Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6008. 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 16-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabProject\PMe4plus\Normal_TryAgain\NBO Stuf f\JakeHooton_PMe4_NBO_631Gdp_popfull.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------------------------- JakeHooton_PMe4_NBO_631Gdp_popfull ---------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.30961 1.09365 -0.62272 H -1.90898 1.46925 0.21088 H -0.86656 1.94079 -1.15307 H -1.95905 0.54385 -1.30914 C -0.74905 -1.40157 0.87943 H -1.39581 -1.96428 0.20099 H 0.03326 -2.06488 1.2579 H -1.34543 -1.03791 1.72044 C 0.9869 -0.6176 -1.39406 H 1.44136 0.22059 -1.92895 H 1.77796 -1.27705 -1.02722 H 0.34865 -1.17632 -2.08376 C 1.07177 0.92551 1.13737 H 0.4849 1.30105 1.97985 H 1.8631 0.27362 1.5169 H 1.52685 1.7713 0.61509 P -0.00002 0.00001 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309611 1.093651 -0.622725 2 1 0 -1.908982 1.469250 0.210885 3 1 0 -0.866557 1.940793 -1.153067 4 1 0 -1.959052 0.543846 -1.309141 5 6 0 -0.749047 -1.401569 0.879427 6 1 0 -1.395811 -1.964281 0.200992 7 1 0 0.033259 -2.064884 1.257902 8 1 0 -1.345435 -1.037913 1.720435 9 6 0 0.986897 -0.617604 -1.394055 10 1 0 1.441359 0.220591 -1.928953 11 1 0 1.777959 -1.277055 -1.027217 12 1 0 0.348646 -1.176323 -2.083757 13 6 0 1.071768 0.925509 1.137367 14 1 0 0.484897 1.301046 1.979845 15 1 0 1.863101 0.273619 1.516902 16 1 0 1.526851 1.771299 0.615086 17 15 0 -0.000018 0.000006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093263 0.000000 3 H 1.093257 1.780272 0.000000 4 H 1.093264 1.780269 1.780271 0.000000 5 C 2.965942 3.167648 3.913595 3.168372 0.000000 6 H 3.168105 3.471682 4.166916 2.981349 1.093262 7 H 3.913617 4.166371 4.761081 4.167072 1.093268 8 H 3.167845 2.980301 4.166417 3.472293 1.093260 9 C 2.966023 3.913682 3.168401 3.167774 2.965944 10 H 3.168012 4.166874 2.981203 3.471520 3.913602 11 H 3.913687 4.761157 4.166995 4.166583 3.168052 12 H 3.168156 4.166692 3.472653 2.980685 3.167984 13 C 2.966001 3.168422 3.167648 3.913686 2.966007 14 H 3.168066 2.981304 3.471432 4.166974 3.168228 15 H 3.913637 4.166993 4.166442 4.761134 3.167956 16 H 3.168106 3.472688 2.980519 4.166630 3.913653 17 P 1.816282 2.418118 2.418080 2.418145 1.816273 6 7 8 9 10 6 H 0.000000 7 H 1.780287 0.000000 8 H 1.780281 1.780281 0.000000 9 C 3.167809 3.168111 3.913628 0.000000 10 H 4.166517 4.166796 4.761101 1.093262 0.000000 11 H 3.471829 2.981011 4.166818 1.093263 1.780272 12 H 2.980619 3.472132 4.166647 1.093261 1.780267 13 C 3.913647 3.167884 3.168259 2.965889 3.167937 14 H 4.166983 3.471983 2.981298 3.913621 4.166642 15 H 4.166572 2.980604 3.472210 3.167915 3.471973 16 H 4.761091 4.166574 4.166953 3.167816 2.980627 17 P 2.418069 2.418098 2.418122 1.816270 2.418075 11 12 13 14 15 11 H 0.000000 12 H 1.780269 0.000000 13 C 3.167872 3.913597 0.000000 14 H 4.166658 4.761175 1.093260 0.000000 15 H 2.980667 4.166611 1.093259 1.780273 0.000000 16 H 3.471696 4.166581 1.093270 1.780274 1.780277 17 P 2.418111 2.418132 1.816283 2.418188 2.418071 16 17 16 H 0.000000 17 P 2.418086 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 1.309580 1.093688 0.622725 2 1 0 1.908941 1.469304 -0.210885 3 1 0 0.866502 1.940818 1.153067 4 1 0 1.959036 0.543901 1.309141 5 6 0 0.749087 -1.401548 -0.879427 6 1 0 1.395867 -1.964242 -0.200992 7 1 0 -0.033200 -2.064885 -1.257902 8 1 0 1.345464 -1.037875 -1.720435 9 6 0 -0.986880 -0.617632 1.394055 10 1 0 -1.441365 0.220550 1.928953 11 1 0 -1.777923 -1.277105 1.027217 12 1 0 -0.348613 -1.176333 2.083757 13 6 0 -1.071795 0.925479 -1.137367 14 1 0 -0.484933 1.301033 -1.979845 15 1 0 -1.863109 0.273566 -1.516902 16 1 0 -1.526901 1.771256 -0.615086 17 15 0 0.000018 0.000006 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095703 3.3094507 3.3093465 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6963765668 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 on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.826964218 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -- -77.34282 -10.37610 -10.37610 -10.37610 -10.37610 Alpha occ. eigenvalues -- -6.80825 -4.96979 -4.96979 -4.96979 -0.99279 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73298 -0.63378 Alpha occ. eigenvalues -- -0.63378 -0.63377 -0.60230 -0.60229 -0.57879 Alpha occ. eigenvalues -- -0.57879 -0.57879 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11000 -0.10999 -0.10998 -0.10155 -0.05091 Alpha virt. eigenvalues -- -0.04126 -0.04126 -0.03826 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00639 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19725 0.19725 0.19726 0.24761 Alpha virt. eigenvalues -- 0.24762 0.29679 0.43576 0.43577 0.43579 Alpha virt. eigenvalues -- 0.46731 0.46733 0.46735 0.47404 0.56962 Alpha virt. eigenvalues -- 0.56962 0.57689 0.57691 0.57693 0.68547 Alpha virt. eigenvalues -- 0.68548 0.68548 0.69737 0.69737 0.69738 Alpha virt. eigenvalues -- 0.71106 0.71626 0.71626 0.71627 0.74114 Alpha virt. eigenvalues -- 0.74114 0.81623 0.81623 0.81624 1.09572 Alpha virt. eigenvalues -- 1.09576 1.09578 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23838 1.30730 1.30730 1.50584 1.50585 Alpha virt. eigenvalues -- 1.50589 1.75122 1.85228 1.85228 1.85228 Alpha virt. eigenvalues -- 1.85326 1.87429 1.87430 1.88002 1.88003 Alpha virt. eigenvalues -- 1.88003 1.93272 1.93272 1.93272 1.96550 Alpha virt. eigenvalues -- 1.96550 1.96551 2.14690 2.14691 2.14691 Alpha virt. eigenvalues -- 2.19123 2.19125 2.19125 2.19425 2.19426 Alpha virt. eigenvalues -- 2.41956 2.47498 2.47499 2.47500 2.61143 Alpha virt. eigenvalues -- 2.61143 2.65373 2.65373 2.65374 2.67394 Alpha virt. eigenvalues -- 2.67394 2.67395 2.95841 3.00667 3.00668 Alpha virt. eigenvalues -- 3.00668 3.22462 3.22463 3.22463 3.24339 Alpha virt. eigenvalues -- 3.24340 3.25158 3.25158 3.25158 3.34973 Alpha virt. eigenvalues -- 4.26253 4.27347 4.27348 4.27349 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34282 -10.37610 -10.37610 -10.37610 -10.37610 1 1 C 1S 0.00000 -0.20454 0.86231 0.17717 0.41123 2 2S 0.00007 -0.01025 0.04353 0.00897 0.02100 3 2PX -0.00006 0.00009 -0.00027 -0.00002 -0.00011 4 2PY -0.00005 0.00003 -0.00024 -0.00006 -0.00008 5 2PZ -0.00003 0.00006 -0.00011 -0.00006 -0.00005 6 3S 0.00069 0.00274 -0.01378 -0.00301 -0.00821 7 3PX 0.00005 0.00007 