Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69527/Gau-25377.inp -scrdir=/home/scan-user-1/run/69527/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25378. 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. 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 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: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3654809.cx1b/rwf ---------------------------------------------------- # 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; ------- P2stopt ------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.52395 -2.73427 1.48293 H 4.61721 -2.72838 1.48773 H 3.16244 -1.70258 1.49319 H 3.16658 -3.24598 2.38049 C 1.10084 -3.58977 0. H 0.72734 -2.5623 0.00067 H 0.7287 -4.10333 -0.89049 H 0.7287 -4.10449 0.88983 C 3.52257 -5.30207 -0.00013 H 3.16255 -5.82497 -0.89021 H 4.61578 -5.31007 -0.00029 H 3.1628 -5.82501 0.89004 C 3.52394 -2.73404 -1.4828 H 3.16219 -1.70244 -1.49306 H 4.61719 -2.7279 -1.48746 H 3.1668 -3.2458 -2.38042 P 2.91699 -3.5894 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.523954 -2.734269 1.482930 2 1 0 4.617206 -2.728382 1.487731 3 1 0 3.162443 -1.702577 1.493193 4 1 0 3.166579 -3.245983 2.380487 5 6 0 1.100839 -3.589767 0.000002 6 1 0 0.727336 -2.562300 0.000666 7 1 0 0.728705 -4.103330 -0.890494 8 1 0 0.728697 -4.104488 0.889826 9 6 0 3.522570 -5.302067 -0.000129 10 1 0 3.162549 -5.824974 -0.890214 11 1 0 4.615776 -5.310067 -0.000286 12 1 0 3.162799 -5.825008 0.890036 13 6 0 3.523941 -2.734043 -1.482800 14 1 0 3.162188 -1.702437 -1.493063 15 1 0 4.617193 -2.727898 -1.487465 16 1 0 3.166797 -3.245801 -2.380424 17 15 0 2.916991 -3.589403 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093279 0.000000 3 H 1.093244 1.780068 0.000000 4 H 1.093242 1.780237 1.780284 0.000000 5 C 2.966890 3.914097 3.168803 3.170517 0.000000 6 H 3.169819 4.167738 2.982701 3.475756 1.093249 7 H 3.914190 4.760974 4.167572 4.168644 1.093259 8 H 3.169027 4.167933 3.472225 2.983684 1.093258 9 C 2.965308 3.167934 3.913570 3.165682 2.965932 10 H 3.913423 4.166476 4.761804 4.165176 3.168483 11 H 3.166502 2.979813 4.166129 3.468241 3.913338 12 H 3.167747 3.472986 4.166321 2.978729 3.168618 13 C 2.965730 3.165330 3.170353 3.913410 2.966882 14 H 3.170502 3.471998 2.986255 4.169765 3.168662 15 H 3.165194 2.975195 3.471584 4.163381 3.914092 16 H 3.913404 4.163416 4.169708 4.760912 3.170635 17 P 1.816241 2.417731 2.418672 2.418044 1.816152 6 7 8 9 10 6 H 0.000000 7 H 1.780152 0.000000 8 H 1.780154 1.780320 0.000000 9 C 3.914034 3.167871 3.167324 0.000000 10 H 4.167610 2.981217 3.471635 1.093296 0.000000 11 H 4.761322 4.166294 4.165946 1.093235 1.780160 12 H 4.167460 3.472647 2.980779 1.093296 1.780250 13 C 3.170358 3.168456 3.914187 2.965310 3.167904 14 H 2.983135 3.471198 4.167720 3.913575 4.166382 15 H 4.168087 4.167556 4.760978 3.168078 3.473410 16 H 3.476742 2.983209 4.168478 3.165535 2.978737 17 P 2.418580 2.417789 2.417795 1.816576 2.418793 11 12 13 14 15 11 H 0.000000 12 H 1.780163 0.000000 13 C 3.166362 3.913418 0.000000 14 H 4.166089 4.761802 1.093245 0.000000 15 H 2.979815 4.166517 1.093279 1.780068 0.000000 16 H 3.467822 4.165121 1.093241 1.780283 1.780239 17 P 2.417965 2.418783 1.816241 2.418678 2.417733 16 17 16 H 0.000000 17 P 2.418036 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 -0.816328 -1.477945 -0.669376 2 1 0 -1.871959 -1.480400 -0.384950 3 1 0 -0.741583 -1.484538 -1.760042 4 1 0 -0.338840 -2.378451 -0.274065 5 6 0 1.751646 -0.003857 -0.482267 6 1 0 1.839106 -0.000895 -1.572008 7 1 0 2.249555 0.883630 -0.082683 8 1 0 2.244195 -0.896674 -0.087948 9 6 0 -0.128874 -0.005950 1.811288 10 1 0 0.359834 0.881111 2.223093 11 1 0 -1.180759 -0.003507 2.109107 12 1 0 0.353927 -0.899118 2.216813 13 6 0 -0.806922 1.487752 -0.658968 14 1 0 -0.731855 1.501683 -1.749544 15 1 0 -1.862590 1.494763 -0.374760 16 1 0 -0.323921 2.382407 -0.257122 17 15 0 0.000517 -0.000001 -0.000664 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3106302 3.3090030 3.3082692 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 262.6911291910 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. Keep R1 ints in memory in canonical form, NReq=48931486. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826982198 A.U. after 11 cycles Convg = 0.2084D-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 -10.37613 -10.37610 -10.37610 -10.37607 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99278 Alpha occ. eigenvalues -- -0.89095 -0.89088 -0.89079 -0.73301 -0.63380 Alpha occ. eigenvalues -- -0.63378 -0.63372 -0.60229 -0.60227 -0.57881 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53935 -0.53929 -0.53924 Alpha virt. eigenvalues -- -0.11014 -0.11003 -0.10986 -0.10153 -0.05093 Alpha virt. eigenvalues -- -0.04129 -0.04127 -0.03831 -0.03823 -0.03816 Alpha virt. eigenvalues -- 0.00637 0.00639 0.00642 0.02556 0.02557 Alpha virt. eigenvalues -- 0.02561 0.19715 0.19725 0.19730 0.24761 Alpha virt. eigenvalues -- 0.24762 0.29676 0.43565 0.43580 0.43595 Alpha virt. eigenvalues -- 0.46730 0.46740 0.46742 0.47407 0.56962 Alpha virt. eigenvalues -- 0.56964 0.57662 0.57689 0.57723 0.68536 Alpha virt. eigenvalues -- 0.68549 0.68560 0.69734 0.69736 0.69742 Alpha virt. eigenvalues -- 0.71109 0.71615 0.71630 0.71632 0.74111 Alpha virt. eigenvalues -- 0.74113 0.81614 0.81623 0.81624 1.09532 Alpha virt. eigenvalues -- 1.09574 1.09611 1.22821 1.22827 1.22827 Alpha virt. eigenvalues -- 1.23841 1.30726 1.30726 1.50505 1.50582 Alpha virt. eigenvalues -- 1.50654 1.75117 1.85229 1.85233 1.85234 Alpha virt. eigenvalues -- 1.85330 1.87437 1.87438 1.88006 1.88008 Alpha virt. eigenvalues -- 1.88017 1.93274 1.93278 1.93280 1.96538 Alpha virt. eigenvalues -- 1.96548 1.96550 2.14676 2.14682 2.14695 Alpha virt. eigenvalues -- 2.19104 2.19116 2.19122 2.19413 2.19417 Alpha virt. eigenvalues -- 2.41970 2.47507 2.47512 2.47521 2.61141 Alpha virt. eigenvalues -- 2.61144 2.65367 2.65368 2.65384 2.67381 Alpha virt. eigenvalues -- 2.67400 2.67405 2.95839 3.00662 3.00664 Alpha virt. eigenvalues -- 3.00668 3.22462 3.22467 3.22468 3.24340 Alpha virt. eigenvalues -- 3.24343 3.25160 3.25164 3.25165 3.34972 Alpha virt. eigenvalues -- 4.26251 4.27340 4.27347 4.27351 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34284 -10.37613 -10.37610 -10.37610 -10.37607 1 1 C 1S 0.00000 -0.03373 0.75709 0.63983 0.04704 2 2S 0.00007 -0.00158 0.03820 0.03246 0.00252 3 2PX 0.00004 -0.00005 0.00013 0.00013 0.00001 4 2PY 0.00007 -0.00001 0.00029 0.00019 0.00001 5 2PZ 0.00003 0.00001 0.00011 0.00011 -0.00004 6 3S 0.00069 -0.00033 -0.01195 -0.01130 -0.00178 7 3PX -0.00003 -0.00019 -0.00037 -0.00095 -0.00051 8 3PY -0.00006 -0.00067 -0.00087 -0.00152 -0.00088 9 3PZ -0.00003 -0.00034 -0.00031 -0.00081 -0.00023 10 4XX -0.00002 0.00028 -0.00686 -0.00576 -0.00041 11 4YY -0.00011 0.00030 -0.00693 -0.00595 -0.00045 12 4ZZ 0.00000 0.00032 -0.00684 -0.00574 -0.00044 13 4XY -0.00009 -0.00005 -0.00011 -0.00012 -0.00003 14 4XZ -0.00004 -0.00002 -0.00006 -0.00004 -0.00003 15 4YZ -0.00007 0.00000 -0.00009 -0.00010 -0.00006 16 2 H 1S -0.00007 0.00001 -0.00011 -0.00003 0.00005 17 2S -0.00033 0.00017 0.00176 0.00082 -0.00049 18 3PX -0.00004 0.00004 -0.00014 -0.00016 -0.00006 19 3PY -0.00001 0.00004 0.00006 0.00000 -0.00002 20 3PZ 0.00000 0.00001 0.00005 0.00007 -0.00002 21 3 H 1S -0.00007 0.00005 -0.00011 -0.00003 0.00001 22 2S -0.00033 -0.00059 0.00176 0.00073 0.00025 23 3PX -0.00001 -0.00004 0.00003 0.00003 0.00002 24 3PY -0.00001 -0.00002 0.00006 -0.00001 0.00004 25 3PZ -0.00004 -0.00003 -0.00015 -0.00018 0.00001 26 4 H 1S -0.00007 0.00005 -0.00008 -0.00006 0.00004 27 2S -0.00033 -0.00061 0.00127 0.00135 -0.00046 28 3PX 0.00000 -0.00003 0.00009 0.00009 0.00002 29 3PY -0.00004 -0.00005 -0.00015 -0.00007 -0.00006 30 3PZ 0.00000 0.00001 0.00007 0.00008 -0.00002 31 5 C 1S 0.00000 0.99163 0.00407 0.04592 0.02161 32 2S 0.00007 0.05013 0.00022 0.00250 0.00124 33 2PX -0.00009 -0.00041 0.00000 0.00001 0.00000 34 2PY 0.00000 0.00000 0.00005 0.00000 0.00000 35 2PZ 0.00002 0.00011 0.00000 0.00003 -0.00004 36 3S 0.00069 -0.01636 -0.00017 -0.00201 -0.00138 37 3PX 0.00007 0.00189 0.00010 0.00118 0.00101 38 3PY 0.00000 0.00000 -0.00020 0.00001 0.00000 39 3PZ -0.00002 -0.00052 -0.00004 -0.00046 -0.00011 40 4XX -0.00017 -0.00924 -0.00005 -0.00052 -0.00024 41 4YY 0.00002 -0.00888 -0.00003 -0.00038 -0.00017 42 4ZZ 0.00001 -0.00891 -0.00003 -0.00038 -0.00020 43 4XY 0.00000 0.00000 -0.00005 0.00000 0.00000 44 4XZ 0.00006 0.00011 0.00000 0.00001 0.00006 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 46 6 H 1S -0.00007 -0.00010 0.00001 0.00006 0.00001 47 2S -0.00033 0.00187 -0.00006 -0.00070 0.00019 48 3PX 0.00002 -0.00003 0.00000 0.00005 -0.00004 49 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 50 3PZ -0.00003 -0.00023 0.00000 -0.00006 0.00001 51 7 H 1S -0.00007 -0.00010 -0.00003 0.00003 0.00005 52 2S -0.00033 0.00186 0.00052 -0.00016 -0.00053 53 3PX 0.00003 0.00006 -0.00007 0.00001 0.00004 54 3PY 0.00002 0.00020 -0.00001 0.00001 0.00004 55 3PZ 0.00001 0.00010 -0.00001 0.00003 -0.00002 56 8 H 1S -0.00007 -0.00010 0.00003 0.00003 0.00005 57 2S -0.00033 0.00186 -0.00054 -0.00008 -0.00052 58 3PX 0.00003 0.00006 0.00007 0.00000 0.00004 59 3PY -0.00002 -0.00020 -0.00001 -0.00001 -0.00004 60 3PZ 0.00001 0.00010 0.00001 0.00003 -0.00002 61 9 C 1S 0.00000 -0.01838 -0.00510 -0.06769 0.99044 62 2S 0.00007 -0.00080 -0.00024 -0.00323 0.05010 63 2PX 0.00001 -0.00004 0.00000 0.00002 0.00003 64 2PY 0.00000 0.00000 0.00005 0.00000 0.00000 65 2PZ -0.00009 0.00002 0.00000 0.00006 -0.00041 66 3S 0.00068 -0.00057 -0.00003 -0.00024 -0.01654 67 3PX -0.00001 0.00012 -0.00002 -0.00019 -0.00015 68 3PY 0.00000 0.00000 -0.00021 0.00001 -0.00001 69 3PZ 0.00007 0.00079 0.00009 0.00112 0.00213 70 4XX 0.00002 0.00018 0.00005 0.00064 -0.00887 71 4YY 0.00002 0.00018 0.00005 0.00064 -0.00887 72 4ZZ -0.00018 0.00012 0.00004 0.00054 -0.00926 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00002 0.00005 0.00000 -0.00002 0.00003 75 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 76 10 H 1S -0.00007 0.00005 -0.00002 0.00005 -0.00010 77 2S -0.00033 -0.00057 0.00050 -0.00044 0.00181 78 3PX 0.00001 -0.00002 -0.00002 0.00001 0.00011 79 3PY 0.00002 0.00003 -0.00001 -0.00001 0.00020 80 3PZ 0.00003 0.00004 -0.00007 0.00000 0.00004 81 11 H 1S -0.00007 0.00001 0.00001 0.00007 -0.00009 82 2S -0.00033 0.00020 -0.00007 -0.00089 0.00179 83 3PX -0.00003 0.00002 0.00000 -0.00002 -0.00023 84 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 85 3PZ 0.00003 -0.00005 0.00000 0.00006 0.00002 86 12 H 1S -0.00007 0.00005 0.00003 0.00005 -0.00010 87 2S -0.00033 -0.00057 -0.00056 -0.00035 0.00181 88 3PX 0.00001 -0.00002 0.00002 0.00001 0.00011 89 3PY -0.00002 -0.00003 -0.00001 0.00001 -0.00020 90 3PZ 0.00003 0.00004 0.00007 -0.00001 0.00004 91 13 C 1S 0.00000 -0.03332 -0.64238 0.75490 0.04770 92 2S 0.00007 -0.00156 -0.03238 0.03826 0.00256 93 2PX 0.00004 -0.00005 -0.00011 0.00015 0.00001 94 2PY -0.00007 0.00001 0.00025 -0.00024 -0.00001 95 2PZ 0.00003 0.00001 -0.00009 0.00013 -0.00004 96 3S 0.00069 -0.00033 0.00994 -0.01310 -0.00179 97 3PX -0.00003 -0.00019 0.00021 -0.00099 -0.00050 98 3PY 0.00006 0.00067 -0.00061 0.00165 0.00089 99 3PZ -0.00003 -0.00034 0.00017 -0.00083 -0.00022 100 4XX -0.00002 0.00027 0.00582 -0.00681 -0.00042 101 4YY -0.00011 0.00029 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-0.00119 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04368 132 4PY 0.00000 0.04354 133 4PZ 0.00000 0.00000 0.04349 134 5XX 0.00000 0.00000 0.00000 0.01501 135 5YY 0.00000 0.00000 0.00000 -0.00161 0.01406 136 5ZZ 0.00000 0.00000 0.00000 -0.00242 -0.00211 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.01652 137 5XY 0.00000 0.01155 138 5XZ 0.00000 0.00000 0.00826 139 5YZ 0.00000 0.00000 0.00000 0.00951 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68070 3 2PX 0.72205 4 2PY 0.68516 5 2PZ 0.72758 6 3S 0.69080 7 3PX 0.35348 8 3PY 0.31104 9 3PZ 0.35975 10 4XX -0.00775 11 4YY -0.00703 12 4ZZ -0.00722 13 4XY 0.00451 14 4XZ 0.00282 15 4YZ 0.00321 16 2 H 1S 0.51539 17 2S 0.27858 18 3PX 0.00771 19 3PY 0.00250 20 3PZ 0.00261 21 3 H 1S 0.51537 22 2S 0.27855 23 3PX 0.00233 24 3PY 0.00251 25 3PZ 0.00799 26 4 H 1S 0.51539 27 2S 0.27857 28 3PX 0.00326 29 3PY 0.00662 30 3PZ 0.00294 31 5 C 1S 1.99197 32 2S 0.68070 33 2PX 0.66359 34 2PY 0.73840 35 2PZ 0.73283 36 3S 0.69082 37 3PX 0.28638 38 3PY 0.37216 39 3PZ 0.36576 40 4XX -0.00566 41 4YY -0.00842 42 4ZZ -0.00731 43 4XY 0.00397 44 4XZ 0.00204 45 4YZ 0.00390 46 6 H 1S 0.51537 47 2S 0.27853 48 3PX 0.00269 49 3PY 0.00224 50 3PZ 0.00790 51 7 H 1S 0.51538 52 2S 0.27854 53 3PX 0.00400 54 3PY 0.00588 55 3PZ 0.00295 56 8 H 1S 0.51538 57 2S 0.27854 58 3PX 0.00397 59 3PY 0.00592 60 3PZ 0.00293 61 9 C 1S 1.99197 62 2S 0.68068 63 2PX 0.73796 64 2PY 0.73837 65 2PZ 0.65830 66 3S 0.69090 67 3PX 0.37165 68 3PY 0.37230 69 3PZ 0.28040 70 4XX -0.00802 71 4YY -0.00842 72 4ZZ -0.00475 73 4XY 0.00524 74 4XZ 0.00184 75 4YZ 0.00263 76 10 H 1S 0.51537 77 2S 0.27863 78 3PX 0.00333 79 3PY 0.00587 80 3PZ 0.00363 81 11 H 1S 0.51541 82 2S 0.27860 83 3PX 0.00739 84 3PY 0.00224 85 3PZ 0.00320 86 12 H 1S 0.51537 87 2S 0.27863 88 3PX 0.00330 89 3PY 0.00593 90 3PZ 0.00360 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.72242 94 2PY 0.68444 95 2PZ 0.72792 96 3S 0.69080 97 3PX 0.35391 98 3PY 0.31022 99 3PZ 0.36013 100 4XX -0.00776 101 4YY -0.00701 102 4ZZ -0.00723 103 4XY 0.00450 104 4XZ 0.00283 105 4YZ 