Entering Link 1 = C:\G09W\l1.exe PID= 1200. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Dec-2012 ****************************************** %chk=H:\New folder\part 2\NBO\PCH34_nbo.chk ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; --------------------- P(CH3)4+ optimisation --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.14632 0.3325 -1.77962 H 0.28767 -0.4931 -2.34995 H -1.19937 0.4396 -2.05327 H 0.38264 1.2558 -2.03032 C -0.8847 -1.5342 0.40399 H -0.45627 -2.37034 -0.15513 H -0.80147 -1.74106 1.4742 H -1.94133 -1.43479 0.14155 C -0.7225 1.37961 0.93492 H -0.63845 1.18716 2.00782 H -0.19563 2.30759 0.69697 H -1.77836 1.49299 0.67505 C 1.75334 -0.17789 0.44057 H 2.29332 0.74181 0.20012 H 1.85024 -0.37819 1.51094 H 2.19554 -1.00689 -0.11837 P 0.00017 -0.00005 0.00008 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146315 0.332499 -1.779616 2 1 0 0.287671 -0.493100 -2.349946 3 1 0 -1.199368 0.439598 -2.053272 4 1 0 0.382644 1.255800 -2.030323 5 6 0 -0.884696 -1.534198 0.403986 6 1 0 -0.456271 -2.370340 -0.155127 7 1 0 -0.801472 -1.741060 1.474197 8 1 0 -1.941330 -1.434787 0.141554 9 6 0 -0.722505 1.379608 0.934920 10 1 0 -0.638447 1.187156 2.007821 11 1 0 -0.195631 2.307594 0.696974 12 1 0 -1.778358 1.492988 0.675046 13 6 0 1.753342 -0.177886 0.440575 14 1 0 2.293320 0.741807 0.200124 15 1 0 1.850243 -0.378188 1.510944 16 1 0 2.195542 -1.006887 -0.118366 17 15 0 0.000166 -0.000048 0.000079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093267 0.000000 3 H 1.093288 1.780232 0.000000 4 H 1.093223 1.780401 1.780302 0.000000 5 C 2.966122 3.168985 3.167493 3.913579 0.000000 6 H 3.168655 2.982400 3.471441 4.167617 1.093292 7 H 3.913588 4.167457 4.166129 4.760772 1.093192 8 H 3.168008 3.473153 2.980116 4.166193 1.093266 9 C 2.965997 3.913800 3.168645 3.166914 2.966220 10 H 3.913734 4.761416 4.167248 4.165807 3.168390 11 H 3.168112 4.166676 3.472860 2.979736 3.914080 12 H 3.167912 4.166964 2.981372 3.470621 3.167958 13 C 2.966216 3.167737 3.913957 3.168533 2.966507 14 H 3.168394 3.471380 4.167493 2.981571 3.914274 15 H 3.913962 4.166689 4.761569 4.167053 3.168849 16 H 3.168280 2.980587 4.166725 3.473028 3.168402 17 P 1.816414 2.418341 2.418352 2.417845 1.816518 6 7 8 9 10 6 H 0.000000 7 H 1.780408 0.000000 8 H 1.780079 1.780173 0.000000 9 C 3.914230 3.167905 3.167931 0.000000 10 H 4.167411 2.980903 3.472038 1.093262 0.000000 11 H 4.762046 4.166860 4.166699 1.093331 1.780390 12 H 4.166822 3.471601 2.980443 1.093259 1.780231 13 C 3.169244 3.168432 3.914054 2.966477 3.168636 14 H 4.167963 4.167208 4.761644 3.168898 3.472947 15 H 3.473394 2.981670 4.167452 3.168703 2.981739 16 H 2.982025 3.472370 4.167058 3.914047 4.167252 17 P 2.418824 2.418009 2.418244 1.816488 2.418327 11 12 13 14 15 11 H 0.000000 12 H 1.780194 0.000000 13 C 3.168888 3.914039 0.000000 14 H 2.982185 4.167540 1.093265 0.000000 15 H 3.472978 4.167346 1.093252 1.780156 0.000000 16 H 4.167526 4.761382 1.093251 1.780148 1.780209 17 P 2.418514 2.418240 1.816394 2.418454 2.418364 16 17 16 H 0.000000 17 P 2.418145 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146318 -0.332497 1.779616 2 1 0 0.287675 0.493098 2.349946 3 1 0 -1.199371 -0.439589 2.053272 4 1 0 0.382635 -1.255803 2.030323 5 6 0 -0.884684 1.534205 -0.403986 6 1 0 -0.456253 2.370344 0.155127 7 1 0 -0.801458 1.741066 -1.474197 8 1 0 -1.941319 1.434802 -0.141554 9 6 0 -0.722515 -1.379603 -0.934920 10 1 0 -0.638456 -1.187151 -2.007821 11 1 0 -0.195649 -2.307593 -0.696974 12 1 0 -1.778370 -1.492974 -0.675046 13 6 0 1.753344 0.177873 -0.440575 14 1 0 2.293314 -0.741825 -0.200124 15 1 0 1.850245 0.378174 -1.510944 16 1 0 2.195550 1.006870 0.118366 17 15 0 0.000166 0.000048 -0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3092233 3.3088185 3.3084900 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6753992726 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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) = -500.827011536 A.U. after 11 cycles Convg = 0.2886D-08 -V/T = 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37612 -10.37611 -10.37610 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99274 Alpha occ. eigenvalues -- -0.89088 -0.89085 -0.89084 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63374 -0.60228 -0.60226 -0.57880 Alpha occ. eigenvalues -- -0.57877 -0.57876 -0.53931 -0.53928 -0.53923 Alpha virt. eigenvalues -- -0.11009 -0.11004 -0.10999 -0.10153 -0.05103 Alpha virt. eigenvalues -- -0.04129 -0.04123 -0.03825 -0.03824 -0.03822 Alpha virt. eigenvalues -- 0.00636 0.00637 0.00638 0.02555 0.02557 Alpha virt. eigenvalues -- 0.02561 0.19720 0.19723 0.19728 0.24759 Alpha virt. eigenvalues -- 0.24760 0.29677 0.43573 0.43577 0.43583 Alpha virt. eigenvalues -- 0.46732 0.46737 0.46740 0.47401 0.56966 Alpha virt. eigenvalues -- 0.56969 0.57677 0.57685 0.57697 0.68543 Alpha virt. eigenvalues -- 0.68549 0.68552 0.69737 0.69739 0.69743 Alpha virt. eigenvalues -- 0.71109 0.71614 0.71616 0.71622 0.74109 Alpha virt. eigenvalues -- 0.74114 0.81612 0.81616 0.81621 1.09554 Alpha virt. eigenvalues -- 1.09568 1.09588 1.22823 1.22826 1.22827 Alpha virt. eigenvalues -- 1.23841 1.30721 1.30726 1.50561 1.50573 Alpha virt. eigenvalues -- 1.50596 1.75108 1.85229 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87430 1.87433 1.88003 1.88007 Alpha virt. eigenvalues -- 1.88010 1.93271 1.93275 1.93279 1.96531 Alpha virt. eigenvalues -- 1.96535 1.96545 2.14678 2.14686 2.14696 Alpha virt. eigenvalues -- 2.19109 2.19110 2.19120 2.19415 2.19417 Alpha virt. eigenvalues -- 2.41961 2.47495 2.47506 2.47513 2.61141 Alpha virt. eigenvalues -- 2.61144 2.65367 2.65371 2.65381 2.67387 Alpha virt. eigenvalues -- 2.67393 2.67398 2.95837 3.00659 3.00665 Alpha virt. eigenvalues -- 3.00670 3.22462 3.22463 3.22467 3.24336 Alpha virt. eigenvalues -- 3.24340 3.25157 3.25162 3.25166 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27337 4.27342 4.27350 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34284 -10.37612 -10.37612 -10.37611 -10.37610 1 1 C 1S 0.00000 -0.01178 -0.06479 -0.12475 0.98286 2 2S 0.00007 -0.00056 -0.00311 -0.00615 0.04973 3 