0.00092 0.00019 0.00158 8 3PY 0.00004 0.00025 0.00082 0.00032 0.00124 9 3PZ 0.00002 -0.00004 0.00038 0.00030 0.00075 10 4XX -0.00008 0.00184 -0.00789 -0.00166 -0.00379 11 4YY -0.00005 0.00189 -0.00783 -0.00160 -0.00377 12 4ZZ 0.00000 0.00183 -0.00778 -0.00157 -0.00368 13 4XY -0.00010 0.00003 -0.00014 -0.00005 -0.00014 14 4XZ -0.00006 -0.00002 -0.00010 0.00000 -0.00007 15 4YZ -0.00005 0.00000 -0.00008 0.00001 -0.00007 16 2 H 1S -0.00007 0.00006 -0.00010 -0.00004 0.00001 17 2S -0.00033 -0.00087 0.00158 0.00081 0.00036 18 3PX 0.00003 0.00004 0.00010 -0.00002 0.00005 19 3PY 0.00002 0.00000 0.00005 -0.00005 0.00004 20 3PZ -0.00002 0.00004 -0.00017 -0.00004 -0.00010 21 3 H 1S -0.00007 0.00006 -0.00010 0.00001 0.00000 22 2S -0.00033 -0.00085 0.00174 -0.00023 0.00046 23 3PX 0.00000 0.00005 -0.00012 0.00001 -0.00006 24 3PY 0.00003 -0.00001 0.00013 0.00009 0.00008 25 3PZ 0.00002 0.00002 0.00010 0.00004 0.00004 26 4 H 1S -0.00007 0.00002 -0.00012 -0.00002 0.00002 27 2S -0.00033 -0.00004 0.00198 0.00033 0.00014 28 3PX 0.00003 -0.00007 0.00006 0.00004 0.00008 29 3PY 0.00000 0.00001 -0.00014 -0.00004 -0.00006 30 3PZ 0.00002 -0.00006 0.00010 0.00000 0.00009 31 5 C 1S 0.00000 -0.11644 -0.21312 -0.67968 0.68189 32 2S 0.00007 -0.00580 -0.01071 -0.03424 0.03465 33 2PX -0.00004 0.00005 0.00000 0.00013 -0.00011 34 2PY 0.00007 -0.00006 -0.00010 -0.00022 0.00021 35 2PZ 0.00004 0.00001 -0.00004 -0.00017 0.00012 36 3S 0.00069 0.00136 0.00304 0.01039 -0.01244 37 3PX 0.00003 0.00002 0.00017 -0.00026 0.00102 38 3PY -0.00006 -0.00018 0.00009 0.00038 -0.00192 39 3PZ -0.00003 -0.00030 -0.00004 0.00035 -0.00115 40 4XX -0.00001 0.00104 0.00196 0.00613 -0.00614 41 4YY -0.00010 0.00104 0.00191 0.00624 -0.00629 42 4ZZ -0.00002 0.00109 0.00194 0.00614 -0.00618 43 4XY 0.00008 0.00003 -0.00004 -0.00007 0.00013 44 4XZ 0.00005 0.00000 -0.00003 -0.00003 0.00009 45 4YZ -0.00009 0.00002 0.00001 0.00008 -0.00016 46 6 H 1S -0.00007 0.00000 0.00004 0.00011 -0.00002 47 2S -0.00033 0.00017 -0.00061 -0.00173 0.00079 48 3PX 0.00002 -0.00005 -0.00004 -0.00005 0.00011 49 3PY -0.00003 0.00006 -0.00001 0.00003 -0.00009 50 3PZ 0.00001 0.00000 -0.00003 -0.00012 0.00012 51 7 H 1S -0.00007 0.00005 0.00001 0.00011 -0.00003 52 2S -0.00033 -0.00071 -0.00003 -0.00164 0.00091 53 3PX -0.00001 0.00002 0.00003 0.00013 -0.00014 54 3PY -0.00003 -0.00005 0.00007 0.00006 -0.00009 55 3PZ -0.00002 0.00000 0.00006 0.00001 -0.00006 56 8 H 1S -0.00007 0.00005 0.00006 0.00009 -0.00003 57 2S -0.00033 -0.00066 -0.00101 -0.00125 0.00101 58 3PX 0.00002 0.00003 0.00000 -0.00009 0.00008 59 3PY 0.00000 -0.00003 -0.00006 -0.00006 0.00009 60 3PZ -0.00003 0.00000 -0.00002 0.00012 -0.00012 61 9 C 1S 0.00000 -0.14151 -0.43352 0.69934 0.53747 62 2S 0.00007 -0.00707 -0.02182 0.03530 0.02736 63 2PX 0.00005 0.00000 -0.00012 0.00017 0.00010 64 2PY 0.00003 -0.00004 -0.00010 0.00007 0.00008 65 2PZ -0.00007 0.00007 0.00013 -0.00024 -0.00016 66 3S 0.00069 0.00175 0.00649 -0.01118 -0.01018 67 3PX -0.00004 -0.00030 0.00019 -0.00059 -0.00121 68 3PY -0.00002 -0.00002 0.00020 -0.00023 -0.00083 69 3PZ 0.00005 0.00012 -0.00009 0.00084 0.00175 70 4XX -0.00004 0.00132 0.00392 -0.00634 -0.00489 71 4YY 0.00000 0.00127 0.00389 -0.00632 -0.00482 72 4ZZ -0.00010 0.00126 0.00400 -0.00640 -0.00498 73 4XY -0.00004 0.00001 0.00000 -0.00007 -0.00006 74 4XZ 0.00010 -0.00002 -0.00005 0.00010 0.00016 75 4YZ 0.00006 0.00002 -0.00002 0.00009 0.00009 76 10 H 1S -0.00007 0.00005 0.00009 -0.00006 -0.00002 77 2S -0.00033 -0.00070 -0.00138 0.00103 0.00077 78 3PX -0.00002 0.00001 -0.00002 -0.00008 -0.00004 79 3PY 0.00002 -0.00002 -0.00009 0.00014 0.00012 80 3PZ 0.00003 0.00004 0.00000 0.00009 0.00004 81 11 H 1S -0.00007 0.00005 0.00005 -0.00010 -0.00001 82 2S -0.00033 -0.00077 -0.00056 0.00168 0.00056 83 3PX -0.00003 0.00000 0.00010 -0.00007 -0.00011 84 3PY -0.00002 -0.00003 0.00007 -0.00009 -0.00008 85 3PZ 0.00000 0.00004 0.00002 -0.00010 -0.00006 86 12 H 1S -0.00007 0.00001 0.00008 -0.00009 0.00000 87 2S -0.00033 0.00011 -0.00114 0.00159 0.00044 88 3PX 0.00001 0.00000 -0.00008 0.00012 0.00009 89 3PY -0.00002 0.00004 0.00001 -0.00008 -0.00008 90 3PZ 0.00003 -0.00007 -0.00004 0.00005 0.00010 91 13 C 1S 0.00000 0.95418 0.09455 0.05875 0.25111 92 2S 0.00007 0.04819 0.00481 0.00300 0.01292 93 2PX 0.00005 0.00024 -0.00001 0.00004 0.00005 94 2PY -0.00005 -0.00021 -0.00006 -0.00003 -0.00003 95 2PZ 0.00006 0.00026 0.00002 -0.00003 0.00005 96 3S 0.00069 -0.01539 -0.00177 -0.00116 -0.00570 97 3PX -0.00004 -0.00092 -0.00010 -0.00028 -0.00116 98 3PY 0.00004 0.00078 0.00035 0.00023 0.00096 99 3PZ -0.00004 -0.00098 -0.00024 -0.00003 -0.00124 100 4XX -0.00005 -0.00867 -0.00090 -0.00051 -0.00229 101 4YY -0.00003 -0.00865 -0.00082 -0.00051 -0.00228 102 4ZZ -0.00006 -0.00869 -0.00086 -0.00058 -0.00230 103 4XY 0.00007 0.00012 0.00001 -0.00001 0.00008 104 4XZ -0.00009 -0.00014 -0.00005 -0.00002 -0.00009 105 4YZ 0.00008 0.00013 0.00000 0.00002 0.00009 106 14 H 1S -0.00007 -0.00011 0.00002 -0.00002 0.00003 107 2S -0.00033 0.00192 -0.00027 0.00053 -0.00003 108 3PX 0.00000 0.00015 0.00000 0.00003 0.00005 109 3PY 0.00002 0.00005 0.00001 -0.00005 0.00004 110 3PZ -0.00003 -0.00014 -0.00007 0.00003 -0.00006 111 15 H 1S -0.00007 -0.00011 -0.00003 0.00000 0.00004 112 2S -0.00033 0.00187 0.00071 0.00013 -0.00013 113 3PX -0.00003 -0.00014 0.00004 0.00002 -0.00007 114 3PY -0.00001 -0.00016 -0.00003 -0.00002 -0.00005 115 3PZ -0.00002 -0.00005 0.00005 -0.00002 -0.00004 116 16 H 1S -0.00007 -0.00011 0.00001 0.00003 0.00003 117 2S -0.00033 0.00194 -0.00011 -0.00051 0.00008 118 3PX -0.00002 -0.00006 -0.00005 -0.00004 -0.00003 119 3PY 0.00003 0.00015 0.00002 0.00007 0.00006 120 3PZ 0.00000 0.00014 0.00001 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0.51539 57 2S 0.27858 58 3PX 0.00407 59 3PY 0.00295 60 3PZ 0.00581 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.71465 64 2PY 0.72909 65 2PZ 0.69102 66 3S 0.69084 67 3PX 0.34495 68 3PY 0.36153 69 3PZ 0.31782 70 4XX -0.01075 71 4YY -0.01062 72 4ZZ -0.00958 73 4XY 0.00696 74 4XZ 0.00674 75 4YZ 0.00577 76 10 H 1S 0.51538 77 2S 0.27857 78 3PX 0.00344 79 3PY 0.00539 80 3PZ 0.00400 81 11 H 1S 0.51538 82 2S 0.27857 83 3PX 0.00547 84 3PY 0.00441 85 3PZ 0.00295 86 12 H 1S 0.51538 87 2S 0.27857 88 3PX 0.00406 89 3PY 0.00382 90 3PZ 0.00494 91 13 C 1S 1.99197 92 2S 0.68070 93 2PX 0.71038 94 2PY 0.71751 95 2PZ 0.70687 96 3S 0.69082 97 