Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6732. 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 18-Nov-2013 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\PCH34_EGY.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------ [P(CH3)4)]+ energy ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0.00001 0.00002 0.00001 C -0.84302 -0.93818 1.30702 H -0.11832 -1.54428 1.85723 H -1.33323 -0.25108 2.00191 H -1.59637 -1.59661 0.86633 C -1.21463 1.00187 -0.90563 H -1.70679 1.69874 -0.22195 H -0.71488 1.57017 -1.69466 H -1.96981 0.35327 -1.35764 C 0.80957 -1.15281 -1.14666 H 1.31964 -0.59563 -1.93702 H 1.54268 -1.75992 -0.60886 H 0.06466 -1.81241 -1.59978 C 1.24807 1.0891 0.74526 H 0.7685 1.78668 1.43712 H 1.9833 0.49333 1.29278 H 1.76053 1.65757 -0.03546 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000012 0.000019 0.000007 2 6 0 -0.843019 -0.938179 1.307019 3 1 0 -0.118315 -1.544284 1.857226 4 1 0 -1.333230 -0.251078 2.001907 5 1 0 -1.596366 -1.596606 0.866332 6 6 0 -1.214632 1.001867 -0.905634 7 1 0 -1.706788 1.698740 -0.221947 8 1 0 -0.714880 1.570165 -1.694661 9 1 0 -1.969808 0.353268 -1.357639 10 6 0 0.809566 -1.152808 -1.146663 11 1 0 1.319637 -0.595633 -1.937016 12 1 0 1.542680 -1.759923 -0.608857 13 1 0 0.064656 -1.812412 -1.599775 14 6 0 1.248070 1.089102 0.745259 15 1 0 0.768499 1.786681 1.437124 16 1 0 1.983301 0.493334 1.292776 17 1 0 1.760532 1.657568 -0.035457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816369 0.000000 3 H 2.418292 1.093292 0.000000 4 H 2.418303 1.093290 1.780262 0.000000 5 H 2.418295 1.093281 1.780237 1.780229 0.000000 6 C 1.816382 2.966093 3.913846 3.168238 3.168224 7 H 2.418281 3.168150 4.166943 2.981084 3.472153 8 H 2.418332 3.913859 4.761469 4.167001 4.167030 9 H 2.418301 3.168263 4.167024 3.472321 2.981193 10 C 1.816381 2.966085 3.168212 3.913845 3.168219 11 H 2.418320 3.913845 4.167003 4.761464 4.166987 12 H 2.418251 3.168186 2.981102 4.166961 3.472242 13 H 2.418344 3.168219 3.472208 4.167009 2.981149 14 C 1.816357 2.966158 3.168312 3.168337 3.913886 15 H 2.418272 3.168403 3.472499 2.981393 4.167136 16 H 2.418273 3.168204 2.981154 3.472232 4.166980 17 H 2.418296 3.913901 4.167034 4.167151 4.761474 6 7 8 9 10 6 C 0.000000 7 H 1.093287 0.000000 8 H 1.093288 1.780253 0.000000 9 H 1.093289 1.780245 1.780243 0.000000 10 C 2.966159 3.913881 3.168410 3.168232 0.000000 11 H 3.168324 4.167116 2.981388 3.472253 1.093286 12 H 3.913864 4.761417 4.167137 4.166992 1.093289 13 H 3.168371 4.167087 3.472536 2.981249 1.093288 14 C 2.966135 3.168333 3.168249 3.913869 2.966111 15 H 3.168163 2.981157 3.472084 4.166977 3.913852 16 H 3.913871 4.167031 4.167076 4.761448 3.168328 17 H 3.168399 3.472576 2.981319 4.167109 3.168174 11 12 13 14 15 11 H 0.000000 12 H 1.780260 0.000000 13 H 1.780242 1.780233 0.000000 14 C 3.168289 3.168181 3.913877 0.000000 15 H 4.167013 4.166989 4.761473 1.093290 0.000000 16 H 3.472442 2.981195 4.167075 1.093288 1.780260 17 H 2.981146 3.472102 4.166995 1.093292 1.780251 16 17 16 H 0.000000 17 H 1.780244 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 15 0 0.000012 0.000019 0.000007 2 6 0 -0.850112 -0.934217 1.305262 3 1 0 -0.130232 -1.547835 1.853468 4 1 0 -1.333996 -0.244698 2.002187 5 1 0 -1.609329 -1.585109 0.863456 6 6 0 -1.206656 1.014420 -0.902316 7 1 0 -1.692409 1.713755 -0.216567 8 1 0 -0.702605 1.580404 -1.690271 9 1 0 -1.967626 0.373399 -1.355414 10 6 0 0.798963 -1.156802 -1.150072 11 1 0 1.313237 -0.602025 -1.939388 12 1 0 1.527237 -1.771472 -0.614275 13 1 0 0.048165 -1.808912 -1.604311 14 6 0 1.257790 1.076581 0.747108 15 1 0 0.784633 1.776494 1.441029 16 1 0 1.988283 0.473216 1.292643 17 1 0 1.774557 1.642604 -0.032545 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091066 3.3090860 3.3089758 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 