2PX 0.00001 0.00004 -0.00003 0.00001 0.00003 4 2PY 0.00002 0.00003 0.00001 -0.00004 0.00007 5 2PZ -0.00009 0.00002 0.00005 0.00007 -0.00040 6 3S 0.00069 -0.00004 -0.00008 0.00097 -0.01652 7 3PX -0.00001 -0.00017 0.00003 -0.00014 -0.00018 8 3PY -0.00001 -0.00016 -0.00027 -0.00001 -0.00040 9 3PZ 0.00007 0.00015 0.00092 0.00077 0.00218 10 4XX 0.00002 0.00012 0.00060 0.00114 -0.00880 11 4YY 0.00002 0.00012 0.00061 0.00113 -0.00881 12 4ZZ -0.00017 0.00008 0.00053 0.00111 -0.00919 13 4XY 0.00000 0.00001 -0.00001 0.00000 -0.00001 14 4XZ 0.00002 -0.00004 0.00003 -0.00002 0.00004 15 4YZ 0.00004 -0.00003 -0.00001 0.00004 0.00009 16 2 H 1S -0.00007 -0.00002 0.00004 0.00006 -0.00009 17 2S -0.00033 0.00046 -0.00039 -0.00081 0.00174 18 3PX 0.00001 0.00001 -0.00002 0.00001 0.00010 19 3PY 0.00002 -0.00001 0.00001 -0.00002 0.00019 20 3PZ 0.00003 -0.00007 0.00000 0.00004 0.00008 21 3 H 1S -0.00007 0.00004 0.00003 0.00006 -0.00009 22 2S -0.00033 -0.00058 -0.00018 -0.00080 0.00174 23 3PX -0.00003 -0.00003 0.00001 0.00000 -0.00023 24 3PY -0.00001 0.00001 0.00002 -0.00003 -0.00002 25 3PZ 0.00002 0.00006 -0.00002 0.00004 0.00002 26 4 H 1S -0.00007 0.00001 0.00007 0.00003 -0.00009 27 2S -0.00033 -0.00017 -0.00090 -0.00013 0.00178 28 3PX 0.00001 0.00003 0.00000 -0.00001 0.00012 29 3PY -0.00003 0.00001 -0.00003 0.00004 -0.00020 30 3PZ 0.00002 0.00002 0.00006 -0.00004 0.00001 31 5 C 1S 0.00000 -0.02241 -0.13451 0.97679 0.11488 32 2S 0.00007 -0.00110 -0.00662 0.04940 0.00596 33 2PX 0.00004 0.00003 -0.00006 0.00020 0.00002 34 2PY -0.00007 0.00004 0.00007 -0.00035 -0.00003 35 2PZ 0.00002 0.00001 0.00001 0.00010 -0.00003 36 3S 0.00069 0.00013 0.00101 -0.01625 -0.00294 37 3PX -0.00003 -0.00025 -0.00036 -0.00099 -0.00063 38 3PY 0.00006 0.00004 0.00074 0.00173 0.00103 39 3PZ -0.00002 -0.00010 -0.00031 -0.00049 -0.00012 40 4XX -0.00002 0.00024 0.00120 -0.00884 -0.00103 41 4YY -0.00012 0.00016 0.00120 -0.00903 -0.00110 42 4ZZ 0.00001 0.00021 0.00124 -0.00876 -0.00103 43 4XY 0.00010 -0.00002 0.00004 0.00019 0.00005 44 4XZ -0.00003 0.00001 0.00000 -0.00004 -0.00003 45 4YZ 0.00004 0.00000 -0.00001 0.00008 0.00006 46 6 H 1S -0.00007 -0.00002 0.00005 -0.00010 0.00004 47 2S -0.00033 0.00044 -0.00055 0.00185 -0.00035 48 3PX 0.00000 0.00003 -0.00003 0.00012 0.00002 49 3PY 0.00004 -0.00007 -0.00001 0.00014 0.00007 50 3PZ 0.00001 -0.00001 0.00000 0.00014 0.00000 51 7 H 1S -0.00007 0.00001 0.00008 -0.00009 0.00000 52 2S -0.00033 -0.00019 -0.00102 0.00169 0.00035 53 3PX -0.00001 0.00002 -0.00003 0.00004 0.00002 54 3PY 0.00002 0.00003 0.00005 0.00002 -0.00004 55 3PZ -0.00003 0.00000 -0.00002 -0.00023 -0.00001 56 8 H 1S -0.00007 0.00004 0.00004 -0.00010 0.00004 57 2S -0.00033 -0.00060 -0.00035 0.00185 -0.00035 58 3PX -0.00004 -0.00004 0.00004 -0.00020 -0.00007 59 3PY 0.00001 0.00005 0.00000 -0.00007 0.00001 60 3PZ 0.00000 0.00001 0.00001 0.00007 -0.00001 61 9 C 1S 0.00000 0.82295 0.54571 0.08737 0.05696 62 2S 0.00007 0.04153 0.02768 0.00455 0.00304 63 2PX 0.00004 0.00016 0.00005 0.00003 0.00001 64 2PY 0.00007 0.00027 0.00017 -0.00001 0.00002 65 2PZ 0.00005 0.00017 0.00013 0.00003 -0.00003 66 3S 0.00069 -0.01309 -0.00963 -0.00234 -0.00204 67 3PX -0.00003 -0.00054 -0.00052 -0.00049 -0.00049 68 3PY -0.00005 -0.00087 -0.00129 -0.00066 -0.00093 69 3PZ -0.00004 -0.00056 -0.00092 -0.00061 -0.00045 70 4XX -0.00001 -0.00741 -0.00494 -0.00076 -0.00050 71 4YY -0.00009 -0.00755 -0.00502 -0.00087 -0.00053 72 4ZZ -0.00003 -0.00747 -0.00493 -0.00077 -0.00055 73 4XY -0.00007 -0.00008 -0.00012 -0.00003 -0.00003 74 4XZ -0.00005 -0.00006 -0.00007 -0.00001 -0.00004 75 4YZ -0.00009 -0.00013 -0.00010 -0.00005 -0.00007 76 10 H 1S -0.00007 -0.00011 -0.00002 0.00004 0.00001 77 2S -0.00033 0.00184 0.00062 -0.00045 0.00021 78 3PX 0.00000 0.00005 -0.00001 0.00001 0.00002 79 3PY -0.00001 0.00007 0.00004 -0.00003 0.00003 80 3PZ -0.00004 -0.00015 -0.00015 -0.00007 0.00001 81 11 H 1S -0.00007 -0.00011 -0.00002 0.00000 0.00005 82 2S -0.00033 0.00184 0.00057 0.00038 -0.00045 83 3PX 0.00001 0.00012 0.00006 0.00002 0.00002 84 3PY -0.00004 -0.00011 -0.00014 0.00003 -0.00005 85 3PZ 0.00000 0.00006 0.00005 0.00003 -0.00002 86 12 H 1S -0.00007 -0.00009 -0.00006 0.00003 0.00005 87 2S -0.00033 0.00143 0.00129 -0.00029 -0.00049 88 3PX -0.00003 -0.00019 -0.00009 -0.00004 -0.00006 89 3PY -0.00002 -0.00001 0.00004 -0.00004 -0.00002 90 3PZ 0.00000 0.00006 0.00007 0.00002 -0.00002 91 13 C 1S 0.00000 -0.55497 0.81599 0.09274 0.05895 92 2S 0.00007 -0.02796 0.04131 0.00482 0.00314 93 2PX -0.00009 0.00024 -0.00032 -0.00001 -0.00001 94 2PY -0.00001 0.00005 -0.00001 -0.00004 0.00000 95 2PZ 0.00002 -0.00004 0.00010 0.00003 -0.00004 96 3S 0.00069 0.00846 -0.01386 -0.00242 -0.00207 97 3PX 0.00007 -0.00044 0.00190 0.00095 0.00114 98 3PY 0.00001 -0.00015 0.00010 0.00024 0.00010 99 3PZ -0.00002 0.00002 -0.00054 -0.00033 -0.00013 100 4XX -0.00017 0.00513 -0.00763 -0.00093 -0.00060 101 4YY 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3S 1.21063 127 3PX 0.79623 128 3PY 0.79623 129 3PZ 0.79626 130 4S 0.14946 131 4PX 0.13209 132 4PY 0.13207 133 4PZ 0.13207 134 5XX 0.02121 135 5YY 0.01687 136 5ZZ 0.02317 137 5XY 0.04340 138 5XZ 0.03079 139 5YZ 0.03942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135649 0.377534 0.377520 0.377526 -0.032280 -0.001789 2 H 0.377534 0.484048 -0.016364 -0.016345 -0.001788 0.000783 3 H 0.377520 -0.016364 0.484062 -0.016358 -0.001799 -0.000138 4 H 0.377526 -0.016345 -0.016358 0.484107 0.001670 0.000006 5 C -0.032280 -0.001788 -0.001799 0.001670 5.135687 0.377538 6 H -0.001789 0.000783 -0.000138 0.000006 0.377538 0.483993 7 H 0.001670 0.000005 0.000006 -0.000029 0.377523 -0.016341 8 H -0.001798 -0.000137 0.000787 0.000006 0.377510 -0.016377 9 C -0.032267 0.001669 -0.001793 -0.001800 -0.032253 0.001666 10 H 0.001669 -0.000029 0.000006 0.000006 -0.001793 0.000006 11 H -0.001796 0.000006 -0.000137 0.000788 0.001667 -0.000029 12 H -0.001795 0.000006 0.000784 -0.000138 -0.001797 0.000006 13 C -0.032261 -0.001798 0.001668 -0.001793 -0.032250 -0.001791 14 H -0.001795 -0.000138 0.000006 0.000784 0.001667 0.000006 15 H 0.001668 0.000006 -0.000029 0.000005 -0.001793 -0.000137 