3PX 0.34007 98 3PY 0.34821 99 3PZ 0.33595 100 4XX -0.01065 101 4YY -0.01039 102 4ZZ -0.01010 103 4XY 0.00688 104 4XZ 0.00681 105 4YZ 0.00596 106 14 H 1S 0.51538 107 2S 0.27857 108 3PX 0.00379 109 3PY 0.00309 110 3PZ 0.00594 111 15 H 1S 0.51539 112 2S 0.27857 113 3PX 0.00551 114 3PY 0.00414 115 3PZ 0.00318 116 16 H 1S 0.51539 117 2S 0.27859 118 3PX 0.00347 119 3PY 0.00587 120 3PZ 0.00349 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21067 127 3PX 0.79627 128 3PY 0.79626 129 3PZ 0.79625 130 4S 0.14918 131 4PX 0.13201 132 4PY 0.13204 133 4PZ 0.13202 134 5XX 0.00323 135 5YY 0.00564 136 5ZZ 0.00575 137 5XY 0.05521 138 5XZ 0.05498 139 5YZ 0.05014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135778 0.377525 0.377528 0.377519 -0.032280 -0.001795 2 H 0.377525 0.484040 -0.016352 -0.016356 -0.001798 -0.000137 3 H 0.377528 -0.016352 0.484036 -0.016356 0.001669 0.000006 4 H 0.377519 -0.016356 -0.016356 0.484053 -0.001794 0.000785 5 C -0.032280 -0.001798 0.001669 -0.001794 5.135701 0.377530 6 H -0.001795 -0.000137 0.000006 0.000785 0.377530 0.484065 7 H 0.001669 0.000006 -0.000029 0.000006 0.377513 -0.016358 8 H -0.001797 0.000786 0.000006 -0.000137 0.377531 -0.016355 9 C -0.032278 0.001669 -0.001794 -0.001796 -0.032282 -0.001796 10 H -0.001796 0.000006 0.000785 -0.000138 0.001669 0.000006 11 H 0.001669 -0.000029 0.000006 0.000006 -0.001796 -0.000137 12 H -0.001795 0.000006 -0.000137 0.000786 -0.001797 0.000786 13 C -0.032280 -0.001794 -0.001799 0.001669 -0.032274 0.001669 14 H -0.001793 0.000785 -0.000138 0.000006 -0.001796 0.000006 15 H 0.001669 0.000006 0.000006 -0.000029 -0.001797 0.000006 16 H -0.001797 -0.000137 0.000786 0.000006 0.001669 -0.000029 17 P 0.345298 -0.021433 -0.021431 -0.021437 0.345314 -0.021452 7 8 9 10 11 12 1 C 0.001669 -0.001797 -0.032278 -0.001796 0.001669 -0.001795 2 H 0.000006 0.000786 0.001669 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001794 0.000785 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001796 -0.000138 0.000006 0.000786 5 C 0.377513 0.377531 -0.032282 0.001669 -0.001796 -0.001797 6 H -0.016358 -0.016355 -0.001796 0.000006 -0.000137 0.000786 7 H 0.484060 -0.016352 -0.001796 0.000006 0.000785 -0.000137 8 H -0.016352 0.484043 0.001669 -0.000029 0.000006 0.000006 9 C -0.001796 0.001669 5.135838 0.377520 0.377523 0.377527 10 H 0.000006 -0.000029 0.377520 0.484035 -0.016353 -0.016352 11 H 0.000785 0.000006 0.377523 -0.016353 0.484033 -0.016353 12 H -0.000137 0.000006 0.377527 -0.016352 -0.016353 0.484022 13 C -0.001799 -0.001795 -0.032282 -0.001797 -0.001796 0.001669 14 H -0.000137 0.000785 0.001669 0.000006 0.000006 -0.000029 15 H 0.000786 -0.000137 -0.001795 -0.000137 0.000786 0.000006 16 H 0.000006 0.000006 -0.001798 0.000786 -0.000138 0.000006 17 P -0.021434 -0.021440 0.345285 -0.021430 -0.021438 -0.021436 13 14 15 16 17 1 C -0.032280 -0.001793 0.001669 -0.001797 0.345298 2 H -0.001794 0.000785 0.000006 -0.000137 -0.021433 3 H -0.001799 -0.000138 0.000006 0.000786 -0.021431 4 H 0.001669 0.000006 -0.000029 0.000006 -0.021437 5 C -0.032274 -0.001796 -0.001797 0.001669 0.345314 6 H 0.001669 0.000006 0.000006 -0.000029 -0.021452 7 H -0.001799 -0.000137 0.000786 0.000006 -0.021434 8 H -0.001795 0.000785 -0.000137 0.000006 -0.021440 9 C -0.032282 0.001669 -0.001795 -0.001798 0.345285 10 H -0.001797 0.000006 -0.000137 0.000786 -0.021430 11 H -0.001796 0.000006 0.000786 -0.000138 -0.021438 12 H 0.001669 -0.000029 0.000006 0.000006 -0.021436 13 C 5.135725 0.377526 0.377527 0.377513 0.345324 14 H 0.377526 0.484044 -0.016353 -0.016356 -0.021446 15 H 0.377527 -0.016353 0.484050 -0.016356 -0.021448 16 H 0.377513 -0.016356 -0.016356 0.484053 -0.021419 17 P 0.345324 -0.021446 -0.021448 -0.021419 13.150446 Mulliken charges: 1 1 C -0.511044 2 H 0.193209 3 H 0.193208 4 H 0.193211 5 C -0.510983 6 H 0.193204 7 H 0.193207 8 H 0.193205 9 C -0.511082 10 H 0.193216 11 H 0.193223 12 H 0.193225 13 C -0.511007 14 H 0.193217 15 H 0.193213 16 H 0.193200 17 P 0.725577 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068585 5 C 0.068632 9 C 0.068582 13 C 0.068624 17 P 0.725577 Electronic spatial extent (au): = 603.0373 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2652 YY= -31.2658 ZZ= -31.2660 XY= 0.0001 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0004 YY= -0.0001 ZZ= -0.0003 XY= 0.0001 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2036 YYY= -0.3790 ZZZ= 0.3434 XYY= 0.7472 XXY= 0.6663 XXZ= 0.2671 XZZ= -0.9504 YZZ= -0.2859 YYZ= -0.6107 XYZ= 1.6270 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.1651 YYYY= -243.5736 ZZZZ= -243.4856 XXXY= 3.2343 XXXZ= 2.6568 YYYX= -2.3640 YYYZ= 4.9014 ZZZX= -3.1487 ZZZY= -4.4468 XXYY= -75.2014 XXZZ= -75.2705 YYZZ= -76.8475 XXYZ= -0.4583 YYXZ= 0.4920 ZZXY= -0.8681 N-N= 2.626963765668D+02 E-N=-1.693610544659D+03 KE= 4.978554895119D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342824 106.043705 2 O -10.376105 15.881686 3 O -10.376101 15.881656 4 O -10.376100 15.881649 5 O -10.376095 15.882360 6 O -6.808250 15.682444 7 O -4.969792 14.704859 8 O -4.969792 14.704857 9 O -4.969791 14.704857 10 O -0.992792 1.499449 11 O -0.890883 1.374225 12 O -0.890878 1.374233 13 O -0.890876 1.374233 14 O -0.732983 1.627732 15 O -0.633782 1.029702 16 O -0.633781 1.029704 17 O -0.633774 1.029702 18 O -0.602298 0.965655 19 O -0.602293 0.965669 20 O -0.578787 1.048172 21 O -0.578787 1.048171 22 O -0.578785 1.048175 23 O -0.539286 1.381609 24 O -0.539283 1.381607 25 O -0.539277 1.381633 26 V -0.110002 1.504149 27 V -0.109991 1.504135 28 V -0.109977 1.504107 29 V -0.101550 0.892839 30 V -0.050913 2.726615 31 V -0.041262 0.829374 32 V -0.041257 0.829380 33 V -0.038263 0.862901 34 V -0.038253 0.862942 35 V -0.038245 0.862943 36 V 0.006380 1.143702 37 V 0.006384 1.143753 38 V 0.006387 1.143760 39 V 0.025579 1.012179 40 V 0.025581 1.012188 41 V 0.025585 1.012203 42 V 0.197247 1.951806 43 V 0.197254 1.951794 44 V 0.197263 1.951760 45 V 0.247611 1.735004 46 V 0.247616 1.735016 47 V 0.296790 1.650640 48 V 0.435761 1.925032 49 V 0.435772 1.925060 50 V 0.435786 1.925189 51 V 0.467309 1.878406 52 V 0.467330 1.878519 53 V 0.467351 1.878608 54 V 0.474042 1.859545 55 V 0.569620 1.890901 56 V 0.569624 1.890900 57 V 0.576894 1.779567 58 V 0.576908 1.779591 59 V 0.576929 1.779583 60 V 0.685468 2.264967 61 V 0.685477 2.265136 62 V 0.685483 2.265040 63 V 0.697367 2.477481 