0.00320 106 14 H 1S 0.51537 107 2S 0.27855 108 3PX 0.00233 109 3PY 0.00251 110 3PZ 0.00799 111 15 H 1S 0.51539 112 2S 0.27858 113 3PX 0.00770 114 3PY 0.00251 115 3PZ 0.00261 116 16 H 1S 0.51539 117 2S 0.27857 118 3PX 0.00329 119 3PY 0.00658 120 3PZ 0.00296 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21066 127 3PX 0.79631 128 3PY 0.79627 129 3PZ 0.79619 130 4S 0.14917 131 4PX 0.13209 132 4PY 0.13196 133 4PZ 0.13198 134 5XX 0.02103 135 5YY 0.01875 136 5ZZ 0.02449 137 5XY 0.04317 138 5XZ 0.03154 139 5YZ 0.03595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135739 0.377479 0.377556 0.377528 -0.032218 -0.001792 2 H 0.377479 0.484091 -0.016371 -0.016362 0.001668 0.000006 3 H 0.377556 -0.016371 0.483983 -0.016341 -0.001794 0.000784 4 H 0.377528 -0.016362 -0.016341 0.484050 -0.001784 -0.000137 5 C -0.032218 0.001668 -0.001794 -0.001784 5.135744 0.377527 6 H -0.001792 0.000006 0.000784 -0.000137 0.377527 0.483955 7 H 0.001667 -0.000029 0.000006 0.000005 0.377522 -0.016360 8 H -0.001794 0.000006 -0.000138 0.000779 0.377522 -0.016359 9 C -0.032311 -0.001799 0.001669 -0.001806 -0.032287 0.001668 10 H 0.001669 0.000006 -0.000029 0.000006 -0.001791 0.000005 11 H -0.001801 0.000785 0.000006 -0.000138 0.001670 -0.000029 12 H -0.001794 -0.000137 0.000006 0.000791 -0.001791 0.000005 13 C -0.032295 -0.001820 -0.001773 0.001670 -0.032218 -0.001789 14 H -0.001772 -0.000137 0.000778 0.000005 -0.001794 0.000783 15 H -0.001821 0.000795 -0.000138 0.000006 0.001668 0.000006 16 H 0.001670 0.000006 0.000005 -0.000029 -0.001785 -0.000136 17 P 0.345334 -0.021387 -0.021462 -0.021455 0.345272 -0.021415 7 8 9 10 11 12 1 C 0.001667 -0.001794 -0.032311 0.001669 -0.001801 -0.001794 2 H -0.000029 0.000006 -0.001799 0.000006 0.000785 -0.000137 3 H 0.000006 -0.000138 0.001669 -0.000029 0.000006 0.000006 4 H 0.000005 0.000779 -0.001806 0.000006 -0.000138 0.000791 5 C 0.377522 0.377522 -0.032287 -0.001791 0.001670 -0.001791 6 H -0.016360 -0.016359 0.001668 0.000005 -0.000029 0.000005 7 H 0.484010 -0.016350 -0.001797 0.000785 0.000006 -0.000137 8 H -0.016350 0.484010 -0.001800 -0.000138 0.000006 0.000786 9 C -0.001797 -0.001800 5.135876 0.377527 0.377494 0.377526 10 H 0.000785 -0.000138 0.377527 0.484083 -0.016369 -0.016360 11 H 0.000006 0.000006 0.377494 -0.016369 0.484151 -0.016368 12 H -0.000137 0.000786 0.377526 -0.016360 -0.016368 0.484083 13 C -0.001797 0.001667 -0.032310 -0.001793 -0.001801 0.001669 14 H -0.000138 0.000006 0.001669 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001799 -0.000137 0.000785 0.000006 16 H 0.000780 0.000005 -0.001807 0.000791 -0.000139 0.000006 17 P -0.021434 -0.021435 0.345349 -0.021432 -0.021417 -0.021431 13 14 15 16 17 1 C -0.032295 -0.001772 -0.001821 0.001670 0.345334 2 H -0.001820 -0.000137 0.000795 0.000006 -0.021387 3 H -0.001773 0.000778 -0.000138 0.000005 -0.021462 4 H 0.001670 0.000005 0.000006 -0.000029 -0.021455 5 C -0.032218 -0.001794 0.001668 -0.001785 0.345272 6 H -0.001789 0.000783 0.000006 -0.000136 -0.021415 7 H -0.001797 -0.000138 0.000006 0.000780 -0.021434 8 H 0.001667 0.000006 -0.000029 0.000005 -0.021435 9 C -0.032310 0.001669 -0.001799 -0.001807 0.345349 10 H -0.001793 0.000006 -0.000137 0.000791 -0.021432 11 H -0.001801 0.000006 0.000785 -0.000139 -0.021417 12 H 0.001669 -0.000029 0.000006 0.000006 -0.021431 13 C 5.135744 0.377556 0.377479 0.377527 0.345331 14 H 0.377556 0.483983 -0.016370 -0.016341 -0.021462 15 H 0.377479 -0.016370 0.484090 -0.016361 -0.021387 16 H 0.377527 -0.016341 -0.016361 0.484052 -0.021455 17 P 0.345331 -0.021462 -0.021387 -0.021455 13.150217 Mulliken atomic charges: 1 1 C -0.511044 2 H 0.193202 3 H 0.193253 4 H 0.193211 5 C -0.511131 6 H 0.193278 7 H 0.193257 8 H 0.193257 9 C -0.511063 10 H 0.193170 11 H 0.193155 12 H 0.193169 13 C -0.511048 14 H 0.193254 15 H 0.193202 16 H 0.193210 17 P 0.725668 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068623 5 C 0.068660 9 C 0.068431 13 C 0.068618 17 P 0.725668 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 603.0647 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= 0.0000 Z= -0.0019 Tot= 0.0023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2579 YY= -31.2659 ZZ= -31.2693 XY= 0.0000 XZ= 0.0009 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0065 YY= -0.0015 ZZ= -0.0049 XY= 0.0000 XZ= 0.0009 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8526 YYY= 0.0287 ZZZ= 2.2419 XYY= -1.5367 XXY= -0.0121 XXZ= -1.0158 XZZ= -0.3003 YZZ= -0.0166 YYZ= -1.2504 XYZ= -0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.6753 YYYY= -234.9838 ZZZZ= -231.1309 XXXY= 0.0027 XXXZ= -4.5978 YYYX= -0.0506 YYYZ= -0.0234 ZZZX= -1.1990 ZZZY= -0.0399 XXYY= -79.2001 XXZZ= -82.9287 YYZZ= -81.4048 XXYZ= 0.0633 YYXZ= 5.8074 ZZXY= 0.0477 N-N= 2.626911291910D+02 E-N=-1.693599899796D+03 KE= 4.978552325435D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342839 106.043706 2 O -10.376133 15.881800 3 O -10.376098 15.881638 4 O -10.376096 15.882021 5 O -10.376068 15.881894 6 O -6.808261 15.682449 7 O -4.969804 14.704873 8 O -4.969803 14.704861 9 O -4.969803 14.704855 10 O -0.992779 1.499457 11 O -0.890948 1.374204 12 O -0.890878 1.374249 13 O -0.890795 1.374190 14 O -0.733005 1.627675 15 O -0.633804 1.029745 16 O -0.633777 1.029761 17 O -0.633721 1.029780 18 O -0.602292 0.965653 19 O -0.602268 0.965673 20 O -0.578810 1.048163 21 O -0.578759 1.048168 22 O -0.578747 1.048178 23 O -0.539355 1.381458 24 O -0.539287 1.381583 25 O -0.539235 1.381582 26 V -0.110142 1.504481 27 V -0.110027 1.504121 28 V -0.109864 1.503654 29 V -0.101529 0.893033 30 V -0.050932 2.726559 31 V -0.041289 0.829325 32 V -0.041268 0.829369 33 V -0.038306 0.863295 34 V -0.038227 0.863010 35 V -0.038164 0.862669 36 V 0.006369 1.143169 37 V 0.006389 1.143995 38 V 0.006416 1.143683 39 V 0.025559 1.012165 40 V 0.025571 1.012211 41 V 0.025614 1.012275 42 V 0.197153 1.952388 43 V 0.197250 1.951837 44 V 0.197300 1.951582 45 V 0.247607 1.734965 46 V 0.247615 1.735075 47 V 0.296762 1.650539 48 V 0.435648 1.924938 49 V 0.435802 1.924751 50 V 0.435946 1.925459 51 V 0.467298 1.878275 52 V 0.467398 1.878871 53 V 0.467420 1.878389 54 V 0.474073 1.859492 55 V 0.569621 1.890646 56 V 0.569640 1.890903 57 V 0.576623 1.779629 58 V 0.576889 1.779479 59 V 0.577231 1.779722 60 V 0.685357 2.264149 61 V 0.685492 2.264959 62 V 0.685601 2.265815 63 V 0.697345 2.477838 64 V 0.697362 2.477524 65 V 0.697420 2.477222 66 V 0.711088 2.552184 67 V 0.716148 2.658806 68 V 0.716303 2.658002 69 V 0.716322 2.657225 70 V 0.741111 2.422229 71 V 0.741134 2.422368 72 V 0.816143 2.753125 73 V 0.816232 2.752622 74 V 0.816242 2.753062 75 V 1.095321 2.254161 76 V 1.095741 2.254766 77 V 1.096115 2.255290 78 V 1.228214 2.454588 79 V 1.228265 2.454546 80 V 1.228270 