16 H -0.001796 0.000787 0.000006 -0.000137 -0.001796 0.000784 17 P 0.345254 -0.021449 -0.021426 -0.021470 0.345263 -0.021427 7 8 9 10 11 12 1 C 0.001670 -0.001798 -0.032267 0.001669 -0.001796 -0.001795 2 H 0.000005 -0.000137 0.001669 -0.000029 0.000006 0.000006 3 H 0.000006 0.000787 -0.001793 0.000006 -0.000137 0.000784 4 H -0.000029 0.000006 -0.001800 0.000006 0.000788 -0.000138 5 C 0.377523 0.377510 -0.032253 -0.001793 0.001667 -0.001797 6 H -0.016341 -0.016377 0.001666 0.000006 -0.000029 0.000006 7 H 0.484094 -0.016366 -0.001795 0.000786 0.000006 -0.000137 8 H -0.016366 0.484093 -0.001798 -0.000137 0.000006 0.000786 9 C -0.001795 -0.001798 5.135732 0.377524 0.377519 0.377510 10 H 0.000786 -0.000137 0.377524 0.484055 -0.016348 -0.016362 11 H 0.000006 0.000006 0.377519 -0.016348 0.484043 -0.016370 12 H -0.000137 0.000786 0.377510 -0.016362 -0.016370 0.484067 13 C -0.001793 0.001667 -0.032252 -0.001793 -0.001792 0.001668 14 H 0.000006 -0.000029 -0.001793 -0.000137 0.000783 0.000006 15 H 0.000784 0.000006 -0.001792 0.000784 -0.000137 0.000006 16 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 17 P -0.021467 -0.021424 0.345256 -0.021454 -0.021434 -0.021428 13 14 15 16 17 1 C -0.032261 -0.001795 0.001668 -0.001796 0.345254 2 H -0.001798 -0.000138 0.000006 0.000787 -0.021449 3 H 0.001668 0.000006 -0.000029 0.000006 -0.021426 4 H -0.001793 0.000784 0.000005 -0.000137 -0.021470 5 C -0.032250 0.001667 -0.001793 -0.001796 0.345263 6 H -0.001791 0.000006 -0.000137 0.000784 -0.021427 7 H -0.001793 0.000006 0.000784 -0.000137 -0.021467 8 H 0.001667 -0.000029 0.000006 0.000006 -0.021424 9 C -0.032252 -0.001793 -0.001792 0.001668 0.345256 10 H -0.001793 -0.000137 0.000784 0.000006 -0.021454 11 H -0.001792 0.000783 -0.000137 0.000006 -0.021434 12 H 0.001668 0.000006 0.000006 -0.000029 -0.021428 13 C 5.135687 0.377513 0.377533 0.377516 0.345265 14 H 0.377513 0.484038 -0.016365 -0.016368 -0.021421 15 H 0.377533 -0.016365 0.484034 -0.016357 -0.021449 16 H 0.377516 -0.016368 -0.016357 0.484057 -0.021435 17 P 0.345265 -0.021421 -0.021449 -0.021435 13.150911 Mulliken atomic charges: 1 1 C -0.510914 2 H 0.193205 3 H 0.193201 4 H 0.193171 5 C -0.510975 6 H 0.193243 7 H 0.193186 8 H 0.193201 9 C -0.511000 10 H 0.193213 11 H 0.193220 12 H 0.193218 13 C -0.510994 14 H 0.193238 15 H 0.193233 16 H 0.193221 17 P 0.725333 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068662 5 C 0.068656 9 C 0.068651 13 C 0.068698 17 P 0.725333 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 603.1300 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0000 Z= -0.0004 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2616 YY= -31.2638 ZZ= -31.2674 XY= -0.0002 XZ= -0.0013 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0027 YY= 0.0005 ZZ= -0.0032 XY= -0.0002 XZ= -0.0013 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8644 YYY= 0.4073 ZZZ= 1.9996 XYY= -1.4717 XXY= 0.4415 XXZ= -0.9120 XZZ= -0.3871 YZZ= -0.8454 YYZ= -1.0911 XYZ= -0.1877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.4627 YYYY= -236.2240 ZZZZ= -232.1116 XXXY= 1.0176 XXXZ= -4.2822 YYYX= -3.1378 YYYZ= 2.2737 ZZZX= -0.8023 ZZZY= -2.0946 XXYY= -79.0710 XXZZ= -83.1738 YYZZ= -80.3569 XXYZ= -0.1526 YYXZ= 5.0661 ZZXY= 2.1169 N-N= 2.626753992726D+02 E-N=-1.693568125838D+03 KE= 4.978544614997D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342840 106.043707 2 O -10.376124 15.881652 3 O -10.376121 15.881917 4 O -10.376109 15.881858 5 O -10.376096 15.881941 6 O -6.808257 15.682456 7 O -4.969800 14.704869 8 O -4.969799 14.704871 9 O -4.969798 14.704874 10 O -0.992736 1.499345 11 O -0.890881 1.374158 12 O -0.890852 1.374167 13 O -0.890843 1.374182 14 O -0.732998 1.627767 15 O -0.633764 1.029683 16 O -0.633748 1.029650 17 O -0.633742 1.029741 18 O -0.602284 0.965689 19 O -0.602264 0.965654 20 O -0.578799 1.048171 21 O -0.578775 1.048157 22 O -0.578760 1.048134 23 O -0.539314 1.381491 24 O -0.539280 1.381489 25 O -0.539228 1.381607 26 V -0.110094 1.504336 27 V -0.110044 1.504290 28 V -0.109988 1.504214 29 V -0.101532 0.892993 30 V -0.051030 2.726311 31 V -0.041285 0.829321 32 V -0.041226 0.829376 33 V -0.038250 0.862968 34 V -0.038240 0.862883 35 V -0.038223 0.862903 36 V 0.006359 1.143642 37 V 0.006373 1.143528 38 V 0.006385 1.143503 39 V 0.025554 1.012179 40 V 0.025574 1.012171 41 V 0.025610 1.012157 42 V 0.197202 1.952048 43 V 0.197232 1.951998 44 V 0.197278 1.951928 45 V 0.247588 1.735000 46 V 0.247598 1.735004 47 V 0.296772 1.650569 48 V 0.435731 1.925046 49 V 0.435773 1.925026 50 V 0.435834 1.925284 51 V 0.467324 1.878373 52 V 0.467366 1.878289 53 V 0.467403 1.878528 54 V 0.474013 1.859416 55 V 0.569658 1.890922 56 V 0.569692 1.890976 57 V 0.576766 1.779393 58 V 0.576849 1.779496 59 V 0.576974 1.779588 60 V 0.685432 2.264644 61 V 0.685493 2.265241 62 V 0.685520 2.265331 63 V 0.697369 2.477595 64 V 0.697394 2.477513 65 V 0.697426 2.477503 66 V 0.711087 2.552102 67 V 0.716138 2.658185 68 V 0.716160 2.657770 69 V 0.716219 2.657552 70 V 0.741088 2.422225 71 V 0.741135 2.422241 72 V 0.816124 2.752675 73 V 0.816160 2.752516 74 V 0.816211 2.752687 75 V 1.095538 2.254501 76 V 1.095682 2.254721 77 V 1.095878 2.254923 78 V 1.228234 2.454532 79 V 1.228257 2.454560 80 V 1.228265 2.454559 81 V 1.238412 2.314780 82 V 1.307209 2.553989 83 V 1.307264 2.554095 84 V 1.505613 2.729146 85 V 1.505727 2.729278 86 V 1.505959 2.729531 87 V 1.751082 3.728124 88 V 1.852288 2.841574 89 V 1.852313 2.841560 90 V 1.852319 2.841507 91 V 1.853287 2.835625 92 V 1.874301 3.113361 93 V 1.874331 3.113417 94 V 1.880033 3.197130 95 V 1.880073 3.197181 96 V 1.880097 3.197214 97 V 1.932711 3.277129 98 V 1.932748 3.277273 99 V 1.932790 3.277271 100 V 1.965308 3.591412 101 V 1.965352 3.591626 102 V 1.965454 3.591706 103 V 2.146784 3.208571 104 V 2.146859 3.208699 105 V 2.146962 3.208870 106 V 2.191086 3.327908 107 V 2.191102 3.328010 108 V 2.191200 3.328257 109 V 2.194147 3.379275 110 V 2.194175 3.379290 111 V 2.419608 3.507123 112 V 2.474953 3.540285 113 V 2.475061 3.540404 114 V 2.475132 3.540525 115 V 2.611405 3.783979 116 V 2.611441 3.784060 117 V 2.653669 3.780601 118 V 