64 V 0.697374 2.477469 65 V 0.697383 2.477469 66 V 0.711060 2.552109 67 V 0.716256 2.657971 68 V 0.716260 2.657966 69 V 0.716265 2.657965 70 V 0.741137 2.422325 71 V 0.741140 2.422324 72 V 0.816227 2.752974 73 V 0.816233 2.752994 74 V 0.816238 2.752968 75 V 1.095718 2.254783 76 V 1.095758 2.254821 77 V 1.095784 2.254858 78 V 1.228259 2.454598 79 V 1.228263 2.454604 80 V 1.228264 2.454603 81 V 1.238381 2.314640 82 V 1.307298 2.554147 83 V 1.307302 2.554153 84 V 1.505838 2.729435 85 V 1.505855 2.729460 86 V 1.505886 2.729500 87 V 1.751215 3.728288 88 V 1.852279 2.841542 89 V 1.852281 2.841540 90 V 1.852283 2.841546 91 V 1.853262 2.835607 92 V 1.874294 3.113353 93 V 1.874302 3.113358 94 V 1.880020 3.197069 95 V 1.880027 3.197069 96 V 1.880028 3.197078 97 V 1.932719 3.277197 98 V 1.932721 3.277188 99 V 1.932722 3.277184 100 V 1.965497 3.591963 101 V 1.965503 3.591966 102 V 1.965515 3.591994 103 V 2.146903 3.208798 104 V 2.146908 3.208804 105 V 2.146912 3.208805 106 V 2.191234 3.328168 107 V 2.191246 3.328175 108 V 2.191253 3.328205 109 V 2.194251 3.379494 110 V 2.194258 3.379505 111 V 2.419561 3.507138 112 V 2.474983 3.540341 113 V 2.474990 3.540355 114 V 2.474997 3.540363 115 V 2.611427 3.784049 116 V 2.611428 3.784048 117 V 2.653730 3.780667 118 V 2.653735 3.780669 119 V 2.653737 3.780671 120 V 2.673938 3.825476 121 V 2.673945 3.825482 122 V 2.673954 3.825492 123 V 2.958408 5.191306 124 V 3.006672 4.925952 125 V 3.006678 4.925961 126 V 3.006682 4.925964 127 V 3.224618 5.073456 128 V 3.224625 5.073462 129 V 3.224630 5.073467 130 V 3.243387 5.076313 131 V 3.243396 5.076328 132 V 3.251578 5.055442 133 V 3.251579 5.055437 134 V 3.251584 5.055440 135 V 3.349733 10.516859 136 V 4.262526 9.986653 137 V 4.273467 10.005225 138 V 4.273484 10.005251 139 V 4.273490 10.005248 Total kinetic energy from orbitals= 4.978554895119D+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: JakeHooton_PMe4_NBO_631Gdp_popfull Storage needed: 58986 in NPA, 78009 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25523 2 C 1 S Val( 2S) 1.20595 -0.52899 3 C 1 S Ryd( 3S) 0.00142 1.00829 4 C 1 S Ryd( 4S) 0.00001 4.10829 5 C 1 px Val( 2p) 1.26216 -0.32526 6 C 1 px Ryd( 3p) 0.00179 0.48252 7 C 1 py Val( 2p) 1.27890 -0.31835 8 C 1 py Ryd( 3p) 0.00151 0.48879 9 C 1 pz Val( 2p) 1.30500 -0.30758 10 C 1 pz Ryd( 3p) 0.00108 0.49859 11 C 1 dxy Ryd( 3d) 0.00108 2.13575 12 C 1 dxz Ryd( 3d) 0.00075 2.23211 13 C 1 dyz Ryd( 3d) 0.00068 2.18203 14 C 1 dx2y2 Ryd( 3d) 0.00011 1.80976 15 C 1 dz2 Ryd( 3d) 0.00039 1.86802 16 H 2 S Val( 1S) 0.70115 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49630 18 H 2 px Ryd( 2p) 0.00017 2.34179 19 H 2 py Ryd( 2p) 0.00011 2.21598 20 H 2 pz Ryd( 2p) 0.00020 2.53817 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) 0.00011 2.23606 24 H 3 py Ryd( 2p) 0.00025 2.55614 25 H 3 pz Ryd( 2p) 0.00013 2.30377 26 H 4 S Val( 1S) 0.70115 -0.07623 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00019 2.37878 29 H 4 py Ryd( 2p) 0.00013 2.30194 30 H 4 pz Ryd( 2p) 0.00017 2.41523 31 C 5 S Cor( 1S) 1.99942 -10.25523 32 C 5 S Val( 2S) 1.20595 -0.52899 33 C 5 S Ryd( 3S) 0.00142 1.00831 34 C 5 S Ryd( 4S) 0.00001 4.10830 35 C 5 px Val( 2p) 1.29940 -0.30988 36 C 5 px Ryd( 3p) 0.00117 0.49650 37 C 5 py Val( 2p) 1.25411 -0.32858 38 C 5 py Ryd( 3p) 0.00193 0.47951 39 C 5 pz Val( 2p) 1.29255 -0.31271 40 C 5 pz Ryd( 3p) 0.00129 0.49392 41 C 5 dxy Ryd( 3d) 0.00084 2.19971 42 C 5 dxz Ryd( 3d) 0.00077 2.26447 43 C 5 dyz Ryd( 3d) 0.00087 2.09337 44 C 5 dx2y2 Ryd( 3d) 0.00028 1.79495 45 C 5 dz2 Ryd( 3d) 0.00026 1.87518 46 H 6 S Val( 1S) 0.70115 -0.07623 47 H 6 S Ryd( 2S) 0.00056 0.49630 48 H 6 px Ryd( 2p) 0.00016 2.38345 49 H 6 py Ryd( 2p) 0.00017 2.31493 50 H 6 pz Ryd( 2p) 0.00016 2.39760 51 H 7 S Val( 1S) 0.70115 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49631 53 H 7 px Ryd( 2p) 0.00019 2.48786 54 H 7 py Ryd( 2p) 0.00020 2.38796 55 H 7 pz Ryd( 2p) 0.00010 2.22014 56 H 8 S Val( 1S) 0.70115 -0.07623 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00015 2.34662 59 H 8 py Ryd( 2p) 0.00010 2.19720 60 H 8 pz Ryd( 2p) 0.00024 2.55215 61 C 9 S Cor( 1S) 1.99942 -10.25523 62 C 9 S Val( 2S) 1.20595 -0.52899 63 C 9 S Ryd( 3S) 0.00142 1.00830 64 C 9 S Ryd( 4S) 0.00001 4.10829 65 C 9 px Val( 2p) 1.28608 -0.31539 66 C 9 px Ryd( 3p) 0.00139 0.49150 67 C 9 py Val( 2p) 1.30521 -0.30749 68 C 9 py Ryd( 3p) 0.00108 0.49864 69 C 9 pz Val( 2p) 1.25480 -0.32831 70 C 9 pz Ryd( 3p) 0.00192 0.47974 71 C 9 dxy Ryd( 3d) 0.00075 2.27087 72 C 9 dxz Ryd( 3d) 0.00103 2.14125 73 C 9 dyz Ryd( 3d) 0.00068 2.14811 74 C 9 dx2y2 Ryd( 3d) 0.00028 1.84743 75 C 9 dz2 Ryd( 3d) 0.00027 1.82002 76 H 10 S Val( 1S) 0.70115 -0.07624 77 H 10 S Ryd( 2S) 0.00056 0.49629 78 H 10 px Ryd( 2p) 0.00012 2.25629 79 H 10 py Ryd( 2p) 0.00021 2.54270 80 H 10 pz Ryd( 2p) 0.00016 2.29698 81 H 11 S Val( 1S) 0.70114 -0.07623 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00022 2.50326 84 H 11 py Ryd( 2p) 0.00016 2.39399 85 H 11 pz Ryd( 2p) 0.00010 2.19872 86 H 12 S Val( 1S) 0.70114 -0.07623 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00015 2.36484 89 H 12 py Ryd( 2p) 0.00013 2.32194 90 H 12 pz Ryd( 2p) 0.00020 2.40918 91 C 13 S Cor( 1S) 1.99942 -10.25524 92 C 13 S Val( 2S) 1.20596 -0.52899 93 C 13 S Ryd( 3S) 0.00142 1.00830 94 C 13 S Ryd( 4S) 0.00001 4.10829 95 C 13 px Val( 2p) 1.28043 -0.31772 96 C 13 px Ryd( 3p) 0.00149 0.48936 97 C 13 py Val( 2p) 1.28987 -0.31382 98 C 13 py Ryd( 3p) 0.00133 0.49291 99 C 13 pz Val( 2p) 1.27576 -0.31964 100 C 13 pz Ryd( 3p) 0.00157 0.48764 101 C 13 dxy Ryd( 3d) 0.00086 2.21969 102 C 13 dxz Ryd( 3d) 0.00096 2.17639 103 C 13 dyz Ryd( 3d) 0.00081 2.13159 104 C 13 dx2y2 Ryd( 3d) 0.00019 1.83476 105 C 13 dz2 Ryd( 3d) 0.00019 1.86521 106 H 14 S Val( 1S) 0.70114 -0.07623 107 H 14 S Ryd( 2S) 0.00056 0.49627 108 H 14 px Ryd( 2p) 0.00013 2.32669 109 H 14 py Ryd( 2p) 0.00010 2.21828 110 H 14 pz Ryd( 2p) 0.00025 2.55099 111 H 15 S Val( 1S) 0.70115 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49630 113 H 15 px Ryd( 2p) 0.00023 2.50260 114 H 15 py Ryd( 2p) 0.00015 2.37629 115 H 15 pz Ryd( 2p) 0.00011 2.21709 116 H 16 S Val( 1S) 0.70115 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49631 118 H 16 px Ryd( 2p) 0.00012 2.25546 119 H 16 py Ryd( 2p) 0.00024 2.55646 120 H 16 pz Ryd( 2p) 0.00012 2.28401 121 P 17 S Cor( 1S) 2.00000 -76.49149 122 P 17 S