262.6818302362 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= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827011051 A.U. after 12 cycles NFock= 12 Conv=0.41D-09 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99276 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57877 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11004 -0.11004 -0.11003 -0.10154 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19723 0.19723 0.24760 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43578 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46737 0.46738 0.46739 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57689 0.57692 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69736 0.69737 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71621 0.71622 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81616 0.81616 0.81617 1.09569 Alpha virt. eigenvalues -- 1.09570 1.09573 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23840 1.30724 1.30725 1.50576 1.50578 Alpha virt. eigenvalues -- 1.50580 1.75112 1.85231 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87434 1.88006 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93273 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96540 2.14682 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19109 2.19109 2.19110 2.19410 2.19411 Alpha virt. eigenvalues -- 2.41966 2.47508 2.47509 2.47510 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65367 2.65367 2.65369 2.67388 Alpha virt. eigenvalues -- 2.67389 2.67390 2.95830 3.00656 3.00656 Alpha virt. eigenvalues -- 3.00657 3.22460 3.22460 3.22461 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25159 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27345 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 1 1 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00001 2 2S 0.01418 -0.00007 -0.00006 -0.00005 -0.00032 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02733 -0.00025 -0.00021 -0.00015 -0.00105 7 3PX 0.00000 0.00036 -0.00006 -0.00035 -0.00002 8 3PY 0.00000 0.00030 -0.00020 0.00035 -0.00008 9 3PZ 0.00000 0.00015 0.00045 0.00009 -0.00014 10 4S 0.00415 0.00351 0.00302 0.00215 0.01501 11 4PX 0.00000 0.00188 -0.00031 -0.00183 -0.00012 12 4PY 0.00000 0.00157 -0.00103 0.00181 -0.00042 13 4PZ 0.00000 0.00081 0.00236 0.00048 -0.00073 14 5XX 0.00946 -0.00004 -0.00005 -0.00002 -0.00021 15 5YY 0.00946 -0.00005 -0.00005 -0.00003 -0.00021 16 5ZZ 0.00946 -0.00006 -0.00003 -0.00004 -0.00021 17 5XY 0.00000 0.00003 0.00003 0.00000 -0.00001 18 5XZ 0.00000 0.00002 -0.00002 0.00003 0.00000 19 5YZ 0.00000 0.00002 -0.00002 -0.00004 0.00000 20 2 C 1S 0.00000 -0.25071 0.86596 0.15455 0.38638 21 2S 0.00007 -0.01258 0.04372 0.00783 0.01974 22 2PX 0.00004 -0.00008 0.00016 0.00006 0.00007 23 2PY 0.00005 -0.00008 0.00019 -0.00001 0.00008 24 2PZ -0.00006 0.00005 -0.00028 -0.00005 -0.00009 25 3S 0.00069 0.00351 -0.01390 -0.00267 -0.00782 26 3PX -0.00003 0.00006 -0.00057 -0.00033 -0.00101 27 3PY -0.00004 0.00003 -0.00068 -0.00006 -0.00113 28 3PZ 0.00005 0.00019 0.00102 0.00032 0.00147 29 4XX -0.00002 0.00225 -0.00785 -0.00137 -0.00349 30 4YY -0.00003 0.00225 -0.00785 -0.00143 -0.00349 31 4ZZ -0.00008 0.00232 -0.00790 -0.00141 -0.00358 32 4XY -0.00006 -0.00001 -0.00009 -0.00002 -0.00007 33 4XZ 0.00008 -0.00001 0.00012 0.00000 0.00011 34 4YZ 0.00009 -0.00002 0.00012 0.00006 0.00011 35 3 H 1S -0.00007 0.00006 -0.00009 -0.00004 0.00001 36 2S -0.00033 -0.00095 0.00157 0.00076 0.00030 37 3PX 0.00001 -0.00005 0.00015 0.00004 0.00008 38 3PY -0.00003 -0.00002 -0.00011 0.00001 -0.00005 39 3PZ 0.00003 0.00000 0.00008 -0.00005 0.00006 40 4 H 1S -0.00007 0.00006 -0.00010 0.00002 0.00001 41 2S -0.00033 -0.00093 0.00171 -0.00028 0.00041 42 3PX -0.00002 -0.00003 -0.00008 -0.00004 -0.00003 43 3PY 0.00001 -0.00005 