2.653713 3.780648 119 V 2.653808 3.780759 120 V 2.673868 3.825335 121 V 2.673933 3.825454 122 V 2.673982 3.825509 123 V 2.958370 5.191574 124 V 3.006589 4.925874 125 V 3.006655 4.926017 126 V 3.006699 4.925926 127 V 3.224618 5.073423 128 V 3.224635 5.073401 129 V 3.224668 5.073536 130 V 3.243358 5.076222 131 V 3.243401 5.076379 132 V 3.251568 5.055361 133 V 3.251624 5.055449 134 V 3.251661 5.055528 135 V 3.349728 10.516428 136 V 4.262504 9.986705 137 V 4.273370 10.005010 138 V 4.273418 10.005084 139 V 4.273498 10.005231 Total kinetic energy from orbitals= 4.978544614997D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: P(CH3)4+ optimisation Storage needed: 58986 in NPA, 78009 in NBO ( 33552817 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25524 2 C 1 S Val( 2S) 1.20596 -0.52897 3 C 1 S Ryd( 3S) 0.00142 1.00827 4 C 1 S Ryd( 4S) 0.00001 4.10827 5 C 1 px Val( 2p) 1.31681 -0.30267 6 C 1 px Ryd( 3p) 0.00088 0.50304 7 C 1 py Val( 2p) 1.31390 -0.30384 8 C 1 py Ryd( 3p) 0.00093 0.50191 9 C 1 pz Val( 2p) 1.21522 -0.34458 10 C 1 pz Ryd( 3p) 0.00257 0.46497 11 C 1 dxy Ryd( 3d) 0.00062 2.14195 12 C 1 dxz Ryd( 3d) 0.00013 1.86922 13 C 1 dyz Ryd( 3d) 0.00032 1.98252 14 C 1 dx2y2 Ryd( 3d) 0.00067 2.19719 15 C 1 dz2 Ryd( 3d) 0.00128 2.03678 16 H 2 S Val( 1S) 0.70116 -0.07621 17 H 2 S Ryd( 2S) 0.00056 0.49627 18 H 2 px Ryd( 2p) 0.00009 2.24956 19 H 2 py Ryd( 2p) 0.00020 2.53463 20 H 2 pz Ryd( 2p) 0.00019 2.31174 21 H 3 S Val( 1S) 0.70115 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49630 23 H 3 px Ryd( 2p) 0.00031 2.78779 24 H 3 py Ryd( 2p) 0.00005 2.14647 25 H 3 pz Ryd( 2p) 0.00012 2.16162 26 H 4 S Val( 1S) 0.70120 -0.07622 27 H 4 S Ryd( 2S) 0.00056 0.49632 28 H 4 px Ryd( 2p) 0.00011 2.30275 29 H 4 py Ryd( 2p) 0.00025 2.63895 30 H 4 pz Ryd( 2p) 0.00012 2.15441 31 C 5 S Cor( 1S) 1.99942 -10.25525 32 C 5 S Val( 2S) 1.20597 -0.52896 33 C 5 S Ryd( 3S) 0.00142 1.00828 34 C 5 S Ryd( 4S) 0.00001 4.10824 35 C 5 px Val( 2p) 1.29217 -0.31282 36 C 5 px Ryd( 3p) 0.00129 0.49376 37 C 5 py Val( 2p) 1.24153 -0.33373 38 C 5 py Ryd( 3p) 0.00214 0.47488 39 C 5 pz Val( 2p) 1.31221 -0.30454 40 C 5 pz Ryd( 3p) 0.00096 0.50127 41 C 5 dxy Ryd( 3d) 0.00084 1.96168 42 C 5 dxz Ryd( 3d) 0.00040 1.92146 43 C 5 dyz Ryd( 3d) 0.00042 2.00011 44 C 5 dx2y2 Ryd( 3d) 0.00052 2.08636 45 C 5 dz2 Ryd( 3d) 0.00085 2.25798 46 H 6 S Val( 1S) 0.70111 -0.07620 47 H 6 S Ryd( 2S) 0.00056 0.49621 48 H 6 px Ryd( 2p) 0.00010 2.23787 49 H 6 py Ryd( 2p) 0.00027 2.53843 50 H 6 pz Ryd( 2p) 0.00012 2.31948 51 H 7 S Val( 1S) 0.70120 -0.07619 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00006 2.13734 54 H 7 py Ryd( 2p) 0.00010 2.14849 55 H 7 pz Ryd( 2p) 0.00032 2.81035 56 H 8 S Val( 1S) 0.70116 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49632 58 H 8 px Ryd( 2p) 0.00033 2.79212 59 H 8 py Ryd( 2p) 0.00008 2.12550 60 H 8 pz Ryd( 2p) 0.00007 2.17836 61 C 9 S Cor( 1S) 1.99942 -10.25527 62 C 9 S Val( 2S) 1.20599 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00829 64 C 9 S Ryd( 4S) 0.00001 4.10823 65 C 9 px Val( 2p) 1.30062 -0.30936 66 C 9 px Ryd( 3p) 0.00115 0.49691 67 C 9 py Val( 2p) 1.25603 -0.32776 68 C 9 py Ryd( 3p) 0.00189 0.48028 69 C 9 pz Val( 2p) 1.28929 -0.31403 70 C 9 pz Ryd( 3p) 0.00134 0.49272 71 C 9 dxy Ryd( 3d) 0.00066 2.02781 72 C 9 dxz Ryd( 3d) 0.00045 1.89166 73 C 9 dyz Ryd( 3d) 0.00077 1.92029 74 C 9 dx2y2 Ryd( 3d) 0.00055 2.11225 75 C 9 dz2 Ryd( 3d) 0.00058 2.27537 76 H 10 S Val( 1S) 0.70116 -0.07622 77 H 10 S Ryd( 2S) 0.00056 0.49626 78 H 10 px Ryd( 2p) 0.00006 2.13968 79 H 10 py Ryd( 2p) 0.00008 2.14414 80 H 10 pz Ryd( 2p) 0.00034 2.81209 81 H 11 S Val( 1S) 0.70113 -0.07627 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00011 2.29479 84 H 11 py Ryd( 2p) 0.00030 2.63651 85 H 11 pz Ryd( 2p) 0.00007 2.16438 86 H 12 S Val( 1S) 0.70115 -0.07623 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00033 2.79197 89 H 12 py Ryd( 2p) 0.00008 2.13337 90 H 12 pz Ryd( 2p) 0.00007 2.17064 91 C 13 S Cor( 1S) 1.99942 -10.25526 92 C 13 S Val( 2S) 1.20596 -0.52899 93 C 13 S Ryd( 3S) 0.00142 1.00828 94 C 13 S Ryd( 4S) 0.00001 4.10825 95 C 13 px Val( 2p) 1.21823 -0.34335 96 C 13 px Ryd( 3p) 0.00252 0.46610 97 C 13 py Val( 2p) 1.31651 -0.30283 98 C 13 py Ryd( 3p) 0.00089 0.50285 99 C 13 pz Val( 2p) 1.31127 -0.30499 100 C 13 pz Ryd( 3p) 0.00098 0.50093 101 C 13 dxy Ryd( 3d) 0.00032 2.06240 102 C 13 dxz Ryd( 3d) 0.00028 1.83675 103 C 13 dyz Ryd( 3d) 0.00056 2.07905 104 C 13 dx2y2 Ryd( 3d) 0.00103 1.98999 105 C 13 dz2 Ryd( 3d) 0.00083 2.25935 106 H 14 S Val( 1S) 0.70112 -0.07621 107 H 14 S Ryd( 2S) 0.00056 0.49624 108 H 14 px Ryd( 2p) 0.00018 2.29229 109 H 14 py Ryd( 2p) 0.00024 2.63192 110 H 14 pz Ryd( 2p) 0.00006 2.17168 111 H 15 S Val( 1S) 0.70112 -0.07621 112 H 15 S Ryd( 2S) 0.00056 0.49624 113 H 15 px Ryd( 2p) 0.00010 2.12171 114 H 15 py Ryd( 2p) 0.00006 2.16381 115 H 15 pz Ryd( 2p) 0.00032 2.81040 116 H 16 S Val( 1S) 0.70114 -0.07623 117 H 16 S Ryd( 2S) 0.00056 0.49630 118 H 16 px Ryd( 2p) 0.00015 2.23504 119 H 16 py Ryd( 2p) 0.00021 2.54195 120 H 16 pz Ryd( 2p) 0.00012 2.31898 121 P 17 S Cor( 1S) 2.00000 -76.49169 122 P 17 S Cor( 2S) 1.99865 -7.46648 123 P 17 S Val( 3S) 1.03695 -0.56886 124 P 17 S Ryd( 4S) 0.00204 0.50118 125 P 17 S Ryd( 5S) 0.00000 3.25253 126 P 17 px Cor( 2p) 1.99983 -4.96018 127 P 17 px Val( 3p) 0.75040 -0.24739 128 P 17 px Ryd( 4p) 0.00056 0.22897 129 P 17 py Cor( 2p) 1.99983 -4.96018 130 P 17 py Val( 3p) 0.75045 -0.24745 131 P 17 py Ryd( 4p) 0.00056 0.22891 132 P 17 pz Cor( 2p) 1.99983 -4.96018 133 P 17 pz Val( 3p) 0.75043 -0.24746 134 P 17 pz Ryd( 4p) 0.00056 0.22892 135 P 17 dxy Ryd( 3d) 0.00864 0.78902 136 P 17 dxz Ryd( 3d) 0.00625 0.70989 137 P 17 dyz Ryd( 3d) 0.00788 0.76408 138 P 17 dx2y2 Ryd( 3d) 0.00931 0.81125 139 P 17 dz2 Ryd( 3d) 0.01088 0.86328 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 -1.06014 1.99942 5.05189 0.00883 7.06014 H 2 0.29780 0.00000 0.70116 0.00104 0.70220 H 3 0.29781 0.00000 0.70115 0.00104 0.70219 H 4 0.29775 0.00000 0.70120 0.00105 0.70225 C 5 -1.06012 1.99942 5.05187 0.00883 7.06012 H 6 0.29784 0.00000 0.70111 0.00104 0.70216 H 7 0.29776 0.00000 0.70120 