2.454565 81 V 1.238411 2.314748 82 V 1.307257 2.554076 83 V 1.307263 2.554098 84 V 1.505054 2.728528 85 V 1.505819 2.729391 86 V 1.506538 2.730227 87 V 1.751170 3.728167 88 V 1.852290 2.841571 89 V 1.852332 2.841521 90 V 1.852337 2.841625 91 V 1.853301 2.835648 92 V 1.874372 3.113450 93 V 1.874382 3.113435 94 V 1.880062 3.197147 95 V 1.880079 3.197122 96 V 1.880172 3.197400 97 V 1.932738 3.277324 98 V 1.932780 3.277419 99 V 1.932803 3.277175 100 V 1.965376 3.591380 101 V 1.965482 3.592086 102 V 1.965501 3.591945 103 V 2.146756 3.208630 104 V 2.146820 3.208603 105 V 2.146953 3.208750 106 V 2.191042 3.327791 107 V 2.191156 3.328071 108 V 2.191221 3.328294 109 V 2.194132 3.379341 110 V 2.194171 3.379364 111 V 2.419705 3.507268 112 V 2.475074 3.540521 113 V 2.475120 3.540531 114 V 2.475210 3.540565 115 V 2.611409 3.784012 116 V 2.611435 3.784059 117 V 2.653673 3.780632 118 V 2.653681 3.780615 119 V 2.653835 3.780786 120 V 2.673806 3.825348 121 V 2.674001 3.825548 122 V 2.674052 3.825563 123 V 2.958393 5.191324 124 V 3.006617 4.925980 125 V 3.006641 4.925900 126 V 3.006685 4.925962 127 V 3.224616 5.073430 128 V 3.224666 5.073459 129 V 3.224682 5.073496 130 V 3.243396 5.076280 131 V 3.243432 5.076391 132 V 3.251604 5.055433 133 V 3.251638 5.055455 134 V 3.251652 5.055454 135 V 3.349724 10.516849 136 V 4.262509 9.986714 137 V 4.273400 10.005113 138 V 4.273466 10.005265 139 V 4.273510 10.005317 Total kinetic energy from orbitals= 4.978552325435D+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: P2stopt Storage needed: 58986 in NPA, 78009 in NBO ( 917502385 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 -0.52898 3 C 1 S Ryd( 3S) 0.00142 1.00831 4 C 1 S Ryd( 4S) 0.00001 4.10829 5 C 1 px Val( 2p) 1.29589 -0.31131 6 C 1 px Ryd( 3p) 0.00123 0.49510 7 C 1 py Val( 2p) 1.24701 -0.33152 8 C 1 py Ryd( 3p) 0.00204 0.47684 9 C 1 pz Val( 2p) 1.30321 -0.30836 10 C 1 pz Ryd( 3p) 0.00111 0.49801 11 C 1 dxy Ryd( 3d) 0.00075 1.98505 12 C 1 dxz Ryd( 3d) 0.00044 1.91879 13 C 1 dyz Ryd( 3d) 0.00054 1.91186 14 C 1 dx2y2 Ryd( 3d) 0.00055 2.11150 15 C 1 dz2 Ryd( 3d) 0.00074 2.30052 16 H 2 S Val( 1S) 0.70116 -0.07631 17 H 2 S Ryd( 2S) 0.00056 0.49642 18 H 2 px Ryd( 2p) 0.00033 2.79121 19 H 2 py Ryd( 2p) 0.00008 2.12231 20 H 2 pz Ryd( 2p) 0.00007 2.18243 21 H 3 S Val( 1S) 0.70110 -0.07614 22 H 3 S Ryd( 2S) 0.00056 0.49615 23 H 3 px Ryd( 2p) 0.00006 2.13762 24 H 3 py Ryd( 2p) 0.00008 2.12245 25 H 3 pz Ryd( 2p) 0.00034 2.83596 26 H 4 S Val( 1S) 0.70115 -0.07621 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00010 2.26454 29 H 4 py Ryd( 2p) 0.00029 2.60557 30 H 4 pz Ryd( 2p) 0.00009 2.22593 31 C 5 S Cor( 1S) 1.99942 -10.25526 32 C 5 S Val( 2S) 1.20595 -0.52903 33 C 5 S Ryd( 3S) 0.00141 1.00817 34 C 5 S Ryd( 4S) 0.00001 4.10833 35 C 5 px Val( 2p) 1.21848 -0.34332 36 C 5 px Ryd( 3p) 0.00252 0.46610 37 C 5 py Val( 2p) 1.31753 -0.30245 38 C 5 py Ryd( 3p) 0.00087 0.50308 39 C 5 pz Val( 2p) 1.31015 -0.30553 40 C 5 pz Ryd( 3p) 0.00100 0.50053 41 C 5 dxy Ryd( 3d) 0.00029 2.06371 42 C 5 dxz Ryd( 3d) 0.00032 1.84092 43 C 5 dyz Ryd( 3d) 0.00051 2.02705 44 C 5 dx2y2 Ryd( 3d) 0.00106 2.00399 45 C 5 dz2 Ryd( 3d) 0.00084 2.29189 46 H 6 S Val( 1S) 0.70108 -0.07618 47 H 6 S Ryd( 2S) 0.00056 0.49623 48 H 6 px Ryd( 2p) 0.00010 2.12047 49 H 6 py Ryd( 2p) 0.00005 2.14045 50 H 6 pz Ryd( 2p) 0.00033 2.83493 51 H 7 S Val( 1S) 0.70110 -0.07627 52 H 7 S Ryd( 2S) 0.00056 0.49631 53 H 7 px Ryd( 2p) 0.00017 2.26633 54 H 7 py Ryd( 2p) 0.00023 2.59944 55 H 7 pz Ryd( 2p) 0.00009 2.23007 56 H 8 S Val( 1S) 0.70110 -0.07627 57 H 8 S Ryd( 2S) 0.00056 0.49631 58 H 8 px Ryd( 2p) 0.00017 2.26316 59 H 8 py Ryd( 2p) 0.00023 2.60502 60 H 8 pz Ryd( 2p) 0.00008 2.22767 61 C 9 S Cor( 1S) 1.99942 -10.25522 62 C 9 S Val( 2S) 1.20598 -0.52893 63 C 9 S Ryd( 3S) 0.00142 1.00847 64 C 9 S Ryd( 4S) 0.00001 4.10820 65 C 9 px Val( 2p) 1.31690 -0.30257 66 C 9 px Ryd( 3p) 0.00088 0.50307 67 C 9 py Val( 2p) 1.31752 -0.30236 68 C 9 py Ryd( 3p) 0.00087 0.50353 69 C 9 pz Val( 2p) 1.21150 -0.34606 70 C 9 pz Ryd( 3p) 0.00264 0.46361 71 C 9 dxy Ryd( 3d) 0.00062 2.14002 72 C 9 dxz Ryd( 3d) 0.00013 1.87827 73 C 9 dyz Ryd( 3d) 0.00017 1.95072 74 C 9 dx2y2 Ryd( 3d) 0.00069 2.21505 75 C 9 dz2 Ryd( 3d) 0.00140 2.04358 76 H 10 S Val( 1S) 0.70118 -0.07620 77 H 10 S Ryd( 2S) 0.00056 0.49626 78 H 10 px Ryd( 2p) 0.00010 2.27900 79 H 10 py Ryd( 2p) 0.00023 2.59908 80 H 10 pz Ryd( 2p) 0.00015 2.21791 81 H 11 S Val( 1S) 0.70122 -0.07622 82 H 11 S Ryd( 2S) 0.00056 0.49632 83 H 11 px Ryd( 2p) 0.00031 2.78644 84 H 11 py Ryd( 2p) 0.00005 2.14047 85 H 11 pz Ryd( 2p) 0.00013 2.16938 86 H 12 S Val( 1S) 0.70118 -0.07620 87 H 12 S Ryd( 2S) 0.00056 0.49626 88 H 12 px Ryd( 2p) 0.00010 2.27566 89 H 12 py Ryd( 2p) 0.00023 2.60550 90 H 12 pz Ryd( 2p) 0.00015 2.21483 91 C 13 S Cor( 1S) 1.99942 -10.25523 92 C 13 S Val( 2S) 1.20595 -0.52898 93 C 13 S Ryd( 3S) 0.00142 1.00831 94 C 13 S Ryd( 4S) 0.00001 4.10829 95 C 13 px Val( 2p) 1.29638 -0.31111 96 C 13 px Ryd( 3p) 0.00122 0.49529 97 C 13 py Val( 2p) 1.24607 -0.33190 98 C 13 py Ryd( 3p) 0.00206 0.47648 99 C 13 pz Val( 2p) 1.30366 -0.30817 100 C 13 pz Ryd( 3p) 0.00110 0.49818 101 C 13 dxy Ryd( 3d) 0.00074 1.98538 102 C 13 dxz Ryd( 3d) 0.00044 1.92035 103 C 13 dyz Ryd( 3d) 0.00053 1.91265 104 C 13 dx2y2 Ryd( 3d) 0.00056 2.10932 105 C 13 dz2 Ryd( 3d) 0.00074 2.30001 106 H 14 S Val( 1S) 0.70109 -0.07614 107 H 14 S Ryd( 2S) 0.00056 0.49614 108 H 14 px Ryd( 2p) 0.00006 2.13779 109 H 14 py Ryd( 2p) 0.00008 2.12237 110 H 14 pz Ryd( 2p) 0.00034 2.83586 111 H 15 S Val( 1S) 0.70116 -0.07631 112 H 15 S Ryd( 2S) 0.00056 0.49641 113 H 15 px Ryd( 2p) 0.00033 2.79131 114 H 15 py Ryd( 2p) 0.00008 2.12215 115 H 15 pz Ryd( 2p) 0.00007 2.18250 116 H 16 S Val( 1S) 0.70115 -0.07621 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00011 2.26775 119 H 16 py Ryd( 2p) 0.00029 2.59920 120 H 16 pz Ryd( 2p) 0.00009 2.22908 121 P 17 S Cor( 1S) 2.00000 -76.49153 122 P 17 S Cor( 2S) 1.99865 -7.46658 123 P 17 S Val( 3S) 1.03676 -0.56877 124 P 17 S Ryd( 4S) 0.00204 0.50116 125 P 17 S Ryd( 5S) 0.00000 3.25260 126 P 17 px Cor( 2p) 1.99983 -4.96017 127 P 17 px Val( 3p) 0.75029 -0.24722 128 P 17 px Ryd( 4p) 0.00056 0.22914 129 P 17 py Cor( 2p) 1.99983 -4.96018 130 P 17 py Val( 3p) 0.75035 -0.24738 131 P 17 py Ryd( 4p) 0.00056 0.22897 132 P 17 pz Cor( 2p) 1.99983 -4.96018 133 P 17 pz Val( 3p) 0.75048 -0.24753 134 P 17 pz Ryd( 4p) 0.00056 0.22868 135 P 17 dxy Ryd( 3d) 0.00859 0.78747 136 P 17 dxz Ryd( 3d) 0.00639 0.71457 137 P 17 dyz Ryd( 3d) 0.00723 0.74228 138 P 17 dx2y2 Ryd( 3d) 0.00950 0.81751 139 P 17 dz2 Ryd( 3d) 0.01126 0.87599 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 -1.06031 1.99942 5.05206 0.00883 7.06031 H 2 0.29780 0.00000 0.70116 0.00105 0.70220 H 3 