0.00015 0.00001 0.00008 44 3PZ 0.00003 -0.00001 0.00010 0.00009 0.00006 45 5 H 1S -0.00007 0.00002 -0.00012 -0.00001 0.00002 46 2S -0.00033 -0.00013 0.00198 0.00027 0.00009 47 3PX -0.00003 0.00007 -0.00011 0.00000 -0.00010 48 3PY -0.00003 0.00007 -0.00008 -0.00004 -0.00008 49 3PZ 0.00000 0.00000 -0.00013 -0.00003 -0.00004 50 6 C 1S 0.00000 -0.14091 -0.40799 0.71492 0.53711 51 2S 0.00007 -0.00705 -0.02052 0.03609 0.02734 52 2PX 0.00006 -0.00007 -0.00010 0.00022 0.00013 53 2PY -0.00005 0.00000 0.00011 -0.00019 -0.00010 54 2PZ 0.00004 -0.00004 -0.00012 0.00013 0.00011 55 3S 0.00069 0.00179 0.00602 -0.01144 -0.01018 56 3PX -0.00005 -0.00004 -0.00001 -0.00075 -0.00152 57 3PY 0.00004 0.00028 -0.00009 0.00065 0.00123 58 3PZ -0.00004 -0.00008 0.00020 -0.00042 -0.00118 59 4XX -0.00007 0.00125 0.00374 -0.00651 -0.00492 60 4YY -0.00004 0.00132 0.00370 -0.00648 -0.00489 61 4ZZ -0.00003 0.00127 0.00367 -0.00650 -0.00485 62 4XY 0.00009 -0.00002 -0.00005 0.00009 0.00014 63 4XZ -0.00008 -0.00002 0.00003 -0.00011 -0.00011 64 4YZ 0.00007 -0.00002 -0.00001 0.00009 0.00010 65 7 H 1S -0.00007 0.00005 0.00009 -0.00007 -0.00002 66 2S -0.00033 -0.00067 -0.00136 0.00107 0.00078 67 3PX -0.00002 -0.00004 0.00000 -0.00008 -0.00004 68 3PY 0.00003 -0.00001 0.00000 0.00012 0.00007 69 3PZ 0.00001 -0.00002 -0.00008 0.00012 0.00011 70 8 H 1S -0.00007 0.00005 0.00004 -0.00010 0.00000 71 2S -0.00033 -0.00077 -0.00054 0.00169 0.00055 72 3PX 0.00000 -0.00004 -0.00004 0.00011 0.00008 73 3PY 0.00002 0.00000 -0.00008 0.00003 0.00008 74 3PZ -0.00003 -0.00003 0.00009 -0.00009 -0.00010 75 9 H 1S -0.00007 0.00000 0.00007 -0.00010 0.00000 76 2S -0.00033 0.00013 -0.00108 0.00162 0.00045 77 3PX -0.00003 0.00007 0.00005 -0.00006 -0.00011 78 3PY -0.00001 0.00000 0.00007 -0.00013 -0.00009 79 3PZ -0.00002 0.00005 -0.00001 -0.00006 -0.00006 80 10 C 1S 0.00000 -0.11274 -0.22178 -0.66803 0.69120 81 2S 0.00007 -0.00563 -0.01113 -0.03365 0.03512 82 2PX -0.00004 -0.00002 0.00004 0.00015 -0.00011 83 2PY 0.00006 -0.00006 -0.00003 -0.00020 0.00017 84 2PZ 0.00006 -0.00004 -0.00010 -0.00017 0.00018 85 3S 0.00069 0.00135 0.00311 0.01019 -0.01259 86 3PX 0.00003 0.00028 0.00004 -0.00030 0.00105 87 3PY -0.00005 -0.00007 -0.00018 0.00038 -0.00157 88 3PZ -0.00005 -0.00013 0.00009 0.00027 -0.00158 89 4XX -0.00002 0.00105 0.00201 0.00603 -0.00624 90 4YY -0.00006 0.00100 0.00205 0.00607 -0.00632 91 4ZZ -0.00006 0.00101 0.00198 0.00610 -0.00631 92 4XY 0.00007 -0.00002 -0.00003 -0.00005 0.00012 93 4XZ 0.00007 -0.00002 0.00000 -0.00006 0.00012 94 4YZ -0.00010 -0.00002 0.00002 0.00009 -0.00017 95 11 H 1S -0.00007 0.00005 0.00002 0.00011 -0.00003 96 2S -0.00033 -0.00070 -0.00009 -0.00164 0.00092 97 3PX 0.00002 0.00000 -0.00006 -0.00003 0.00008 98 3PY 0.00000 -0.00003 -0.00001 -0.00011 0.00011 99 3PZ -0.00003 -0.00004 0.00007 0.00008 -0.00012 100 12 H 1S -0.00007 0.00004 0.00007 0.00008 -0.00003 101 2S -0.00033 -0.00062 -0.00105 -0.00122 0.00103 102 3PX 0.00003 -0.00001 0.00003 -0.00011 0.00011 103 3PY -0.00003 -0.00004 -0.00002 0.00009 -0.00008 104 3PZ 0.00000 -0.00002 -0.00006 -0.00009 0.00011 105 13 H 1S -0.00007 0.00000 0.00005 0.00011 -0.00002 106 2S -0.00033 0.00020 -0.00064 -0.00171 0.00083 107 3PX -0.00001 0.00001 0.00004 0.00013 -0.00014 108 3PY -0.00003 0.00006 0.00003 0.00004 -0.00011 109 3PZ -0.00002 0.00005 -0.00002 0.00003 -0.00007 110 14 C 1S 0.00000 0.94364 0.14266 0.06800 0.26547 111 2S 0.00007 0.04765 0.00725 0.00347 0.01365 112 2PX -0.00006 -0.00028 -0.00003 0.00002 -0.00006 113 2PY -0.00005 -0.00024 -0.00001 -0.00005 -0.00005 114 2PZ -0.00004 -0.00016 -0.00007 -0.00002 -0.00003 115 3S 0.00069 -0.01517 -0.00259 -0.00132 -0.00593 116 3PX 0.00005 0.00104 0.00031 0.00008 0.00139 117 3PY 0.00004 0.00089 0.00021 0.00033 0.00116 118 3PZ 0.00003 0.00059 0.00038 0.00017 0.00077 119 4XX -0.00007 -0.00862 -0.00132 -0.00067 -0.00245 120 4YY -0.00005 -0.00858 -0.00132 -0.00058 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2PZ 0.72477 115 3S 0.69084 116 3PX 0.32792 117 3PY 0.33976 118 3PZ 0.35659 119 4XX -0.01031 120 4YY -0.01102 121 4ZZ -0.01091 122 4XY 0.00725 123 4XZ 0.00631 124 4YZ 0.00721 125 15 H 1S 0.51537 126 2S 0.27858 127 3PX 0.00330 128 3PY 0.00485 129 3PZ 0.00467 130 16 H 1S 0.51537 131 2S 0.27858 132 3PX 0.00515 133 3PY 0.00388 134 3PZ 0.00379 135 17 H 1S 0.51537 136 2S 0.27858 137 3PX 0.00384 138 3PY 0.00403 139 3PZ 0.00495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150651 0.345298 -0.021436 -0.021436 -0.021433 0.345287 2 C 0.345298 5.135737 0.377513 0.377514 0.377516 -0.032270 3 H -0.021436 0.377513 0.484056 -0.016358 -0.016360 0.001668 4 H -0.021436 0.377514 -0.016358 0.484056 -0.016361 -0.001795 5 H -0.021433 0.377516 -0.016360 -0.016361 0.484049 -0.001795 6 C 0.345287 -0.032270 0.001668 -0.001795 -0.001795 5.135744 7 H -0.021435 -0.001796 0.000006 0.000785 -0.000137 0.377514 8 H -0.021435 0.001668 -0.000029 0.000006 0.000006 0.377516 9 H -0.021434 -0.001795 0.000006 -0.000137 0.000785 0.377516 10 C 0.345285 -0.032269 -0.001795 0.001668 -0.001795 -0.032267 11 H -0.021435 0.001668 0.000006 -0.000029 0.000006 -0.001795 12 H -0.021437 -0.001795 0.000785 0.000006 -0.000137 0.001668 13 H -0.021432 -0.001795 -0.000137 0.000006 0.000785 -0.001795 14 C 0.345294 -0.032265 -0.001795 -0.001795 0.001668 -0.032268 15 H -0.021436 -0.001795 -0.000137 0.000785 0.000006 -0.001796 16 H -0.021435 -0.001796 0.000785 -0.000137 0.000006 0.001668 17 H -0.021433 0.001668 0.000006 0.000006 -0.000029 -0.001795 7 8 9 10 11 12 1 P -0.021435 -0.021435 -0.021434 0.345285 -0.021435 -0.021437 2 C -0.001796 0.001668 -0.001795 -0.032269 0.001668 -0.001795 3 H 0.000006 -0.000029 0.000006 -0.001795 0.000006 0.000785 4 H 0.000785 0.000006 -0.000137 0.001668 -0.000029 0.000006 5 H -0.000137 0.000006 0.000785 -0.001795 0.000006 -0.000137 6 C 0.377514 0.377516 0.377516 -0.032267 -0.001795 0.001668 7 H 0.484061 -0.016360 -0.016360 0.001668 0.000006 -0.000029 8 H -0.016360 0.484054 -0.016360 -0.001794 0.000785 0.000006 9 H -0.016360 -0.016360 0.484055 -0.001795 -0.000137 0.000006 10 C 0.001668 -0.001794 -0.001795 5.135739 0.377517 0.377513 11 H 0.000006 0.000785 -0.000137 0.377517 0.484054 -0.016359 12 H -0.000029 0.000006 0.000006 0.377513 -0.016359 0.484068 13 H 0.000006 -0.000137 0.000785 0.377516 -0.016360 -0.016362 14 C -0.001795 -0.001795 0.001668 -0.032268 -0.001795 -0.001795 15 H 0.000785 -0.000137 0.000006 0.001668 0.000006 0.000006 16 H 0.000006 0.000006 -0.000029 -0.001795 -0.000137 0.000785 17 H -0.000137 0.000785 0.000006 -0.001796 0.000785 -0.000137 13 14 15 16 17 1 P -0.021432 0.345294 -0.021436 -0.021435 -0.021433 2 C -0.001795 -0.032265 -0.001795 -0.001796 0.001668 3 H -0.000137 -0.001795 -0.000137 0.000785 0.000006 4 H 0.000006 -0.001795 0.000785 -0.000137 0.000006 5 H 0.000785 0.001668 0.000006 0.000006 -0.000029 6 C -0.001795 -0.032268 -0.001796 0.001668 -0.001795 7 H 0.000006 -0.001795 0.000785 0.000006 -0.000137 8 H -0.000137 -0.001795 -0.000137 0.000006 0.000785 9 H 0.000785 0.001668 0.000006 -0.000029 0.000006 10 C 0.377516 -0.032268 0.001668 -0.001795 -0.001796 11 H -0.016360 -0.001795 0.000006 -0.000137 0.000785 12 H -0.016362 -0.001795 0.000006 0.000785 -0.000137 13 H 0.484054 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135731 0.377516 0.377513 0.377514 15 H -0.000029 0.377516 0.484051 -0.016358 -0.016359 16 H 0.000006 0.377513 -0.016358 0.484054 -0.016361 17 H 0.000006 0.377514 -0.016359 -0.016361 0.484048 Mulliken charges: 1 1 P 0.725401 2 C -0.511009 3 H 0.193218 4 H 0.193219 5 H 0.193223 6 C -0.511007 7 H 0.193213 8 H 0.193218 9 H 0.193218 10 C -0.511001 11 H 0.193216 12 H 0.193211 13 H 0.193217 14 C -0.511003 15 H 0.193220 16 H 0.193220 17 H 0.193225 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725401 2 C 0.068651 6 C 0.068642 10 C 0.068643 14 C 0.068662 Electronic spatial extent (au): = 603.1025 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2639 YY= -31.2639 ZZ= -31.2644 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0001 ZZ= -0.0003 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0552 YYY= -0.0309 ZZZ= 0.1649 XYY= 0.2336 XXY= 0.7605 XXZ= 0.0337 XZZ= -0.2890 YZZ= -0.7292 YYZ= -0.1987 XYZ= 1.8129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.1094 YYYY= -246.5670 ZZZZ= -244.9110 XXXY= 0.8431 XXXZ= 4.1153 YYYX= -0.5701 YYYZ= 1.7280 ZZZX= -4.1441 ZZZY= -1.5022 XXYY= -74.4507 XXZZ= -76.0911 YYZZ= -74.6299 XXYZ= -0.2260 YYXZ= 0.0286 ZZXY= -0.2697 N-N= 2.626818302362D+02 E-N=-1.693580848930D+03 KE= 4.978543746595D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342843 106.043707 2 O -10.376116 15.881679 3 O -10.376113 15.881669 4 O -10.376111 15.881655 5 O -10.376107 15.882364 6 O -6.808262 15.682454 7 O -4.969804 14.704869 8 O -4.969804 14.704869 9 O -4.969804 14.704868 10 O -0.992755 1.499410 11 O -0.890863 1.374185 12 O -0.890857 1.374176 13 O -0.890856 1.374186 14 O -0.733001 1.627674 15 O -0.633758 1.029729 16 O -0.633754 1.029731 17 O -0.633751 1.029744 18 O -0.602270 0.965644 19 O -0.602266 0.965654 20 O -0.578766 1.048143 21 O -0.578765 1.048144 22 O -0.578765 1.048145 23 O -0.539290 1.381489 24 O -0.539283 1.381501 25 O -0.539280 1.381499 26 V -0.110040 1.504179 27 V -0.110035 1.504184 28 V -0.110030 1.504112 29 V -0.101535 0.892994 30 V -0.050976 2.726515 31 V -0.041282 0.829338 32 V -0.041278 0.829343 33 V -0.038243 0.862958 34 V -0.038238 0.862965 35 V -0.038237 0.862975 36 V 0.006377 1.143574 37 V 0.006378 1.143583 38 V 0.006381 1.143604 39 V 0.025568 1.012202 40 V 0.025571 1.012213 41 V 0.025574 1.012211 42 V 0.197224 1.952074 43 V 0.197226 1.952041 44 V 0.197233 1.952042 45 V 0.247605 1.735048 46 V 0.247609 1.735060 47 V 0.296744 1.650485 48 V 0.435785 1.924998 49 V 0.435790 1.925111 50 V 0.435794 1.925123 51 V 0.467366 1.878431 52 V 0.467381 1.878483 53 V 0.467388 1.878579 54 V 0.474043 1.859481 55 V 0.569658 1.890945 56 V 0.569661 1.890948 57 V 0.576888 1.779492 58 V 0.576894 1.779487 59 V 0.576916 1.779509 60 V 0.685469 2.264931 61 V 0.685471 2.264950 62 V 0.685476 2.264972 63 V 0.697365 2.477519 64 V 0.697372 2.477516 65 V 0.697376 2.477506 66 V 0.711067 2.552102 67 V 0.716211 2.657901 68 V 0.716215 2.657948 69 V 0.716219 2.657917 70 V 0.741100 2.422235 71 V 0.741102 2.422215 72 V 0.816157 2.752762 73 V 0.816162 2.752788 74 V 0.816168 2.752769 75 V 1.095686 2.254674 76 V 1.095698 2.254688 77 V 1.095728 2.254725 78 V 1.228251 2.454554 79 V 1.228252 2.454558 80 V 1.228253 2.454557 81 V 1.238403 2.314762 82 V 1.307242 2.554045 83 V 1.307248 2.554053 84 V 1.505764 2.729324 85 V 1.505779 2.729344 86 V 1.505799 2.729363 87 V 1.751119 3.728118 88 V 1.852309 2.841553 89 V 1.852315 2.841547 90 V 1.852316 2.841548 91 V 1.853293 2.835619 92 V 1.874334 3.113403 93 V 1.874336 3.113405 94 V 1.880063 3.197175 95 V 1.880070 3.197182 96 V 1.880078 3.197192 97 V 1.932726 3.277251 98 V 1.932731 3.277252 99 V 1.932732 3.277241 100 V 1.965393 3.591678 101 V 1.965395 3.591685 102 V 1.965399 3.591711 103 V 2.146818 3.208613 104 V 2.146821 3.208618 105 V 2.146828 3.208626 106 V 2.191091 3.327960 107 V 2.191095 3.327968 108 V 2.191100 3.327981 109 V 2.194100 3.379262 110 V 2.194107 3.379272 111 V 2.419657 3.507182 112 V 2.475084 3.540464 113 V 2.475094 3.540473 114 V 2.475097 3.540476 115 V 2.611367 3.783962 116 V 2.611371 3.783966 117 V 2.653669 3.780606 118 V 2.653674 3.780610 119 V 2.653687 3.780625 120 V 2.673885 3.825392 121 V 2.673890 3.825402 122 V 2.673896 3.825410 123 V 2.958297 5.191261 124 V 