Cor( 2S) 1.99865 -7.46659 123 P 17 S Val( 3S) 1.03674 -0.56875 124 P 17 S Ryd( 4S) 0.00204 0.50119 125 P 17 S Ryd( 5S) 0.00000 3.25262 126 P 17 px Cor( 2p) 1.99983 -4.96017 127 P 17 px Val( 3p) 0.75036 -0.24736 128 P 17 px Ryd( 4p) 0.00056 0.22896 129 P 17 py Cor( 2p) 1.99983 -4.96017 130 P 17 py Val( 3p) 0.75035 -0.24736 131 P 17 py Ryd( 4p) 0.00056 0.22893 132 P 17 pz Cor( 2p) 1.99983 -4.96017 133 P 17 pz Val( 3p) 0.75036 -0.24737 134 P 17 pz Ryd( 4p) 0.00056 0.22893 135 P 17 dxy Ryd( 3d) 0.01087 0.86304 136 P 17 dxz Ryd( 3d) 0.01083 0.86159 137 P 17 dyz Ryd( 3d) 0.00991 0.83127 138 P 17 dx2y2 Ryd( 3d) 0.00543 0.68275 139 P 17 dz2 Ryd( 3d) 0.00593 0.69933 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 -1.06026 1.99942 5.05201 0.00883 7.06026 H 2 0.29781 0.00000 0.70115 0.00104 0.70219 H 3 0.29781 0.00000 0.70115 0.00104 0.70219 H 4 0.29781 0.00000 0.70115 0.00104 0.70219 C 5 -1.06027 1.99942 5.05202 0.00883 7.06027 H 6 0.29781 0.00000 0.70115 0.00104 0.70219 H 7 0.29781 0.00000 0.70115 0.00104 0.70219 H 8 0.29781 0.00000 0.70115 0.00104 0.70219 C 9 -1.06030 1.99942 5.05205 0.00883 7.06030 H 10 0.29781 0.00000 0.70115 0.00104 0.70219 H 11 0.29781 0.00000 0.70114 0.00104 0.70219 H 12 0.29781 0.00000 0.70114 0.00104 0.70219 C 13 -1.06026 1.99942 5.05201 0.00883 7.06026 H 14 0.29781 0.00000 0.70114 0.00104 0.70219 H 15 0.29781 0.00000 0.70115 0.00104 0.70219 H 16 0.29781 0.00000 0.70115 0.00104 0.70219 P 17 1.66737 9.99814 3.28781 0.04668 13.33263 ======================================================================= * Total * 1.00000 17.99581 31.90966 0.09453 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90966 ( 99.7177% of 32) Natural Minimal Basis 49.90547 ( 99.8109% of 50) Natural Rydberg Basis 0.09453 ( 0.1891% 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 49.72315 0.27685 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 31.72735 ( 99.148% of 32) ================== ============================ Total Lewis 49.72315 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22652 ( 0.453% of 50) Rydberg non-Lewis 0.05033 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27685 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4716 0.0150 0.2947 0.0128 -0.6641 0.0096 0.0050 -0.0132 -0.0071 0.0026 0.0132 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0137 -0.0091 0.0147 2. (1.98384) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0071 0.0005 -0.3562 0.0173 0.6691 0.0118 0.4191 0.0066 -0.0135 -0.0087 0.0119 -0.0025 -0.0051 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0061 -0.0180 -0.0112 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5114 0.0149 -0.4403 0.0148 0.5431 0.0063 -0.0103 0.0111 -0.0137 -0.0035 -0.0001 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0146 0.0085 -0.0141 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.58%) 0.7719* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.6229 -0.0114 0.5203 -0.0095 0.2962 -0.0054 -0.0218 -0.0124 -0.0104 -0.0040 0.0094 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.6208 0.0009 0.0000 -0.5185 0.0007 0.0000 -0.2952 0.0004 -0.0694 -0.0395 -0.0330 -0.0126 0.0299 5. (1.98384) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5112 0.0080 -0.4422 -0.0163 0.5417 -0.0124 -0.0086 0.0144 -0.0096 0.0020 0.0072 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0136 0.0131 -0.0113 6. (1.98384) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.6237 -0.0110 0.5222 0.0161 0.2977 0.0102 -0.0140 -0.0077 -0.0058 -0.0081 0.0087 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0135 -0.0151 -0.0087 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 0.4988 -0.0071 0.0005 0.4711 0.0081 0.2935 -0.0183 -0.6650 -0.0092 0.0083 -0.0135 -0.0123 -0.0010 0.0052 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0126 -0.0044 0.0175 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.58%) 0.7719* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.3563 0.0065 0.6667 -0.0122 0.4183 -0.0077 -0.0160 -0.0100 0.0188 -0.0107 -0.0043 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.3551 -0.0005 0.0000 -0.6645 0.0010 0.0000 -0.4169 0.0006 -0.0509 -0.0319 0.0598 -0.0340 -0.0137 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 -0.0071 0.0005 -0.3577 -0.0113 0.6677 -0.0095 0.4202 0.0162 -0.0101 -0.0055 0.0109 -0.0120 -0.0060 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0104 -0.0148 -0.0126 10. (1.98384) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0071 -0.0005 0.6249 0.0106 0.5217 0.0063 0.2960 -0.0182 -0.0141 -0.0111 -0.0100 -0.0022 0.0017 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0167 -0.0136 -0.0045 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 -0.0071 0.0005 0.5102 -0.0137 -0.4417 -0.0065 0.5431 0.0159 -0.0121 0.0124 -0.0095 0.0060 -0.0019 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0103 0.0117 -0.0155 12. (1.98031) BD ( 1) C 9 - P 17 ( 59.58%) 0.7719* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4695 -0.0086 0.2938 -0.0054 -0.6632 0.0122 0.0093 -0.0210 -0.0131 0.0045 0.0111 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4679 0.0007 0.0000 -0.2928 0.0004 0.0000 0.6609 -0.0009 0.0295 -0.0667 -0.0417 0.0144 0.0354 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 0.4988 -0.0070 0.0005 0.4696 -0.0146 0.2952 0.0107 -0.6653 -0.0124 0.0057 -0.0163 -0.0074 0.0076 0.0044 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0092 -0.0088 0.0180 14. (1.98384) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.6249 0.0117 0.5208 -0.0130 0.2977 0.0134 -0.0165 -0.0067 -0.0055 0.0022 0.0088 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0169 -0.0107 -0.0092 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 -0.0071 0.0005 -0.3579 -0.0124 0.6686 0.0097 0.4185 -0.0153 -0.0092 -0.0064 0.0157 -0.0073 0.0022 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0105 -0.0177 -0.0079 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.58%) 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 0.5099 -0.0094 -0.4402 0.0081 0.5410 -0.0099 -0.0151 0.0186 -0.0161 0.0022 0.0026 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.5081 0.0007 0.0000 0.4388 -0.0006 0.0000 -0.5392 0.0008 -0.0481 0.0591 -0.0510 0.0071 0.0082 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 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 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0133 