0.29786 0.00000 0.70110 0.00104 0.70214 H 4 0.29781 0.00000 0.70115 0.00104 0.70219 C 5 -1.06034 1.99942 5.05210 0.00882 7.06034 H 6 0.29788 0.00000 0.70108 0.00104 0.70212 H 7 0.29786 0.00000 0.70110 0.00104 0.70214 H 8 0.29786 0.00000 0.70110 0.00104 0.70214 C 9 -1.06015 1.99942 5.05190 0.00883 7.06015 H 10 0.29778 0.00000 0.70118 0.00104 0.70222 H 11 0.29774 0.00000 0.70122 0.00104 0.70226 H 12 0.29778 0.00000 0.70118 0.00104 0.70222 C 13 -1.06031 1.99942 5.05206 0.00883 7.06031 H 14 0.29786 0.00000 0.70109 0.00104 0.70214 H 15 0.29780 0.00000 0.70116 0.00105 0.70220 H 16 0.29781 0.00000 0.70115 0.00104 0.70219 P 17 1.66729 9.99814 3.28789 0.04668 13.33271 ======================================================================= * Total * 1.00000 17.99581 31.90968 0.09452 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90968 ( 99.7177% of 32) Natural Minimal Basis 49.90548 ( 99.8110% of 50) Natural Rydberg Basis 0.09452 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72318 0.27682 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 31.72738 ( 99.148% of 32) ================== ============================ Total Lewis 49.72318 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22650 ( 0.453% of 50) Rydberg non-Lewis 0.05032 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27682 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98382) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.87%)p 3.02( 75.09%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.8356 0.0079 -0.0029 0.0184 -0.2282 0.0090 0.0046 0.0115 -0.0030 -0.0147 0.0073 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0214 -0.0027 0.0042 2. (1.98387) BD ( 1) C 1 - H 3 ( 64.79%) 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 -0.0622 0.0103 0.0002 0.0184 0.8639 0.0060 -0.0020 0.0055 0.0050 0.0006 -0.0193 ( 35.21%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0000 -0.0027 -0.0218 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 0.3820 -0.0112 -0.7103 -0.0165 0.3161 -0.0092 -0.0133 0.0098 -0.0110 -0.0041 -0.0045 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0076 0.0197 -0.0063 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.58%) 0.7719* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3888 -0.0071 0.7031 -0.0129 0.3177 -0.0059 0.0184 0.0083 0.0151 -0.0116 -0.0086 ( 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 -0.3869 0.0006 0.0000 -0.7007 0.0010 0.0000 -0.3174 0.0004 0.0585 0.0265 0.0479 -0.0368 -0.0273 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.0634 -0.0217 -0.0024 0.0001 0.8638 0.0036 0.0000 -0.0035 0.0001 -0.0016 -0.0204 ( 35.21%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0048 0.0000 -0.0215 6. (1.98381) BD ( 1) C 5 - H 7 ( 64.79%) 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 0.3897 0.0208 0.7048 -0.0020 0.3190 -0.0069 0.0089 0.0038 0.0139 -0.0108 -0.0052 ( 35.21%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0125 -0.0168 -0.0067 7. (1.98381) BD ( 1) C 5 - H 8 ( 64.79%) 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 0.3854 0.0208 -0.7090 0.0019 0.3148 -0.0069 -0.0088 0.0037 -0.0138 -0.0109 -0.0053 ( 35.21%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0124 0.0169 -0.0066 8. (1.98032) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.8332 -0.0153 -0.0018 0.0000 -0.2287 0.0042 0.0001 0.0129 0.0000 -0.0234 0.0115 ( 40.43%) 0.6358* P 17 s( 25.02%)p 2.96( 74.13%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5002 0.0009 0.0000 0.0000 -0.8301 0.0012 0.0000 0.0018 0.0000 0.0000 0.2287 -0.0003 0.0003 0.0409 -0.0001 -0.0743 0.0364 9. (1.98388) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.3886 -0.0027 0.7045 -0.0020 0.3208 0.0217 0.0154 0.0032 0.0061 -0.0092 -0.0079 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0090 -0.0168 -0.0110 10. (1.98385) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.8350 -0.0006 -0.0020 0.0001 -0.2305 -0.0220 0.0001 0.0032 0.0000 -0.0185 0.0089 ( 35.22%) 0.5935* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0202 0.0000 0.0089 11. (1.98388) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.3839 -0.0026 -0.7093 0.0019 0.3158 0.0217 -0.0153 0.0031 -0.0059 -0.0094 -0.0080 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0089 0.0169 -0.0109 12. (1.98029) 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 -0.0619 0.0011 -0.0028 0.0001 0.8618 -0.0158 0.0000 0.0036 0.0002 -0.0001 -0.0288 ( 40.43%) 0.6358* P 17 s( 24.98%)p 2.97( 74.17%)d 0.03( 0.85%) 0.0000 -0.0001 -0.4998 0.0007 0.0000 0.0000 0.0611 -0.0001 0.0000 0.0028 0.0000 0.0000 -0.8590 0.0013 0.0000 0.0113 0.0005 -0.0004 -0.0916 13. (1.98387) BD ( 1) C 13 - H 14 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.0625 0.0102 -0.0060 -0.0185 0.8639 0.0058 0.0020 0.0055 -0.0048 0.0006 -0.0193 ( 35.21%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0000 0.0029 -0.0218 14. (1.98382) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.87%)p 3.02( 75.09%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.8357 0.0078 -0.0007 -0.0186 -0.2280 0.0088 -0.0045 0.0115 0.0029 -0.0147 0.0073 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0214 0.0028 0.0042 15. (1.98385) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0071 0.0005 0.3863 -0.0111 0.7056 0.0166 0.3213 -0.0091 0.0132 0.0100 0.0110 -0.0038 -0.0044 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0077 -0.0196 -0.0065 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.58%) 0.7719* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3844 -0.0070 -0.7077 0.0130 0.3128 -0.0058 -0.0183 0.0081 -0.0149 -0.0119 -0.0088 ( 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 -0.3824 0.0006 0.0000 0.7054 -0.0010 0.0000 -0.3125 0.0004 -0.0582 0.0258 -0.0475 -0.0379 -0.0279 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 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 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0000 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 0.0002 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( 61.14%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7795 0.0564 -0.0082 -0.2590 -0.0150 -0.4901 -0.0069 -0.2307 0.1072 0.0471 0.0849 -0.0638 -0.0523 27. (0.00094) RY*( 2) C 1 s( 0.01%)p 1.00( 91.71%)d 0.09( 8.28%) 0.0000 -0.0002 0.0082 0.0007 -0.0062 -0.8369 0.0033 0.4649 -0.0002 -0.0225 -0.1395 0.0080 -0.0166 -0.2508 0.0117 28. (0.00094) RY*( 3) C 1 s( 0.01%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 -0.0002 0.0088 0.0007 -0.0015 -0.1924 -0.0024 -0.3033 0.0066 0.8875 -0.0158 0.0541 0.1426 0.0131 0.2441 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 -0.0128 0.3382 -0.0231 0.6120 -0.0104 0.2767 0.2832 0.1282 0.2319 -0.1781 -0.1327 30. (0.00003) RY*( 5) C 1 s( 28.36%)p 