf=conver=9 nosymm||PMe4+ ENERGY||1,1|C,0,-0.34 5365,0.479196,1.483063|H,0,0.747887,0.483709,1.490654|H,0,-0.70582,1.5 11332,1.490555|H,0,-0.705656,-0.030354,2.380746|C,0,-2.767115,-0.37700 9,-0.000002|H,0,-3.139612,0.65087,0.000016|H,0,-3.139816,-0.890861,-0. 890135|H,0,-3.139818,-0.890894,0.890111|C,0,-0.345376,-2.08964,0.00000 2|H,0,-0.705735,-2.612231,-0.890124|H,0,0.747883,-2.098478,-0.000003|H ,0,-0.705727,-2.612227,0.890134|C,0,-0.345361,0.479194,-1.483063|H,0,- 0.705948,1.511283,-1.490637|H,0,0.747891,0.483847,-1.490571|H,0,-0.705 519,-0.03045,-2.380746|P,0,-0.950724,-0.377127,0.||Version=EM64W-G09Re vD.01|HF=-500.8270117|RMSD=6.455e-010|Dipole=0.0000754,-0.0000491,-0.0 000001|Quadrupole=1.9822246,-0.7370087,-1.2452158,1.2801566,0.0000004, -0.0000011|PG=C01 [X(C4H12P1)]||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 16:36:12 2014.