0.4335 0.0111 0.3605 0.0063 0.2063 0.1253 0.0710 0.0597 0.0225 -0.0540 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0010 0.0001 -0.0045 -0.6147 0.0055 0.7342 0.0001 0.0053 -0.0172 0.1184 -0.1604 0.2058 0.0252 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0004 0.0000 0.0019 0.2488 0.0016 0.2147 -0.0067 -0.8994 -0.1449 0.2030 0.1272 -0.0367 0.0567 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0478 0.0205 -0.5422 0.0171 -0.4529 0.0098 -0.2578 0.3360 0.1913 0.1598 0.0608 -0.1446 30. (0.00003) RY*( 5) C 1 s( 28.36%)p 0.21( 5.97%)d 2.32( 65.67%) 31. (0.00000) RY*( 6) C 1 s( 84.55%)p 0.02( 1.31%)d 0.17( 14.13%) 32. (0.00001) RY*( 7) C 1 s( 0.11%)p71.15( 7.72%)d99.99( 92.18%) 33. (0.00001) RY*( 8) C 1 s( 2.16%)p 2.14( 4.62%)d43.11( 93.22%) 34. (0.00001) RY*( 9) C 1 s( 0.29%)p14.74( 4.30%)d99.99( 95.40%) 35. (0.00000) RY*(10) C 1 s( 0.09%)p 0.71( 0.07%)d99.99( 99.84%) 36. (0.00059) RY*( 1) H 2 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.1341 -0.1188 -0.1244 37. (0.00006) RY*( 2) H 2 s( 3.44%)p28.09( 96.56%) 38. (0.00005) RY*( 3) H 2 s( 1.14%)p86.55( 98.86%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.1906 -0.0933 -0.0505 41. (0.00007) RY*( 2) H 3 s( 4.58%)p20.83( 95.42%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.1314 -0.1689 -0.0420 45. (0.00007) RY*( 2) H 4 s( 4.58%)p20.85( 95.42%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7797 0.0565 0.0076 0.2461 -0.0142 -0.4633 -0.0089 -0.2918 -0.0922 -0.0576 0.1074 -0.0612 -0.0248 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0011 0.0001 0.0062 0.8384 0.0034 0.4619 -0.0002 -0.0237 0.1513 0.1545 0.1232 -0.1286 -0.0672 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0011 0.0001 0.0018 0.2422 -0.0030 -0.3968 0.0062 0.8371 0.1604 -0.1499 0.1148 0.0451 0.1402 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0478 0.0117 -0.3102 -0.0219 0.5803 -0.0138 0.3641 -0.2463 -0.1545 0.2892 -0.1646 -0.0663 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.18%)p 1.39( 7.20%)d16.92( 87.63%) 54. (0.00001) RY*( 7) C 5 s( 1.85%)p 3.03( 5.62%)d49.99( 92.53%) 55. (0.00001) RY*( 8) C 5 s( 6.49%)p 0.93( 6.04%)d13.48( 87.48%) 56. (0.00001) RY*( 9) C 5 s( 1.86%)p 1.46( 2.72%)d51.26( 95.42%) 57. (0.00001) RY*(10) C 5 s( 0.28%)p 8.67( 2.43%)d99.99( 97.29%) 58. (0.00059) RY*( 1) H 6 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0602 0.1478 0.1486 59. (0.00007) RY*( 2) H 6 s( 4.58%)p20.84( 95.42%) 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.1377 0.1423 0.0913 63. (0.00007) RY*( 2) H 7 s( 4.58%)p20.85( 95.42%) 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0630 0.1980 0.0663 67. (0.00007) RY*( 2) H 8 s( 4.58%)p20.84( 95.42%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 -0.0100 -0.3255 -0.0063 -0.2046 0.0141 0.4610 0.0533 -0.1204 -0.0751 0.0259 0.0638 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 0.0000 -0.0026 -0.3503 0.0065 0.8798 0.0011 0.1423 0.1173 0.1577 -0.2050 -0.0412 -0.0256 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0004 0.0000 -0.0054 -0.7239 -0.0014 -0.1917 -0.0044 -0.5969 -0.1893 0.0471 -0.0802 -0.0731 0.1820 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0478 -0.0155 0.4086 -0.0097 0.2557 0.0218 -0.5772 0.1430 -0.3228 -0.2021 0.0695 0.1715 74. (0.00003) RY*( 5) C 9 s( 28.36%)p 0.21( 5.97%)d 2.32( 65.67%) 75. (0.00001) RY*( 6) C 9 s( 2.58%)p 2.04( 5.26%)d35.78( 92.17%) 76. (0.00000) RY*( 7) C 9 s( 79.65%)p 0.02( 1.77%)d 0.23( 18.58%) 77. (0.00001) RY*( 8) C 9 s( 3.17%)p 2.14( 6.78%)d28.45( 90.06%) 78. (0.00000) RY*( 9) C 9 s( 0.23%)p 1.81( 0.41%)d99.99( 99.36%) 79. (0.00001) RY*(10) C 9 s( 1.59%)p 2.39( 3.80%)d59.67( 94.62%) 80. (0.00059) RY*( 1) H 10 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.1009 0.1240 -0.1483 81. (0.00007) RY*( 2) H 10 s( 4.58%)p20.84( 95.42%) 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.0827 0.0428 -0.1972 85. (0.00007) RY*( 2) H 11 s( 4.58%)p20.84( 95.42%) 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 0.9759 0.1601 0.0483 -0.1399 89. (0.00007) RY*( 2) H 12 s( 4.58%)p20.85( 95.42%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 -0.0109 -0.3541 0.0094 0.3047 -0.0115 -0.3770 -0.0871 0.1064 -0.0919 0.0126 0.0144 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 0.0000 0.0037 0.5009 0.0059 0.7970 0.0013 0.1755 0.1346 0.1758 0.0967 0.1567 -0.0087 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0010 0.0001 -0.0044 -0.5889 0.0016 0.2104 0.0054 0.7251 0.1519 -0.0286 -0.1452 0.0022 0.1952 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0478 -0.0168 0.4438 0.0145 -0.3833 -0.0178 0.4709 -0.2327 0.2861 -0.2469 0.0343 0.0394 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 4.70%)p 1.34( 6.29%)d18.93( 89.01%) 98. (0.00001) RY*( 7) C 13 s( 6.48%)p 0.97( 6.31%)d13.46( 87.22%) 99. (0.00001) RY*( 8) C 13 s( 4.31%)p 1.24( 5.33%)d20.95( 90.36%) 100. (0.00001) RY*( 9) C 13 s( 0.06%)p37.20( 2.36%)d99.99( 97.57%) 101. (0.00001) RY*(10) C 13 s( 0.10%)p36.18( 3.70%)d99.99( 96.20%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.1681 -0.0973 0.0990 103. (0.00007) RY*( 2) H 14 s( 4.58%)p20.85( 95.42%) 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.0935 -0.1530 0.1241 107. (0.00007) RY*( 2) H 15 s( 4.58%)p20.84( 95.42%) 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.1117 -0.0719 0.1729 111. (0.00007) RY*( 2) H 16 s( 4.58%)p20.84( 95.42%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.42( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0306 -0.0352 0.0000 -0.0460 -0.0527 0.0000 -0.0904 -0.1038 0.9503 -0.0135 -0.0185 0.2615 -0.0451 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.40( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0228 -0.0263 0.0000 -0.0889 -0.1020 0.0000 0.0530 0.0609 -0.0214 0.9469 -0.0102 0.0800 -0.2653 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.45( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0989 -0.1134 0.0000 0.0348 0.0399 0.0000 0.0158 0.0180 0.0662 -0.0706 0.8782 -0.2452 -0.3650 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 -0.0002 0.0000 0.0000 0.0002 -0.2513 -0.0834 0.2675 0.9264 -0.0083 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 0.0001 0.0001 0.0686 0.2592 0.3690 -0.0566 0.8881 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0001 -0.0001 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 -0.0001 