0.21( 5.97%)d 2.32( 65.67%) 31. (0.00001) RY*( 6) C 1 s( 0.74%)p10.29( 7.67%)d99.99( 91.59%) 32. (0.00000) RY*( 7) C 1 s( 0.01%)p 1.00( 0.71%)d99.99( 99.28%) 33. (0.00001) RY*( 8) C 1 s( 4.53%)p 0.66( 3.01%)d20.43( 92.47%) 34. (0.00000) RY*( 9) C 1 s( 79.60%)p 0.02( 1.21%)d 0.24( 19.19%) 35. (0.00001) RY*(10) C 1 s( 2.33%)p 2.33( 5.43%)d39.58( 92.24%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.0467 0.1879 0.1001 37. (0.00006) RY*( 2) H 2 s( 3.45%)p27.97( 96.55%) 38. (0.00005) RY*( 3) H 2 s( 1.12%)p88.01( 98.88%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00058) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1079 0.1874 0.0259 41. (0.00005) RY*( 2) H 3 s( 1.22%)p81.12( 98.78%) 42. (0.00006) RY*( 3) H 3 s( 3.35%)p28.89( 96.65%) 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 0.1297 0.1392 0.1065 45. (0.00006) RY*( 2) H 4 s( 2.37%)p41.13( 97.63%) 46. (0.00006) RY*( 3) H 4 s( 2.20%)p44.39( 97.80%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.14%)p 0.59( 36.08%)d 0.05( 2.78%) 0.0000 -0.0233 0.7795 0.0565 0.0177 0.5765 0.0000 -0.0012 -0.0050 -0.1675 -0.0006 -0.0721 0.0002 0.1343 -0.0678 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0020 0.0071 0.9576 0.0000 -0.0004 -0.2840 -0.0003 -0.0478 -0.0019 -0.0011 50. (0.00094) RY*( 3) C 5 s( 0.01%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 -0.0002 0.0071 0.0006 0.0020 0.2592 0.0000 -0.0002 0.0068 0.9217 -0.0004 -0.1943 -0.0008 -0.0008 0.2130 51. (0.00016) RY*( 4) C 5 s( 23.39%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4803 0.0479 0.0274 -0.7251 -0.0001 0.0016 -0.0075 0.1995 -0.0016 -0.1982 0.0004 0.3598 -0.1763 52. (0.00003) RY*( 5) C 5 s( 28.40%)p 0.21( 5.97%)d 2.31( 65.63%) 53. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 7.71%)d11.97( 92.29%) 54. (0.00001) RY*( 7) C 5 s( 2.77%)p 1.69( 4.67%)d33.47( 92.57%) 55. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 56. (0.00000) RY*( 9) C 5 s( 81.19%)p 0.02( 1.22%)d 0.22( 17.58%) 57. (0.00000) RY*(10) C 5 s( 3.23%)p 1.17( 3.79%)d28.80( 92.98%) 58. (0.00058) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.2178 0.0006 0.0022 59. (0.00007) RY*( 2) H 6 s( 4.57%)p20.90( 95.43%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.1959 0.0487 0.0828 63. (0.00007) RY*( 2) H 7 s( 4.58%)p20.82( 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 -0.1962 -0.0480 0.0825 67. (0.00007) RY*( 2) H 8 s( 4.58%)p20.82( 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. (0.00115) RY*( 1) C 9 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.76%) 0.0000 -0.0233 0.7796 0.0564 -0.0013 -0.0396 -0.0001 -0.0019 0.0184 0.5991 0.0001 -0.0213 -0.0010 0.0013 0.1648 71. (0.00095) RY*( 2) C 9 s( 0.00%)p 1.00( 91.72%)d 0.09( 8.28%) 0.0000 -0.0001 0.0025 0.0003 -0.0070 -0.9554 0.0000 0.0001 -0.0005 -0.0661 0.0004 0.2496 0.0004 -0.1394 0.0320 72. (0.00095) RY*( 3) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0071 0.9576 0.0000 0.0031 -0.1022 -0.0004 -0.2694 -0.0021 -0.0016 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 -0.0021 0.0534 -0.0001 0.0025 0.0283 -0.7500 0.0002 -0.0549 -0.0025 0.0021 0.4436 74. (0.00003) RY*( 5) C 9 s( 28.33%)p 0.21( 5.98%)d 2.32( 65.69%) 75. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 7.72%)d11.95( 92.28%) 76. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 7.69%)d12.00( 92.31%) 77. (0.00000) RY*( 8) C 9 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 78. (0.00000) RY*( 9) C 9 s( 0.01%)p 1.00( 0.64%)d99.99( 99.36%) 79. (0.00000) RY*(10) C 9 s( 87.22%)p 0.01( 1.31%)d 0.13( 11.47%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0429 0.0486 -0.2077 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.94( 95.44%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0403 0.0009 -0.2141 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.88( 95.43%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0425 -0.0475 -0.2081 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.94( 95.44%) 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( 61.14%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7795 0.0565 -0.0081 -0.2560 0.0151 0.4932 -0.0068 -0.2274 -0.1067 0.0458 -0.0841 -0.0658 -0.0534 93. (0.00094) RY*( 2) C 13 s( 0.01%)p 1.00( 91.71%)d 0.09( 8.28%) 0.0000 -0.0002 0.0081 0.0007 -0.0063 -0.8406 -0.0033 -0.4583 -0.0002 -0.0222 0.1427 0.0093 0.0176 -0.2488 0.0129 94. (0.00094) RY*( 3) C 13 s( 0.01%)p 1.00( 91.66%)d 0.09( 8.33%) 0.0000 -0.0002 0.0089 0.0007 -0.0015 -0.1872 0.0023 0.3001 0.0066 0.8897 0.0146 0.0533 -0.1461 0.0132 0.2423 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 -0.0127 0.3343 0.0233 -0.6160 -0.0103 0.2724 -0.2818 0.1247 -0.2298 -0.1833 -0.1355 96. (0.00003) RY*( 5) C 13 s( 28.36%)p 0.21( 5.97%)d 2.32( 65.67%) 97. (0.00001) RY*( 6) C 13 s( 0.75%)p10.17( 7.65%)d99.99( 91.60%) 98. (0.00000) RY*( 7) C 13 s( 0.01%)p 1.00( 0.71%)d99.99( 99.28%) 99. (0.00001) RY*( 8) C 13 s( 4.47%)p 0.70( 3.12%)d20.65( 92.41%) 100. (0.00000) RY*( 9) C 13 s( 79.55%)p 0.02( 1.21%)d 0.24( 19.24%) 101. (0.00001) RY*(10) C 13 s( 2.42%)p 2.20( 5.34%)d38.04( 92.24%) 102. (0.00058) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1067 -0.1882 0.0245 103. (0.00005) RY*( 2) H 14 s( 1.19%)p82.85( 98.81%) 104. (0.00006) RY*( 3) H 14 s( 3.37%)p28.66( 96.63%) 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 0.9759 0.0455 -0.1890 0.0987 107. (0.00006) RY*( 2) H 15 s( 3.48%)p27.70( 96.52%) 108. (0.00005) RY*( 3) H 15 s( 1.09%)p90.65( 98.91%) 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 0.9759 0.1288 -0.1407 0.1055 111. (0.00006) RY*( 2) H 16 s( 2.36%)p41.41( 97.64%) 112. (0.00006) RY*( 3) H 16 s( 2.22%)p44.07( 97.78%) 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%)d37.30( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0008 0.0000 0.1060 0.1220 0.0000 0.0007 0.0008 0.7653 0.0067 0.6230 0.0041 0.0009 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.59%)d37.67( 97.41%) 0.0000 0.0000 0.0000 0.0006 0.0001 0.0000 0.1050 0.1197 0.0000 -0.0008 -0.0009 0.0000 0.0143 0.0173 0.0009 0.5118 -0.0009 -0.8439 0.0022 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.62%)d37.12( 97.38%) 0.0000 0.0000 0.0000 0.0020 0.0001 0.0000 0.0144 0.0165 0.0000 0.0006 0.0007 0.0000 -0.1050 -0.1214 0.0028 -0.0894 -0.0036 -0.0517 0.9814 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 0.0003 0.0000 0.0000 -0.0003 -0.0007 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0006 0.0062 -0.8502 0.0051 -0.5159 -0.1045 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0002 0.0000 0.0000 0.0001 -0.6313 0.0003 0.7755 -0.0013 0.0046 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 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0001 0.0018 0.0000 0.0001 0.0000 0.0007 -0.0017 