0.00104 0.70224 H 8 0.29779 0.00000 0.70116 0.00104 0.70221 C 9 -1.06016 1.99942 5.05192 0.00883 7.06016 H 10 0.29780 0.00000 0.70116 0.00104 0.70220 H 11 0.29782 0.00000 0.70113 0.00104 0.70218 H 12 0.29780 0.00000 0.70115 0.00104 0.70220 C 13 -1.06022 1.99942 5.05197 0.00882 7.06022 H 14 0.29784 0.00000 0.70112 0.00104 0.70216 H 15 0.29783 0.00000 0.70112 0.00104 0.70217 H 16 0.29782 0.00000 0.70114 0.00104 0.70218 P 17 1.66697 9.99814 3.28823 0.04667 13.33303 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72321 0.27679 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 31.72741 ( 99.148% of 32) ================== ============================ Total Lewis 49.72321 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22648 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27679 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.3452 -0.0028 0.6567 -0.0059 0.4470 0.0210 0.0135 0.0054 0.0102 -0.0094 -0.0053 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0080 -0.0151 -0.0140 2. (1.98385) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.8358 -0.0005 0.0840 0.0039 -0.2113 -0.0216 -0.0025 0.0025 0.0007 -0.0183 0.0090 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0202 -0.0026 0.0083 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 -0.0071 0.0005 0.4206 -0.0030 -0.7321 -0.0022 0.1934 0.0217 -0.0166 0.0005 -0.0018 -0.0083 -0.0091 ( 35.22%) 0.5935* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0098 0.0181 -0.0079 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.0696 -0.0013 0.1583 -0.0029 -0.8466 0.0155 0.0007 -0.0040 -0.0090 -0.0007 0.0273 ( 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 -0.0694 0.0001 0.0000 -0.1576 0.0002 0.0000 0.8437 -0.0012 0.0024 -0.0126 -0.0287 -0.0022 0.0868 5. (1.98387) BD ( 1) C 5 - H 6 ( 64.79%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.3434 -0.0120 0.6588 0.0173 0.4453 -0.0063 0.0108 0.0114 0.0131 -0.0032 -0.0005 ( 35.21%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0065 -0.0186 -0.0099 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 0.0071 -0.0005 -0.0691 0.0112 -0.1593 -0.0187 0.8486 0.0028 0.0010 0.0063 0.0015 0.0001 -0.0197 ( 35.22%) 0.5935* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0000 0.0066 -0.0210 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 0.8362 0.0088 0.0841 -0.0193 -0.2097 0.0056 -0.0080 0.0098 0.0035 -0.0136 0.0086 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0216 0.0008 0.0043 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.4210 0.0077 0.7296 -0.0134 -0.1923 0.0035 0.0207 -0.0054 0.0094 0.0120 0.0124 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4193 -0.0006 0.0000 -0.7273 0.0010 0.0000 0.1915 -0.0003 0.0658 -0.0173 0.0300 0.0381 0.0393 9. (1.98386) 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 -0.4988 0.0071 -0.0005 -0.0692 0.0092 -0.1574 0.0176 0.8489 0.0094 -0.0029 0.0050 0.0106 0.0023 -0.0167 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0003 0.0012 -0.0220 10. (1.98385) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4209 -0.0101 -0.7323 -0.0152 0.1921 -0.0122 -0.0152 0.0079 -0.0080 -0.0042 -0.0073 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0087 0.0200 -0.0029 11. (1.98385) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.8361 0.0067 0.0854 0.0170 -0.2095 0.0122 0.0008 0.0118 -0.0017 -0.0156 0.0068 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0213 -0.0046 0.0033 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3438 -0.0063 0.6562 -0.0120 0.4446 -0.0082 0.0152 0.0103 0.0197 -0.0105 -0.0030 ( 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 -0.3425 0.0005 0.0000 -0.6540 0.0009 0.0000 -0.4432 0.0006 0.0483 0.0327 0.0625 -0.0335 -0.0095 13. (1.98385) BD ( 1) C 13 - H 14 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4229 0.0207 -0.7310 0.0042 0.1925 -0.0060 -0.0105 0.0027 -0.0095 -0.0120 -0.0089 ( 35.21%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0133 0.0171 -0.0038 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 -0.4988 0.0070 -0.0005 -0.0710 -0.0217 -0.1585 -0.0018 0.8486 0.0032 0.0004 -0.0032 0.0063 -0.0010 -0.0195 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0049 0.0041 -0.0211 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 0.3453 0.0209 0.6578 0.0004 0.4454 -0.0067 0.0068 0.0043 0.0169 -0.0089 -0.0003 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0115 -0.0160 -0.0098 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.8339 -0.0153 0.0847 -0.0016 -0.2095 0.0038 -0.0048 0.0118 0.0012 -0.0232 0.0120 ( 40.43%) 0.6358* P 17 s( 25.01%)p 2.96( 74.14%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5001 0.0009 0.0000 0.0000 -0.8311 0.0012 0.0000 -0.0843 0.0001 0.0000 0.2089 -0.0003 -0.0151 0.0374 0.0038 -0.0737 0.0380 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0001 0.0000 0.0002 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 -0.0002 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 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 -0.0015 -0.0460 -0.0034 -0.1095 0.0180 0.5885 0.0043 -0.0234 -0.0518 -0.0036 0.1563 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0001 0.0019 0.0002 -0.0071 -0.9546 0.0001 0.0101 -0.0005 -0.0750 -0.0645 0.2405 0.0137 -0.1392 0.0382 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0038 -0.0070 -0.9413 -0.0013 -0.1754 0.0972 0.0154 0.2556 0.0302 0.0850 29. (0.00016) RY*( 4) C 1 s( 23.41%)p 2.42( 56.63%)d 0.85( 19.96%) 0.0000 0.0306 0.4805 0.0478 -0.0023 0.0605 -0.0052 0.1378 0.0279 -0.7368 0.0113 -0.0611 -0.1389 -0.0106 0.4200 30. (0.00003) RY*( 5) C 1 s( 28.34%)p 0.21( 5.97%)d 2.32( 65.68%) 31. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 7.73%)d11.93( 92.27%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 7.72%)d11.96( 92.28%) 33. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 34. (0.00000) RY*( 9) C 1 s( 0.03%)p22.47( 0.64%)d99.99( 99.33%) 35. (0.00000) RY*(10) C 1 s( 87.18%)p 0.01( 1.31%)d 0.13( 11.51%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.0420 0.0871 -0.1954 37. (0.00007) RY*( 2) H 2 s( 4.58%)p20.85( 95.42%) 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 -0.0384 0.0367 -0.2114 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.87( 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( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 0.0472 -0.0078 -0.2130 45. (0.00007) RY*( 2) H 4 s( 4.59%)p20.79( 95.41%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 -0.0089 -0.2903 0.0156 0.5074 -0.0041 -0.1370 -0.1189 0.0309 -0.0534 -0.0680 -0.0716 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0017 0.0001 -0.0061 -0.8295 -0.0035 -0.4785 -0.0001 -0.0061 0.1118 0.0320 0.0348 -0.2567 0.0479 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 -0.0001 0.0028 0.0002 -0.0008 -0.1127 0.0014 0.1835 0.0069 0.9330 -0.0052 0.0562 -0.2134 0.0104 0.1853 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.98%) 0.0000 0.0306 0.4805 0.0478 -0.0139 0.3663 0.0240 -0.6350 -0.0063 0.1673 -0.3186 0.0838 -0.1455 -0.1842 -0.1902 52. (0.00003) RY*( 5) C 5 s( 28.35%)p 0.21( 5.98%)d 2.32( 65.67%) 53. (0.00001) RY*( 6) C 5 s( 0.01%)p 1.00( 7.79%)d11.84( 92.21%) 54. (0.00000) RY*( 7) C 5 s( 0.72%)p 1.09( 0.79%)d99.99( 98.49%) 55. (0.00001) RY*( 8) C 5 s( 2.58%)p 1.45( 3.73%)d36.33( 93.69%) 56. (0.00000) RY*( 9) C 5 s( 81.02%)p 0.02( 1.22%)d 0.22( 17.76%) 57. (0.00000) RY*(10) C 5 s( 2.88%)p 1.56( 4.50%)d32.14( 92.62%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1354 -0.1496 0.0818 59. (0.00006) RY*( 2) H 6 s( 2.44%)p40.03( 97.56%) 60. (0.00006) RY*( 3) H 6 s( 2.13%)p46.06( 97.87%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.1171 -0.1839 -0.0066 63. (0.00005) RY*( 2) H 7 s( 1.43%)p68.78( 98.57%) 64. (0.00006) RY*( 3) H 7 s( 3.15%)p30.76( 96.85%) 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 0.0554 -0.2002 0.0657 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 -0.0073 -0.2366 -0.0140 -0.4551 -0.0095 -0.3122 0.0875 0.0589 0.1124 -0.0600 -0.0181 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0012 0.0001 -0.0062 -0.8419 0.0034 0.4556 -0.0002 -0.0233 -0.1646 -0.0269 0.0148 -0.2341 -0.0110 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 -0.0001 0.0030 0.0002 -0.0019 -0.2531 -0.0032 -0.4258 0.0060 0.8195 -0.0376 0.0357 0.0603 0.0131 0.2767 73. (0.00016) RY*( 4) C 9 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.98%) 0.0000 0.0306 0.4805 0.0477 -0.0113 0.2992 -0.0216 0.5710 -0.0146 0.3869 0.2339 0.1585 0.3026 -0.1621 -0.0458 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( 4.81%)p 1.07( 5.13%)d18.72( 90.06%) 76. (0.00001) RY*( 7) C 9 s( 2.08%)p 0.55( 1.15%)d46.58( 96.78%) 77. (0.00001) RY*( 8) C 9 s( 6.72%)p 0.53( 3.55%)d13.34( 89.72%) 78. (0.00001) RY*( 9) C 9 s( 1.91%)p 3.34( 6.37%)d47.99( 91.71%) 79. (0.00001) RY*(10) C 9 s( 0.13%)p58.36( 7.79%)d99.99( 92.08%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0964 0.1858 0.0608 81. (0.00005) RY*( 2) H 10 s( 0.99%)p99.99( 99.01%) 82. (0.00006) RY*( 3) H 10 s( 3.59%)p26.88( 96.41%) 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 0.1203 0.1251 0.1317 85. (0.00006) RY*( 2) H 11 s( 2.20%)p44.55( 97.80%) 86. (0.00006) RY*( 3) H 11 s( 2.37%)p41.14( 97.63%) 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 0.0347 0.1691 0.1329 89. (0.00006) RY*( 2) H 12 s( 2.62%)p37.12( 97.38%) 90. (0.00006) RY*( 3) H 12 s( 1.95%)p50.37( 98.05%) 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 0.0565 0.0178 0.5790 0.0018 0.0588 -0.0045 -0.1477 0.0273 -0.0670 -0.0066 0.1329 -0.0690 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 -0.0007 -0.0918 0.0071 0.9529 0.0001 0.0197 -0.2799 -0.0155 -0.0396 0.0227 -0.0482 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0017 0.0001 0.0018 0.2343 0.0000 0.0034 0.0069 0.9285 -0.0106 -0.1989 -0.0819 -0.0039 0.1913 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 0.0274 -0.7257 0.0028 -0.0737 -0.0069 0.1823 0.0733 -0.1812 -0.0183 0.3569 -0.1840 96. (0.00003) RY*( 5) C 13 s( 28.37%)p 0.21( 5.98%)d 2.31( 65.65%) 97. (0.00001) RY*( 6) C 13 s( 0.52%)p10.76( 5.61%)d99.99( 93.87%) 98. (0.00001) RY*( 7) C 13 s( 0.00%)p 1.00( 7.72%)d11.95( 92.28%) 99. (0.00000) RY*( 8) C 13 s( 0.02%)p31.23( 0.64%)d99.99( 99.34%) 100. (0.00000) RY*( 9) C 13 s( 82.98%)p 0.02( 1.28%)d 0.19( 15.74%) 101. (0.00000) RY*(10) C 13 s( 3.67%)p 0.76( 2.78%)d25.46( 93.55%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1934 -0.0723 0.0689 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.92( 95.44%) 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 -0.2175 -0.0119 -0.0020 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.89( 95.43%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1989 0.0222 0.0863 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.87( 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( 2.61%)d37.28( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.0119 0.0000 0.0984 0.1134 0.0000 0.0378 0.0436 0.7340 0.1106 0.6474 0.0599 0.0144 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.43( 97.40%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.1037 0.1189 0.0000 0.0027 0.0030 0.0000 0.0218 0.0252 -0.1750 0.4865 0.1911 -0.8186 -0.0056 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.32( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0193 0.0221 0.0000 0.0392 0.0450 0.0000 -0.0966 -0.1111 0.1461 -0.0592 -0.1665 -0.1119 0.9533 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 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0001 -0.0002 -0.3680 0.6847 0.2457 0.5415 0.2054 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 0.0005 0.0000 0.0000 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 -0.5080 -0.5216 0.6658 -0.0470 0.1563 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 -0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0003 0.0002 -0.0004 0.0003 -0.0001 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0001 0.0000 -0.0116 0.9925 -0.0115 -0.0236 -0.0520 0.0056 0.1064 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 0.0001 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0009 0.0000 0.0000 0.0015 0.0267 -0.0556 -0.0118 0.1014 -0.0203 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0009 0.0000 -0.0116 0.9925 0.0000 0.0000 -0.0001 -0.0902 -0.0111 -0.0670 0.0008 -0.0448 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( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.3452 0.0028 -0.6567 0.0059 -0.4470 -0.0210 -0.0135 -0.0054 -0.0102 0.0094 0.0053 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0080 0.0151 0.0140 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.8358 0.0005 -0.0840 -0.0039 0.2113 0.0216 0.0025 -0.0025 -0.0007 0.0183 -0.0090 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0202 0.0026 -0.0083 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5935* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0071 -0.0005 -0.4206 0.0030 0.7321 0.0022 -0.1934 -0.0217 0.0166 -0.0005 0.0018 0.0083 0.0091 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0098 -0.0181 0.0079 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.0696 0.0013 -0.1583 0.0029 0.8466 -0.0155 -0.0007 0.0040 0.0090 0.0007 -0.0273 ( 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 0.0694 -0.0001 0.0000 0.1576 -0.0002 0.0000 -0.8437 0.0012 -0.0024 0.0126 0.0287 0.0022 -0.0868 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.21%) 0.5934* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.3434 0.0120 -0.6588 -0.0173 -0.4453 0.0063 -0.0108 -0.0114 -0.0131 0.0032 0.0005 ( 64.79%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0065 0.0186 0.0099 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5935* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0071 0.0005 0.0691 -0.0112 0.1593 0.0187 -0.8486 -0.0028 -0.0010 -0.0063 -0.0015 -0.0001 0.0197 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0000 -0.0066 0.0210 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 -0.8362 -0.0088 -0.0841 0.0193 0.2097 -0.0056 0.0080 -0.0098 -0.0035 0.0136 -0.0086 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0216 -0.0008 -0.0043 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.43%) 0.6359* C 5 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4210 -0.0077 -0.7296 0.0134 0.1923 -0.0035 -0.0207 0.0054 -0.0094 -0.0120 -0.0124 ( 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 -0.4193 0.0006 0.0000 0.7273 -0.0010 0.0000 -0.1915 0.0003 -0.0658 0.0173 -0.0300 -0.0381 -0.0393 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 0.4988 -0.0071 0.0005 0.0692 -0.0092 0.1574 -0.0176 -0.8489 -0.0094 0.0029 -0.0050 -0.0106 -0.0023 0.0167 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0003 -0.0012 0.0220 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4209 0.0101 0.7323 0.0152 -0.1921 0.0122 0.0152 -0.0079 0.0080 0.0042 0.0073 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0087 -0.0200 0.0029 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 -0.8361 -0.0067 -0.0854 -0.0170 0.2095 -0.0122 -0.0008 -0.0118 0.0017 0.0156 -0.0068 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0213 0.0046 -0.0033 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.3438 0.0063 -0.6562 0.0120 -0.4446 0.0082 -0.0152 -0.0103 -0.0197 0.0105 0.0030 ( 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 0.3425 -0.0005 0.0000 0.6540 -0.0009 0.0000 0.4432 -0.0006 -0.0483 -0.0327 -0.0625 0.0335 0.0095 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4229 -0.0207 0.7310 -0.0042 -0.1925 0.0060 0.0105 -0.0027 0.0095 0.0120 0.0089 ( 64.79%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0133 -0.0171 0.0038 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 0.4988 -0.0070 0.0005 0.0710 0.0217 0.1585 0.0018 -0.8486 -0.0032 -0.0004 0.0032 -0.0063 0.0010 0.0195 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0049 -0.0041 0.0211 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 -0.3453 -0.0209 -0.6578 -0.0004 -0.4454 0.0067 -0.0068 -0.0043 -0.0169 0.0089 0.0003 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0115 0.0160 0.0098 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.8339 0.0153 -0.0847 0.0016 0.2095 -0.0038 0.0048 -0.0118 -0.0012 0.0232 -0.0120 ( 59.57%) -0.7718* P 17 s( 25.01%)p 2.96( 74.14%)d 0.03( 0.85%) 0.0000 0.0001 0.5001 -0.0009 0.0000 0.0000 0.8311 -0.0012 0.0000 0.0843 -0.0001 0.0000 -0.2089 0.0003 0.0151 -0.0374 -0.0038 0.0737 -0.0380 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 58.6 62.3 57.5 62.2 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 75.5 185.8 74.5 186.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 76.7 299.8 75.7 299.6 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 59.2 62.9 59.8 63.9 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 168.2 68.1 167.6 72.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 76.1 185.4 76.5 184.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 168.9 66.4 169.9 66.8 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 77.4 299.6 78.1 298.8 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 76.2 186.1 76.9 186.9 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 77.3 300.4 77.6 301.4 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 168.3 64.2 167.7 60.0 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 59.3 61.9 59.8 60.9 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /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 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /120. RY*( 7) P 17 1.16 10.49 0.099 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 /122. RY*( 9) P 17 0.86 10.49 0.085 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 0.70 10.49 0.076 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 /121. RY*( 8) P 17 1.13 10.49 0.097 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 0.71 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 0.71 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69149 135(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69148 139(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69149 131(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78607 131(g),139(g),135(g),137(v) 132(v),129(v) 5. BD ( 1) C 5 - H 6 1.98387 -0.69149 135(v) 6. BD ( 1) C 5 - H 7 1.98385 -0.69150 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69147 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78605 127(g),139(g),135(g),136(v) 