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0002 0.0000 -0.0116 0.9926 0.0996 -0.0584 -0.0175 0.0268 0.0182 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 0.9926 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0014 0.0409 0.0163 0.0995 -0.0166 -0.0504 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0003 0.0456 0.0995 -0.0373 0.0322 -0.0152 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 -0.4716 -0.0150 -0.2947 -0.0128 0.6641 -0.0096 -0.0050 0.0132 0.0071 -0.0026 -0.0132 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0137 0.0091 -0.0147 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 0.0071 -0.0005 0.3562 -0.0173 -0.6691 -0.0118 -0.4191 -0.0066 0.0135 0.0087 -0.0119 0.0025 0.0051 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0061 0.0180 0.0112 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 -0.5114 -0.0149 0.4403 -0.0148 -0.5431 -0.0063 0.0103 -0.0111 0.0137 0.0035 0.0001 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0146 -0.0085 0.0141 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.42%) 0.6358* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.6229 0.0114 -0.5203 0.0095 -0.2962 0.0054 0.0218 0.0124 0.0104 0.0040 -0.0094 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.6208 -0.0009 0.0000 0.5185 -0.0007 0.0000 0.2952 -0.0004 0.0694 0.0395 0.0330 0.0126 -0.0299 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 -0.5112 -0.0080 0.4422 0.0163 -0.5417 0.0124 0.0086 -0.0144 0.0096 -0.0020 -0.0072 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0136 -0.0131 0.0113 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 -0.6237 0.0110 -0.5222 -0.0161 -0.2977 -0.0102 0.0140 0.0077 0.0058 0.0081 -0.0087 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0135 0.0151 0.0087 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 -0.4988 0.0071 -0.0005 -0.4711 -0.0081 -0.2935 0.0183 0.6650 0.0092 -0.0083 0.0135 0.0123 0.0010 -0.0052 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0126 0.0044 -0.0175 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.42%) 0.6358* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.3563 -0.0065 -0.6667 0.0122 -0.4183 0.0077 0.0160 0.0100 -0.0188 0.0107 0.0043 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.3551 0.0005 0.0000 0.6645 -0.0010 0.0000 0.4169 -0.0006 0.0509 0.0319 -0.0598 0.0340 0.0137 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 0.0071 -0.0005 0.3577 0.0113 -0.6677 0.0095 -0.4202 -0.0162 0.0101 0.0055 -0.0109 0.0120 0.0060 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0104 0.0148 0.0126 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 -0.0071 0.0005 -0.6249 -0.0106 -0.5217 -0.0063 -0.2960 0.0182 0.0141 0.0111 0.0100 0.0022 -0.0017 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0167 0.0136 0.0045 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 0.0071 -0.0005 -0.5102 0.0137 0.4417 0.0065 -0.5431 -0.0159 0.0121 -0.0124 0.0095 -0.0060 0.0019 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0103 -0.0117 0.0155 135. (0.04345) BD*( 1) C 9 - P 17 ( 40.42%) 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 -0.4695 0.0086 -0.2938 0.0054 0.6632 -0.0122 -0.0093 0.0210 0.0131 -0.0045 -0.0111 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4679 -0.0007 0.0000 0.2928 -0.0004 0.0000 -0.6609 0.0009 -0.0295 0.0667 0.0417 -0.0144 -0.0354 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 -0.4988 0.0070 -0.0005 -0.4696 0.0146 -0.2952 -0.0107 0.6653 0.0124 -0.0057 0.0163 0.0074 -0.0076 -0.0044 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0092 0.0088 -0.0180 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 -0.6249 -0.0117 -0.5208 0.0130 -0.2977 -0.0134 0.0165 0.0067 0.0055 -0.0022 -0.0088 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0169 0.0107 0.0092 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 0.0071 -0.0005 0.3579 0.0124 -0.6686 -0.0097 -0.4185 0.0153 0.0092 0.0064 -0.0157 0.0073 -0.0022 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0105 0.0177 0.0079 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.42%) 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 -0.5099 0.0094 0.4402 -0.0081 -0.5410 0.0099 0.0151 -0.0186 0.0161 -0.0022 -0.0026 ( 59.58%) -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 0.5081 -0.0007 0.0000 -0.4388 0.0006 0.0000 0.5392 -0.0008 0.0481 -0.0591 0.0510 -0.0071 -0.0082 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 2 139.7 32.1 138.7 32.3 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 61.0 117.6 60.8 116.5 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 51.1 319.8 50.9 321.1 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 51.6 319.0 52.6 318.5 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 110.3 220.3 110.7 221.3 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 140.3 31.4 140.7 29.9 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 60.7 118.5 60.0 119.3 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 109.6 219.8 108.6 219.7 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 50.9 318.8 50.1 317.9 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 140.4 32.6 141.0 33.9 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 110.3 219.5 110.9 218.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 61.5 118.3 62.4 118.6 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - 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 /133. BD*( 1) C 9 - H 11 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 /139. BD*( 1) C 13 - 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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - 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 /130. BD*( 1) C 5 - H 8 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 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 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 /121. RY*( 8) P 17 0.63 10.49 0.073 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 0.72 10.49 0.078 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 /120. RY*( 7) P 17 0.72 10.49 0.077 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98384 -0.69149 135(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69150 131(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69149 139(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78617 135(g),131(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69149 