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 -0.0001 0.0015 0.0000 0.0000 0.0001 0.0021 0.0000 0.0000 0.0001 0.0000 0.0117 -0.9925 0.0002 0.0192 0.0010 -0.0085 -0.1202 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 -0.0001 0.0011 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0020 -0.0007 -0.0610 -0.0003 0.1024 -0.0164 122. (0.00049) RY*( 9) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0001 -0.0943 -0.0004 -0.0765 -0.0012 -0.0008 123. (0.00000) RY*(10) P 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.87%)p 3.02( 75.09%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.8356 -0.0079 0.0029 -0.0184 0.2282 -0.0090 -0.0046 -0.0115 0.0030 0.0147 -0.0073 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0214 0.0027 -0.0042 125. (0.00440) BD*( 1) C 1 - H 3 ( 35.21%) 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 0.0622 -0.0103 -0.0002 -0.0184 -0.8639 -0.0060 0.0020 -0.0055 -0.0050 -0.0006 0.0193 ( 64.79%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0000 0.0027 0.0218 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 0.0071 -0.0005 -0.3820 0.0112 0.7103 0.0165 -0.3161 0.0092 0.0133 -0.0098 0.0110 0.0041 0.0045 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0076 -0.0197 0.0063 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.42%) 0.6358* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.3888 0.0071 -0.7031 0.0129 -0.3177 0.0059 -0.0184 -0.0083 -0.0151 0.0116 0.0086 ( 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 0.3869 -0.0006 0.0000 0.7007 -0.0010 0.0000 0.3174 -0.0004 -0.0585 -0.0265 -0.0479 0.0368 0.0273 128. (0.00440) BD*( 1) C 5 - H 6 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.0634 0.0217 0.0024 -0.0001 -0.8638 -0.0036 0.0000 0.0035 -0.0001 0.0016 0.0204 ( 64.79%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0048 0.0000 0.0215 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.21%) 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 -0.3897 -0.0208 -0.7048 0.0020 -0.3190 0.0069 -0.0089 -0.0038 -0.0139 0.0108 0.0052 ( 64.79%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0125 0.0168 0.0067 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.21%) 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 -0.3854 -0.0208 0.7090 -0.0019 -0.3148 0.0069 0.0088 -0.0037 0.0138 0.0109 0.0053 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0124 -0.0169 0.0066 131. (0.04348) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.8332 0.0153 0.0018 0.0000 0.2287 -0.0042 -0.0001 -0.0129 0.0000 0.0234 -0.0115 ( 59.57%) -0.7718* P 17 s( 25.02%)p 2.96( 74.13%)d 0.03( 0.85%) 0.0000 0.0001 0.5002 -0.0009 0.0000 0.0000 0.8301 -0.0012 0.0000 -0.0018 0.0000 0.0000 -0.2287 0.0003 -0.0003 -0.0409 0.0001 0.0743 -0.0364 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.3886 0.0027 -0.7045 0.0020 -0.3208 -0.0217 -0.0154 -0.0032 -0.0061 0.0092 0.0079 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0090 0.0168 0.0110 133. (0.00438) BD*( 1) C 9 - H 11 ( 35.22%) 0.5935* C 9 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.8350 0.0006 0.0020 -0.0001 0.2305 0.0220 -0.0001 -0.0032 0.0000 0.0185 -0.0089 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0202 0.0000 -0.0089 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.3839 0.0026 0.7093 -0.0019 -0.3158 -0.0217 0.0153 -0.0031 0.0059 0.0094 0.0080 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0089 -0.0169 0.0109 135. (0.04342) 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 0.0619 -0.0011 0.0028 -0.0001 -0.8618 0.0158 0.0000 -0.0036 -0.0002 0.0001 0.0288 ( 59.57%) -0.7718* P 17 s( 24.98%)p 2.97( 74.17%)d 0.03( 0.85%) 0.0000 0.0001 0.4998 -0.0007 0.0000 0.0000 -0.0611 0.0001 0.0000 -0.0028 0.0000 0.0000 0.8590 -0.0013 0.0000 -0.0113 -0.0005 0.0004 0.0916 136. (0.00440) BD*( 1) C 13 - H 14 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.0625 -0.0102 0.0060 0.0185 -0.8639 -0.0058 -0.0020 -0.0055 0.0048 -0.0006 0.0193 ( 64.79%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0000 -0.0029 0.0218 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.87%)p 3.02( 75.09%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.8357 -0.0078 0.0007 0.0186 0.2280 -0.0088 0.0045 -0.0115 -0.0029 0.0147 -0.0073 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0214 -0.0028 -0.0042 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 -0.3863 0.0111 -0.7056 -0.0166 -0.3213 0.0091 -0.0132 -0.0100 -0.0110 0.0038 0.0044 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0077 0.0196 0.0065 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.42%) 0.6358* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.3844 0.0070 0.7077 -0.0130 -0.3128 0.0058 0.0183 -0.0081 0.0149 0.0119 0.0088 ( 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 0.3824 -0.0006 0.0000 -0.7054 0.0010 0.0000 0.3125 -0.0004 0.0582 -0.0258 0.0475 0.0379 0.0279 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 74.9 180.1 75.4 181.1 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 176.1 355.0 176.4 340.3 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 68.8 297.9 69.4 297.0 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 175.4 1.9 174.4 1.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 68.6 60.7 69.0 59.7 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 68.9 298.9 69.3 299.9 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 67.9 61.1 66.9 61.2 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 74.2 179.9 73.2 179.9 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 68.2 298.4 67.2 298.3 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 176.0 10.5 176.2 25.2 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 74.9 179.6 75.4 178.7 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 68.4 61.6 69.0 62.5 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.89 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 2.87 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.89 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.89 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.87 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 2.87 0.72 0.041 12. BD ( 1) C 9 - P 17 /125. BD*( 1) C 1 - H 3 1.21 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 1.21 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 1.21 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 2.87 0.72 0.041 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 5 - P 17 2.89 0.72 0.041 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /122. RY*( 9) P 17 0.80 10.49 0.082 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 /121. RY*( 8) P 17 1.12 10.49 0.097 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 1.21 10.48 0.100 