3.006558 4.925811 125 V 3.006565 4.925814 126 V 3.006569 4.925823 127 V 3.224599 5.073304 128 V 3.224600 5.073305 129 V 3.224609 5.073311 130 V 3.243351 5.076177 131 V 3.243352 5.076178 132 V 3.251582 5.055293 133 V 3.251588 5.055298 134 V 3.251590 5.055300 135 V 3.349728 10.516713 136 V 4.262500 9.986731 137 V 4.273431 10.005155 138 V 4.273435 10.005162 139 V 4.273446 10.005182 Total kinetic energy from orbitals= 4.978543746595D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [P(CH3)4)]+ energy Storage needed: 58986 in NPA, 78009 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.49160 2 P 1 S Cor( 2S) 1.99865 -7.46654 3 P 1 S Val( 3S) 1.03684 -0.56881 4 P 1 S Ryd( 4S) 0.00204 0.50114 5 P 1 S Ryd( 5S) 0.00000 3.25257 6 P 1 px Cor( 2p) 1.99983 -4.96018 7 P 1 px Val( 3p) 0.75040 -0.24741 8 P 1 px Ryd( 4p) 0.00056 0.22892 9 P 1 py Cor( 2p) 1.99983 -4.96018 10 P 1 py Val( 3p) 0.75041 -0.24741 11 P 1 py Ryd( 4p) 0.00056 0.22891 12 P 1 pz Cor( 2p) 1.99983 -4.96018 13 P 1 pz Val( 3p) 0.75041 -0.24742 14 P 1 pz Ryd( 4p) 0.00056 0.22891 15 P 1 dxy Ryd( 3d) 0.01130 0.87737 16 P 1 dxz Ryd( 3d) 0.01035 0.84580 17 P 1 dyz Ryd( 3d) 0.01120 0.87384 18 P 1 dx2y2 Ryd( 3d) 0.00479 0.66157 19 P 1 dz2 Ryd( 3d) 0.00532 0.67909 20 C 2 S Cor( 1S) 1.99942 -10.25526 21 C 2 S Val( 2S) 1.20598 -0.52900 22 C 2 S Ryd( 3S) 0.00142 1.00831 23 C 2 S Ryd( 4S) 0.00001 4.10825 24 C 2 px Val( 2p) 1.29419 -0.31204 25 C 2 px Ryd( 3p) 0.00126 0.49455 26 C 2 py Val( 2p) 1.28934 -0.31404 27 C 2 py Ryd( 3p) 0.00134 0.49273 28 C 2 pz Val( 2p) 1.26250 -0.32510 29 C 2 pz Ryd( 3p) 0.00179 0.48267 30 C 2 dxy Ryd( 3d) 0.00083 2.28521 31 C 2 dxz Ryd( 3d) 0.00085 2.15306 32 C 2 dyz Ryd( 3d) 0.00097 2.20310 33 C 2 dx2y2 Ryd( 3d) 0.00019 1.79442 34 C 2 dz2 Ryd( 3d) 0.00017 1.79167 35 H 3 S Val( 1S) 0.70113 -0.07624 36 H 3 S Ryd( 2S) 0.00056 0.49629 37 H 3 px Ryd( 2p) 0.00017 2.43164 38 H 3 py Ryd( 2p) 0.00016 2.35714 39 H 3 pz Ryd( 2p) 0.00016 2.30708 40 H 4 S Val( 1S) 0.70113 -0.07624 41 H 4 S Ryd( 2S) 0.00056 0.49629 42 H 4 px Ryd( 2p) 0.00012 2.27412 43 H 4 py Ryd( 2p) 0.00016 2.40520 44 H 4 pz Ryd( 2p) 0.00020 2.41654 45 H 5 S Val( 1S) 0.70113 -0.07623 46 H 5 S Ryd( 2S) 0.00056 0.49628 47 H 5 px Ryd( 2p) 0.00020 2.47548 48 H 5 py Ryd( 2p) 0.00017 2.38491 49 H 5 pz Ryd( 2p) 0.00011 2.23551 50 C 6 S Cor( 1S) 1.99942 -10.25525 51 C 6 S Val( 2S) 1.20598 -0.52900 52 C 6 S Ryd( 3S) 0.00142 1.00831 53 C 6 S Ryd( 4S) 0.00001 4.10825 54 C 6 px Val( 2p) 1.27050 -0.32180 55 C 6 px Ryd( 3p) 0.00165 0.48567 56 C 6 py Val( 2p) 1.28429 -0.31611 57 C 6 py Ryd( 3p) 0.00142 0.49084 58 C 6 pz Val( 2p) 1.29123 -0.31325 59 C 6 pz Ryd( 3p) 0.00131 0.49344 60 C 6 dxy Ryd( 3d) 0.00099 2.21331 61 C 6 dxz Ryd( 3d) 0.00085 2.15961 62 C 6 dyz Ryd( 3d) 0.00086 2.25863 63 C 6 dx2y2 Ryd( 3d) 0.00010 1.76987 64 C 6 dz2 Ryd( 3d) 0.00021 1.82605 65 H 7 S Val( 1S) 0.70114 -0.07624 66 H 7 S Ryd( 2S) 0.00056 0.49629 67 H 7 px Ryd( 2p) 0.00014 2.27048 68 H 7 py Ryd( 2p) 0.00019 2.42253 69 H 7 pz Ryd( 2p) 0.00016 2.40288 70 H 8 S Val( 1S) 0.70113 -0.07623 71 H 8 S Ryd( 2S) 0.00056 0.49629 72 H 8 px Ryd( 2p) 0.00012 2.27163 73 H 8 py Ryd( 2p) 0.00015 2.32311 74 H 8 pz Ryd( 2p) 0.00022 2.50114 75 H 9 S Val( 1S) 0.70114 -0.07624 76 H 9 S Ryd( 2S) 0.00056 0.49629 77 H 9 px Ryd( 2p) 0.00022 2.47309 78 H 9 py Ryd( 2p) 0.00015 2.36625 79 H 9 pz Ryd( 2p) 0.00012 2.25654 80 C 10 S Cor( 1S) 1.99942 -10.25525 81 C 10 S Val( 2S) 1.20598 -0.52899 82 C 10 S Ryd( 3S) 0.00142 1.00831 83 C 10 S Ryd( 4S) 0.00001 4.10825 84 C 10 px Val( 2p) 1.29691 -0.31091 85 C 10 px Ryd( 3p) 0.00121 0.49557 86 C 10 py Val( 2p) 1.27430 -0.32023 87 C 10 py Ryd( 3p) 0.00159 0.48711 88 C 10 pz Val( 2p) 1.27481 -0.32002 89 C 10 pz Ryd( 3p) 0.00158 0.48729 90 C 10 dxy Ryd( 3d) 0.00085 2.26287 91 C 10 dxz Ryd( 3d) 0.00079 2.18685 92 C 10 dyz Ryd( 3d) 