139(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69148 127(v) 7. BD ( 1) C 5 - H 8 1.98385 -0.69149 135(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78616 127(g),135(g),139(g),132(v) 138(v),125(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69149 131(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69149 127(v) 11. BD ( 1) C 9 - H 12 1.98385 -0.69149 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78617 127(g),131(g),139(g),136(v) 130(v),124(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69150 135(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69149 127(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69149 131(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78617 131(g),135(g),127(g),128(v) 134(v),126(v) 17. CR ( 1) C 1 1.99942 -10.25522 121(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25522 122(v),58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25522 120(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25522 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49148 22. CR ( 2) P 17 1.99865 -7.46634 127(g),135(g),139(g),131(g) 23. CR ( 3) P 17 1.99983 -4.96017 24. CR ( 4) P 17 1.99983 -4.96017 25. CR ( 5) P 17 1.99983 -4.96017 26. RY*( 1) C 1 0.00114 0.96573 27. RY*( 2) C 1 0.00094 0.65360 28. RY*( 3) C 1 0.00094 0.65350 29. RY*( 4) C 1 0.00016 0.83831 30. RY*( 5) C 1 0.00003 2.13140 31. RY*( 6) C 1 0.00000 3.63987 32. RY*( 7) C 1 0.00001 2.08368 33. RY*( 8) C 1 0.00001 2.12812 34. RY*( 9) C 1 0.00001 1.75726 35. RY*( 10) C 1 0.00000 1.95240 36. RY*( 1) H 2 0.00059 0.56875 37. RY*( 2) H 2 0.00006 2.08207 38. RY*( 3) H 2 0.00005 2.12103 39. RY*( 4) H 2 0.00000 2.81566 40. RY*( 1) H 3 0.00059 0.56875 41. RY*( 2) H 3 0.00007 2.06268 42. RY*( 3) H 3 0.00005 2.14042 43. RY*( 4) H 3 0.00000 2.81568 44. RY*( 1) H 4 0.00059 0.56870 45. RY*( 2) H 4 0.00007 2.06271 46. RY*( 3) H 4 0.00005 2.14042 47. RY*( 4) H 4 0.00000 2.81567 48. RY*( 1) C 5 0.00114 0.96578 49. RY*( 2) C 5 0.00094 0.65363 50. RY*( 3) C 5 0.00094 0.65369 51. RY*( 4) C 5 0.00016 0.83825 52. RY*( 5) C 5 0.00001 4.05536 53. RY*( 6) C 5 0.00001 1.99953 54. RY*( 7) C 5 0.00001 2.12469 55. RY*( 8) C 5 0.00001 1.92610 56. RY*( 9) C 5 0.00001 1.74746 57. RY*( 10) C 5 0.00001 1.83946 58. RY*( 1) H 6 0.00059 0.56871 59. RY*( 2) H 6 0.00007 2.06271 60. RY*( 3) H 6 0.00005 2.14043 61. RY*( 4) H 6 0.00000 2.81569 62. RY*( 1) H 7 0.00059 0.56871 63. RY*( 2) H 7 0.00007 2.06272 64. RY*( 3) H 7 0.00005 2.14043 65. RY*( 4) H 7 0.00000 2.81567 66. RY*( 1) H 8 0.00059 0.56872 67. RY*( 2) H 8 0.00007 2.06269 68. RY*( 3) H 8 0.00005 2.14043 69. RY*( 4) H 8 0.00000 2.81568 70. RY*( 1) C 9 0.00114 0.96570 71. RY*( 2) C 9 0.00094 0.65356 72. RY*( 3) C 9 0.00094 0.65351 73. RY*( 4) C 9 0.00016 0.83836 74. RY*( 5) C 9 0.00003 2.13128 75. RY*( 6) C 9 0.00001 2.17778 76. RY*( 7) C 9 0.00000 3.53536 77. RY*( 8) C 9 0.00001 2.12961 78. RY*( 9) C 9 0.00000 1.94235 79. RY*( 10) C 9 0.00001 1.77636 80. RY*( 1) H 10 0.00059 0.56872 81. RY*( 2) H 10 0.00007 2.06270 82. RY*( 3) H 10 0.00005 2.14043 83. RY*( 4) H 10 0.00000 2.81568 84. RY*( 1) H 11 0.00059 0.56871 85. RY*( 2) H 11 0.00007 2.06271 86. RY*( 3) H 11 0.00005 2.14043 87. RY*( 4) H 11 0.00000 2.81568 88. RY*( 1) H 12 0.00059 0.56869 89. RY*( 2) H 12 0.00007 2.06272 90. RY*( 3) H 12 0.00005 2.14043 91. RY*( 4) H 12 0.00000 2.81568 92. RY*( 1) C 13 0.00114 0.96574 93. RY*( 2) C 13 0.00094 0.65360 94. RY*( 3) C 13 0.00094 0.65368 95. RY*( 4) C 13 0.00016 0.83830 96. RY*( 5) C 13 0.00001 4.05537 97. RY*( 6) C 13 0.00001 2.03637 98. RY*( 7) C 13 0.00001 1.98597 99. RY*( 8) C 13 0.00001 1.99516 100. RY*( 9) C 13 0.00001 1.80614 101. RY*( 10) C 13 0.00001 1.81356 102. RY*( 1) H 14 0.00059 0.56867 103. RY*( 2) H 14 0.00007 2.06272 104. RY*( 3) H 14 0.00005 2.14043 105. RY*( 4) H 14 0.00000 2.81568 106. RY*( 1) H 15 0.00059 0.56873 107. RY*( 2) H 15 0.00007 2.06270 108. RY*( 3) H 15 0.00005 2.14042 109. RY*( 4) H 15 0.00000 2.81568 110. RY*( 1) H 16 0.00059 0.56872 111. RY*( 2) H 16 0.00007 2.06269 112. RY*( 3) H 16 0.00005 2.14042 113. RY*( 4) H 16 0.00000 2.81567 114. RY*( 1) P 17 0.00546 0.85510 115. RY*( 2) P 17 0.00546 0.85510 116. RY*( 3) P 17 0.00546 0.85509 117. RY*( 4) P 17 0.00448 0.65135 118. RY*( 5) P 17 0.00448 0.65134 119. RY*( 6) P 17 0.00204 0.50092 120. RY*( 7) P 17 0.00048 0.22993 121. RY*( 8) P 17 0.00048 0.22994 122. RY*( 9) P 17 0.00048 0.22992 123. RY*( 10) P 17 0.00000 3.25262 124. BD*( 1) C 1 - H 2 0.00439 0.27763 125. BD*( 1) C 1 - H 3 0.00439 0.27764 126. BD*( 1) C 1 - H 4 0.00439 0.27763 127. BD*( 1) C 1 - P 17 0.04345 0.03237 128. BD*( 1) C 5 - H 6 0.00439 0.27764 129. BD*( 1) C 5 - H 7 0.00439 0.27763 130. BD*( 1) C 5 - H 8 0.00439 0.27764 131. BD*( 1) C 5 - P 17 0.04345 0.03238 132. BD*( 1) C 9 - H 10 0.00439 0.27763 133. BD*( 1) C 9 - H 11 0.00439 0.27763 134. BD*( 1) C 9 - H 12 0.00439 0.27764 135. BD*( 1) C 9 - P 17 0.04345 0.03239 136. BD*( 1) C 13 - H 14 0.00439 0.27765 137. BD*( 1) C 13 - H 15 0.00439 0.27764 138. BD*( 1) C 13 - H 16 0.00439 0.27761 139. BD*( 1) C 13 - P 17 0.04345 0.03237 ------------------------------- Total Lewis 49.72315 ( 99.4463%) Valence non-Lewis 0.22652 ( 0.4530%) Rydberg non-Lewis 0.05033 ( 0.1007%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-266|SP|RB3LYP|6-31G(d,p)|C4H12P1(1+)|JRH111 |16-Oct-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||J akeHooton_PMe4_NBO_631Gdp_popfull||1,1|C,0,-1.30961121,1.09365064,-0.6 2272464|H,0,-1.9089824,1.46924982,0.21088453|H,0,-0.86655718,1.9407934 ,-1.15306681|H,0,-1.95905186,0.5438459,-1.30914147|C,0,-0.74904747,-1. 40156871,0.87942671|H,0,-1.39581147,-1.96428105,0.20099228|H,0,0.03325 852,-2.06488434,1.2579024|H,0,-1.34543464,-1.03791312,1.72043506|C,0,0 .9868971,-0.617604,-1.39405538|H,0,1.4413588,0.22059071,-1.9289529|H,0 ,1.77795911,-1.27705451,-1.02721699|H,0,0.3486464,-1.17632284,-2.08375 689|C,0,1.0717684,0.92550937,1.13736678|H,0,0.4848966,1.30104643,1.979 84543|H,0,1.86310124,0.27361869,1.51690191|H,0,1.52685058,1.77129948,0 .6150856|P,0,-0.0000183,0.00000584,0.00000047||Version=EM64W-G09RevD.0 1|State=1-A|HF=-500.8269642|RMSD=4.454e-009|Dipole=0.0000031,0.0001122 ,-0.0000068|Quadrupole=0.0003167,-0.0000954,-0.0002213,-0.0000675,-0.0 000159,0.000189|PG=C01 [X(C4H12P1)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 19:11:23 2013.