133(v),126(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69149 127(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69147 131(v) 11. BD ( 1) C 9 - H 12 1.98385 -0.69148 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78608 139(g),131(g),127(g),128(v) 124(v),138(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69149 131(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69150 127(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69149 135(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78616 131(g),135(g),127(g),125(v) 134(v),130(v) 17. CR ( 1) C 1 1.99942 -10.25522 120(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25524 122(v),58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25526 122(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25525 121(v),102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49168 22. CR ( 2) P 17 1.99865 -7.46623 131(g),139(g),135(g),127(g) 23. CR ( 3) P 17 1.99983 -4.96018 24. CR ( 4) P 17 1.99983 -4.96018 25. CR ( 5) P 17 1.99983 -4.96018 26. RY*( 1) C 1 0.00114 0.96567 27. RY*( 2) C 1 0.00094 0.65358 28. RY*( 3) C 1 0.00094 0.65386 29. RY*( 4) C 1 0.00016 0.83825 30. RY*( 5) C 1 0.00003 2.13123 31. RY*( 6) C 1 0.00001 1.87724 32. RY*( 7) C 1 0.00001 1.87770 33. RY*( 8) C 1 0.00000 2.05799 34. RY*( 9) C 1 0.00000 2.05820 35. RY*( 10) C 1 0.00000 3.69013 36. RY*( 1) H 2 0.00059 0.56867 37. RY*( 2) H 2 0.00007 2.06271 38. RY*( 3) H 2 0.00005 2.14044 39. RY*( 4) H 2 0.00000 2.81565 40. RY*( 1) H 3 0.00059 0.56864 41. RY*( 2) H 3 0.00007 2.06274 42. RY*( 3) H 3 0.00005 2.14043 43. RY*( 4) H 3 0.00000 2.81563 44. RY*( 1) H 4 0.00059 0.56887 45. RY*( 2) H 4 0.00007 2.06265 46. RY*( 3) H 4 0.00005 2.14043 47. RY*( 4) H 4 0.00000 2.81575 48. RY*( 1) C 5 0.00114 0.96560 49. RY*( 2) C 5 0.00094 0.65339 50. RY*( 3) C 5 0.00094 0.65383 51. RY*( 4) C 5 0.00016 0.83842 52. RY*( 5) C 5 0.00003 2.13116 53. RY*( 6) C 5 0.00001 1.88718 54. RY*( 7) C 5 0.00000 1.97013 55. RY*( 8) C 5 0.00001 1.89530 56. RY*( 9) C 5 0.00000 3.56624 57. RY*( 10) C 5 0.00000 2.24251 58. RY*( 1) H 6 0.00059 0.56843 59. RY*( 2) H 6 0.00006 2.09889 60. RY*( 3) H 6 0.00006 2.10434 61. RY*( 4) H 6 0.00000 2.81561 62. RY*( 1) H 7 0.00059 0.56873 63. RY*( 2) H 7 0.00005 2.11603 64. RY*( 3) H 7 0.00006 2.08714 65. RY*( 4) H 7 0.00000 2.81583 66. RY*( 1) H 8 0.00059 0.56860 67. RY*( 2) H 8 0.00007 2.06282 68. RY*( 3) H 8 0.00005 2.14045 69. RY*( 4) H 8 0.00000 2.81570 70. RY*( 1) C 9 0.00114 0.96559 71. RY*( 2) C 9 0.00094 0.65348 72. RY*( 3) C 9 0.00094 0.65371 73. RY*( 4) C 9 0.00016 0.83844 74. RY*( 5) C 9 0.00001 4.05530 75. RY*( 6) C 9 0.00001 1.89714 76. RY*( 7) C 9 0.00001 1.86708 77. RY*( 8) C 9 0.00001 1.78968 78. RY*( 9) C 9 0.00001 1.96841 79. RY*( 10) C 9 0.00001 2.11471 80. RY*( 1) H 10 0.00059 0.56861 81. RY*( 2) H 10 0.00005 2.12360 82. RY*( 3) H 10 0.00006 2.07956 83. RY*( 4) H 10 0.00000 2.81567 84. RY*( 1) H 11 0.00059 0.56858 85. RY*( 2) H 11 0.00006 2.10301 86. RY*( 3) H 11 0.00006 2.10012 87. RY*( 4) H 11 0.00000 2.81553 88. RY*( 1) H 12 0.00059 0.56858 89. RY*( 2) H 12 0.00006 2.09586 90. RY*( 3) H 12 0.00006 2.10738 91. RY*( 4) H 12 0.00000 2.81571 92. RY*( 1) C 13 0.00114 0.96563 93. RY*( 2) C 13 0.00094 0.65356 94. RY*( 3) C 13 0.00094 0.65361 95. RY*( 4) C 13 0.00016 0.83848 96. RY*( 5) C 13 0.00003 2.13141 97. RY*( 6) C 13 0.00001 1.78827 98. RY*( 7) C 13 0.00001 1.87800 99. RY*( 8) C 13 0.00000 2.05786 100. RY*( 9) C 13 0.00000 3.61137 101. RY*( 10) C 13 0.00000 2.22549 102. RY*( 1) H 14 0.00059 0.56844 103. RY*( 2) H 14 0.00007 2.06285 104. RY*( 3) H 14 0.00005 2.14041 105. RY*( 4) H 14 0.00000 2.81570 106. RY*( 1) H 15 0.00059 0.56852 107. RY*( 2) H 15 0.00007 2.06280 108. RY*( 3) H 15 0.00005 2.14040 109. RY*( 4) H 15 0.00000 2.81571 110. RY*( 1) H 16 0.00059 0.56863 111. RY*( 2) H 16 0.00007 2.06276 112. RY*( 3) H 16 0.00005 2.14041 113. RY*( 4) H 16 0.00000 2.81573 114. RY*( 1) P 17 0.00546 0.85500 115. RY*( 2) P 17 0.00546 0.85496 116. RY*( 3) P 17 0.00546 0.85501 117. RY*( 4) P 17 0.00448 0.65130 118. RY*( 5) P 17 0.00448 0.65129 119. RY*( 6) P 17 0.00204 0.50091 120. RY*( 7) P 17 0.00048 0.22994 121. RY*( 8) P 17 0.00048 0.22993 122. RY*( 9) P 17 0.00048 0.22992 123. RY*( 10) P 17 0.00000 3.25253 124. BD*( 1) C 1 - H 2 0.00439 0.27766 125. BD*( 1) C 1 - H 3 0.00439 0.27762 126. BD*( 1) C 1 - H 4 0.00439 0.27769 127. BD*( 1) C 1 - P 17 0.04344 0.03227 128. BD*( 1) C 5 - H 6 0.00439 0.27766 129. BD*( 1) C 5 - H 7 0.00439 0.27775 130. BD*( 1) C 5 - H 8 0.00439 0.27763 131. BD*( 1) C 5 - P 17 0.04345 0.03220 132. BD*( 1) C 9 - H 10 0.00439 0.27766 133. BD*( 1) C 9 - H 11 0.00439 0.27756 134. BD*( 1) C 9 - H 12 0.00439 0.27765 135. BD*( 1) C 9 - P 17 0.04344 0.03221 136. BD*( 1) C 13 - H 14 0.00439 0.27765 137. BD*( 1) C 13 - H 15 0.00439 0.27767 138. BD*( 1) C 13 - H 16 0.00439 0.27765 139. BD*( 1) C 13 - P 17 0.04345 0.03227 ------------------------------- Total Lewis 49.72321 ( 99.4464%) Valence non-Lewis 0.22648 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1|UNPC-CHWS-LAP64|SP|RB3LYP|6-31G(d,p)|C4H12P1(1+)|MS408|06-Dec-2012 |0||# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||P(CH3)4+ opt imisation||1,1|C,0,-0.14631503,0.3324986,-1.77961598|H,0,0.28767089,-0 .49309992,-2.34994552|H,0,-1.19936808,0.43959842,-2.05327246|H,0,0.382 64434,1.25579968,-2.03032283|C,0,-0.88469565,-1.53419813,0.40398584|H, 0,-0.45627134,-2.37034032,-0.1551271|H,0,-0.8014715,-1.74105988,1.4741 9661|H,0,-1.94133046,-1.43478713,0.1415544|C,0,-0.72250474,1.37960803, 0.93491954|H,0,-0.63844665,1.18715617,2.00782124|H,0,-0.19563094,2.307 59445,0.69697439|H,0,-1.7783582,1.49298777,0.67504569|C,0,1.75334236,- 0.17788598,0.4405749|H,0,2.29332007,0.74180699,0.20012398|H,0,1.850242 6,-0.37818838,1.51094371|H,0,2.19554184,-1.00688668,-0.11836592|P,0,0. 00016639,-0.00004775,0.0000792||Version=EM64W-G09RevC.01|State=1-A|HF= -500.8270115|RMSD=2.886e-009|Dipole=0.0001788,0.0000004,0.0001687|Quad rupole=0.0020008,0.0003668,-0.0023676,0.0001737,0.0009338,0.0013655|PG =C01 [X(C4H12P1)]||@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 01:18:27 2012.