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 /122. RY*( 9) P 17 0.81 10.49 0.082 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 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 0.70 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 1.98382 -0.69147 131(v) 2. BD ( 1) C 1 - H 3 1.98387 -0.69149 135(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69149 139(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78620 131(g),139(g),135(g),138(v) 132(v),129(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69152 135(v) 6. BD ( 1) C 5 - H 7 1.98381 -0.69151 127(v) 7. BD ( 1) C 5 - H 8 1.98381 -0.69151 139(v) 8. BD ( 1) C 5 - P 17 1.98032 -0.78634 127(g),139(g),135(g),124(v) 137(v),133(v) 9. BD ( 1) C 9 - H 10 1.98388 -0.69145 127(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69144 131(v) 11. BD ( 1) C 9 - H 12 1.98388 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98029 -0.78594 131(g),127(g),139(g),125(v) 136(v),128(v) 13. BD ( 1) C 13 - H 14 1.98387 -0.69149 135(v) 14. BD ( 1) C 13 - H 15 1.98382 -0.69147 131(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69149 127(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78620 131(g),127(g),135(g),126(v) 134(v),130(v) 17. CR ( 1) C 1 1.99942 -10.25521 122(v),40(v),44(v),36(v) 18. CR ( 1) C 5 1.99942 -10.25525 121(v),58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25521 120(v),80(v),88(v),84(v) 20. CR ( 1) C 13 1.99942 -10.25521 122(v),102(v),110(v),106(v) 21. CR ( 1) P 17 2.00000 -76.49153 22. CR ( 2) P 17 1.99865 -7.46633 131(g),127(g),139(g),135(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 -4.96019 26. RY*( 1) C 1 0.00114 0.96564 27. RY*( 2) C 1 0.00094 0.65326 28. RY*( 3) C 1 0.00094 0.65419 29. RY*( 4) C 1 0.00016 0.83843 30. RY*( 5) C 1 0.00003 2.13123 31. RY*( 6) C 1 0.00001 1.98515 32. RY*( 7) C 1 0.00000 1.95677 33. RY*( 8) C 1 0.00001 1.87661 34. RY*( 9) C 1 0.00000 3.53955 35. RY*( 10) C 1 0.00001 2.20318 36. RY*( 1) H 2 0.00059 0.56875 37. RY*( 2) H 2 0.00006 2.08179 38. RY*( 3) H 2 0.00005 2.12139 39. RY*( 4) H 2 0.00000 2.81571 40. RY*( 1) H 3 0.00058 0.56839 41. RY*( 2) H 3 0.00005 2.11968 42. RY*( 3) H 3 0.00006 2.08363 43. RY*( 4) H 3 0.00000 2.81573 44. RY*( 1) H 4 0.00059 0.56867 45. RY*( 2) H 4 0.00006 2.09985 46. RY*( 3) H 4 0.00006 2.10331 47. RY*( 4) H 4 0.00000 2.81576 48. RY*( 1) C 5 0.00114 0.96568 49. RY*( 2) C 5 0.00094 0.65327 50. RY*( 3) C 5 0.00094 0.65392 51. RY*( 4) C 5 0.00016 0.83840 52. RY*( 5) C 5 0.00003 2.13191 53. RY*( 6) C 5 0.00001 1.87786 54. RY*( 7) C 5 0.00001 1.80119 55. RY*( 8) C 5 0.00000 2.05766 56. RY*( 9) C 5 0.00000 3.56832 57. RY*( 10) C 5 0.00000 2.25529 58. RY*( 1) H 6 0.00058 0.56851 59. RY*( 2) H 6 0.00007 2.06271 60. RY*( 3) H 6 0.00005 2.14044 61. RY*( 4) H 6 0.00000 2.81567 62. RY*( 1) H 7 0.00059 0.56879 63. RY*( 2) H 7 0.00007 2.06260 64. RY*( 3) H 7 0.00005 2.14034 65. RY*( 4) H 7 0.00000 2.81570 66. RY*( 1) H 8 0.00059 0.56878 67. RY*( 2) H 8 0.00007 2.06260 68. RY*( 3) H 8 0.00005 2.14034 69. RY*( 4) H 8 0.00000 2.81570 70. RY*( 1) C 9 0.00115 0.96563 71. RY*( 2) C 9 0.00095 0.65311 72. RY*( 3) C 9 0.00095 0.65385 73. RY*( 4) C 9 0.00016 0.83853 74. RY*( 5) C 9 0.00003 2.13071 75. RY*( 6) C 9 0.00001 1.87820 76. RY*( 7) C 9 0.00001 1.87793 77. RY*( 8) C 9 0.00000 2.05718 78. RY*( 9) C 9 0.00000 2.05828 79. RY*( 10) C 9 0.00000 3.69084 80. RY*( 1) H 10 0.00059 0.56842 81. RY*( 2) H 10 0.00007 2.06296 82. RY*( 3) H 10 0.00005 2.14048 83. RY*( 4) H 10 0.00000 2.81566 84. RY*( 1) H 11 0.00059 0.56862 85. RY*( 2) H 11 0.00007 2.06296 86. RY*( 3) H 11 0.00005 2.14047 87. RY*( 4) H 11 0.00000 2.81584 88. RY*( 1) H 12 0.00059 0.56843 89. RY*( 2) H 12 0.00007 2.06296 90. RY*( 3) H 12 0.00005 2.14048 91. RY*( 4) H 12 0.00000 2.81565 92. RY*( 1) C 13 0.00114 0.96563 93. RY*( 2) C 13 0.00094 0.65325 94. RY*( 3) C 13 0.00094 0.65419 95. RY*( 4) C 13 0.00016 0.83843 96. RY*( 5) C 13 0.00003 2.13123 97. RY*( 6) C 13 0.00001 1.98405 98. RY*( 7) C 13 0.00000 1.95952 99. RY*( 8) C 13 0.00001 1.87566 100. RY*( 9) C 13 0.00000 3.53842 101. RY*( 10) C 13 0.00001 2.20360 102. RY*( 1) H 14 0.00058 0.56838 103. RY*( 2) H 14 0.00005 2.12011 104. RY*( 3) H 14 0.00006 2.08320 105. RY*( 4) H 14 0.00000 2.81574 106. RY*( 1) H 15 0.00059 0.56875 107. RY*( 2) H 15 0.00006 2.08125 108. RY*( 3) H 15 0.00005 2.12193 109. RY*( 4) H 15 0.00000 2.81571 110. RY*( 1) H 16 0.00059 0.56868 111. RY*( 2) H 16 0.00006 2.10010 112. RY*( 3) H 16 0.00006 2.10305 113. RY*( 4) H 16 0.00000 2.81576 114. RY*( 1) P 17 0.00546 0.85507 115. RY*( 2) P 17 0.00546 0.85505 116. RY*( 3) P 17 0.00546 0.85501 117. RY*( 4) P 17 0.00448 0.65135 118. RY*( 5) P 17 0.00448 0.65132 119. RY*( 6) P 17 0.00204 0.50089 120. RY*( 7) P 17 0.00048 0.22977 121. RY*( 8) P 17 0.00048 0.23004 122. RY*( 9) P 17 0.00049 0.22998 123. RY*( 10) P 17 0.00000 3.25260 124. BD*( 1) C 1 - H 2 0.00439 0.27754 125. BD*( 1) C 1 - H 3 0.00440 0.27774 126. BD*( 1) C 1 - H 4 0.00439 0.27767 127. BD*( 1) C 1 - P 17 0.04344 0.03240 128. BD*( 1) C 5 - H 6 0.00440 0.27769 129. BD*( 1) C 5 - H 7 0.00439 0.27759 130. BD*( 1) C 5 - H 8 0.00439 0.27759 131. BD*( 1) C 5 - P 17 0.04348 0.03244 132. BD*( 1) C 9 - H 10 0.00439 0.27766 133. BD*( 1) C 9 - H 11 0.00438 0.27769 134. BD*( 1) C 9 - H 12 0.00439 0.27766 135. BD*( 1) C 9 - P 17 0.04342 0.03220 136. BD*( 1) C 13 - H 14 0.00440 0.27774 137. BD*( 1) C 13 - H 15 0.00439 0.27754 138. BD*( 1) C 13 - H 16 0.00439 0.27767 139. BD*( 1) C 13 - P 17 0.04344 0.03240 ------------------------------- Total Lewis 49.72318 ( 99.4464%) Valence non-Lewis 0.22650 ( 0.4530%) Rydberg non-Lewis 0.05032 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-5-6-4\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\21-Jan -2013\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\P2stopt \\1,1\C,0,3.52395374,-2.73426894,1.48292975\H,0,4.61720646,-2.72838249 ,1.4877307\H,0,3.16244273,-1.70257735,1.49319268\H,0,3.16657881,-3.245 98307,2.38048714\C,0,1.10083912,-3.5897668,0.0000021\H,0,0.72733551,-2 .56230027,0.00066628\H,0,0.7287049,-4.10332958,-0.89049421\H,0,0.72869 689,-4.10448802,0.88982584\C,0,3.52257008,-5.30206747,-0.00012877\H,0, 3.16254921,-5.82497376,-0.89021357\H,0,4.61577603,-5.31006662,-0.00028 582\H,0,3.16279884,-5.82500789,0.89003646\C,0,3.52394104,-2.73404347,- 1.48280036\H,0,3.16218775,-1.70243651,-1.49306261\H,0,4.61719272,-2.72 78975,-1.48746466\H,0,3.16679678,-3.24580131,-2.38042436\P,0,2.9169911 7,-3.5894026,0.00000238\\Version=EM64L-G09RevC.01\State=1-A\HF=-500.82 69822\RMSD=2.084e-09\Dipole=-0.0006629,0.000595,0.0000014\Quadrupole=0 .0038814,-0.0027488,-0.0011326,0.0027252,0.0000159,0.0000029\PG=C01 [X (C4H12P1)]\\@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 13:05:55 2013.