0.00105 2.18479 93 C 10 dx2y2 Ryd( 3d) 0.00018 1.77821 94 C 10 dz2 Ryd( 3d) 0.00014 1.81476 95 H 11 S Val( 1S) 0.70114 -0.07623 96 H 11 S Ryd( 2S) 0.00056 0.49629 97 H 11 px Ryd( 2p) 0.00013 2.29250 98 H 11 py Ryd( 2p) 0.00013 2.30365 99 H 11 pz Ryd( 2p) 0.00023 2.49973 100 H 12 S Val( 1S) 0.70114 -0.07624 101 H 12 S Ryd( 2S) 0.00056 0.49630 102 H 12 px Ryd( 2p) 0.00019 2.44884 103 H 12 py Ryd( 2p) 0.00017 2.35513 104 H 12 pz Ryd( 2p) 0.00012 2.29192 105 H 13 S Val( 1S) 0.70113 -0.07623 106 H 13 S Ryd( 2S) 0.00056 0.49629 107 H 13 px Ryd( 2p) 0.00018 2.45895 108 H 13 py Ryd( 2p) 0.00018 2.38311 109 H 13 pz Ryd( 2p) 0.00013 2.25383 110 C 14 S Cor( 1S) 1.99942 -10.25526 111 C 14 S Val( 2S) 1.20598 -0.52900 112 C 14 S Ryd( 3S) 0.00142 1.00830 113 C 14 S Ryd( 4S) 0.00001 4.10825 114 C 14 px Val( 2p) 1.26643 -0.32349 115 C 14 px Ryd( 3p) 0.00172 0.48415 116 C 14 py Val( 2p) 1.28010 -0.31785 117 C 14 py Ryd( 3p) 0.00149 0.48927 118 C 14 pz Val( 2p) 1.29950 -0.30985 119 C 14 pz Ryd( 3p) 0.00117 0.49653 120 C 14 dxy Ryd( 3d) 0.00106 2.18771 121 C 14 dxz Ryd( 3d) 0.00078 2.18022 122 C 14 dyz Ryd( 3d) 0.00081 2.27261 123 C 14 dx2y2 Ryd( 3d) 0.00007 1.76355 124 C 14 dz2 Ryd( 3d) 0.00028 1.82335 125 H 15 S Val( 1S) 0.70113 -0.07624 126 H 15 S Ryd( 2S) 0.00056 0.49629 127 H 15 px Ryd( 2p) 0.00011 2.25308 128 H 15 py Ryd( 2p) 0.00019 2.42226 129 H 15 pz Ryd( 2p) 0.00018 2.42052 130 H 16 S Val( 1S) 0.70113 -0.07624 131 H 16 S Ryd( 2S) 0.00056 0.49629 132 H 16 px Ryd( 2p) 0.00021 2.44555 133 H 16 py Ryd( 2p) 0.00014 2.33786 134 H 16 pz Ryd( 2p) 0.00013 2.31245 135 H 17 S Val( 1S) 0.70113 -0.07624 136 H 17 S Ryd( 2S) 0.00056 0.49629 137 H 17 px Ryd( 2p) 0.00015 2.28805 138 H 17 py Ryd( 2p) 0.00015 2.32233 139 H 17 pz Ryd( 2p) 0.00019 2.48548 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.66713 9.99814 3.28806 0.04668 13.33287 C 2 -1.06025 1.99942 5.05201 0.00883 7.06025 H 3 0.29782 0.00000 0.70113 0.00104 0.70218 H 4 0.29782 0.00000 0.70113 0.00104 0.70218 H 5 0.29782 0.00000 0.70113 0.00104 0.70218 C 6 -1.06024 1.99942 5.05200 0.00883 7.06024 H 7 0.29782 0.00000 0.70114 0.00104 0.70218 H 8 0.29782 0.00000 0.70113 0.00104 0.70218 H 9 0.29782 0.00000 0.70114 0.00104 0.70218 C 10 -1.06024 1.99942 5.05200 0.00883 7.06024 H 11 0.29782 0.00000 0.70114 0.00104 0.70218 H 12 0.29781 0.00000 0.70114 0.00104 0.70219 H 13 0.29782 0.00000 0.70113 0.00104 0.70218 C 14 -1.06026 1.99942 5.05201 0.00883 7.06026 H 15 0.29782 0.00000 0.70113 0.00104 0.70218 H 16 0.29782 0.00000 0.70113 0.00104 0.70218 H 17 0.29783 0.00000 0.70113 0.00104 0.70217 ======================================================================= * Total * 1.00000 17.99581 31.90968 0.09451 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90968 ( 99.7178% of 32) Natural Minimal Basis 49.90549 ( 99.8110% of 50) Natural Rydberg Basis 0.09451 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 2 [core]2S( 1.21)2p( 3.85) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.85) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72319 0.27681 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72739 ( 99.148% of 32) ================== ============================ Total Lewis 49.72319 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27681 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98031) BD ( 1) P 1 - C 2 ( 40.43%) 0.6358* P 1 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 -0.4030 0.0006 0.0000 -0.4429 0.0006 0.0000 0.6188 -0.0009 0.0385 -0.0538 -0.0591 -0.0036 0.0254 ( 59.57%) 0.7718* C 2 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4044 -0.0074 0.4444 -0.0081 -0.6209 0.0114 0.0121 -0.0169 -0.0186 -0.0011 0.0080 2. (1.98031) BD ( 1) P 1 - C 6 ( 40.43%) 0.6358* P 1 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 -0.5720 0.0008 0.0000 0.4809 -0.0007 0.0000 -0.4278 0.0006 -0.0593 0.0528 -0.0444 0.0103 -0.0120 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.5740 -0.0105 -0.4825 0.0088 0.4292 -0.0079 -0.0187 0.0166 -0.0140 0.0033 -0.0038 3. (1.98031) BD ( 1) P 1 - C 10 ( 40.43%) 0.6358* P 1 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 0.3788 -0.0005 0.0000 -0.5484 0.0008 0.0000 -0.5452 0.0008 -0.0448 -0.0445 0.0645 -0.0170 0.0094 ( 59.57%) 0.7718* C 10 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.3801 0.0070 0.5503 -0.0101 0.5470 -0.0100 -0.0141 -0.0140 0.0203 -0.0053 0.0029 4. (1.98031) BD ( 1) P 1 - C 14 ( 40.43%) 0.6358* P 1 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 0.5963 -0.0009 0.0000 0.5104 -0.0007 0.0000 0.3542 -0.0005 0.0656 0.0455 0.0390 0.0103 -0.0227 ( 59.57%) 0.7718* C 14 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.5983 0.0110 -0.5121 0.0094 -0.3554 0.0065 0.0206 0.0143 0.0123 0.0032 -0.0072 5. (1.98385) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5746 -0.0122 -0.4842 -0.0103 0.4310 0.0151 -0.0135 0.0102 -0.0079 0.0071 -0.0056 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0121 0.0133 -0.0127 6. (1.98385) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.3814 -0.0096 0.5507 -0.0131 0.5491 0.0148 -0.0099 -0.0081 0.0139 -0.0085 -0.0015 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0107 -0.0114 -0.0155 7. (1.98385) BD ( 1) C 2 - H 5 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.6001 0.0090 0.5138 0.0102 0.3553 -0.0172 -0.0129 -0.0125 -0.0100 -0.0024 -0.0003 ( 35.22%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0159 -0.0140 -0.0061 8. (1.98385) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.3817 -0.0140 0.5520 0.0111 0.5476 -0.0127 -0.0079 -0.0084 0.0150 -0.0036 0.0077 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0113 -0.0150 -0.0114 9. (1.98385) BD ( 1) C 6 - H 8 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4044 -0.0161 0.4461 0.0114 -0.6227 -0.0096 0.0088 -0.0142 -0.0113 0.0039 0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0074 -0.0125 0.0165 10. (1.98385) BD ( 1) C 6 - H 9 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.6003 -0.0134 -0.5125 0.0140 -0.3568 -0.0103 0.0151 0.0083 0.0083 -0.0032 -0.0074 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0166 0.0103 0.0102 11. (1.98385) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4057 0.0089 0.4445 -0.0156 -0.6230 -0.0126 0.0092 -0.0102 -0.0144 -0.0055 0.0022 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0112 -0.0085 0.0170 12. (1.98385) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5757 0.0084 -0.4843 -0.0131 0.4294 -0.0155 -0.0112 0.0138 -0.0099 0.0027 0.0028 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0152 0.0137 -0.0081 13. (1.98385) BD ( 1) C 10 - H 13 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5990 -0.0116 0.5140 0.0130 0.3569 0.0134 -0.0142 -0.0085 -0.0068 -0.0074 0.0075 ( 35.22%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0128 -0.0144 -0.0106 14. (1.98385) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.3800 0.0167 0.5522 0.0119 0.5486 0.0078 -0.0111 -0.0121 0.0126 0.0012 -0.0002 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0067 -0.0152 -0.0145 15. (1.98385) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5759 0.0141 -0.4828 0.0147 0.4307 0.0081 -0.0134 0.0100 -0.0108 -0.0031 -0.0049 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0161 0.0095 -0.0117 16. (1.98385) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4062 0.0146 0.4459 0.0122 -0.6217 0.0110 0.0067 -0.0102 -0.0124 -0.0008 0.0113 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0120 -0.0126 0.0134 17. (2.00000) CR ( 1) P 1 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 18. (1.99865) CR ( 2) P 1 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 19. (1.99983) CR ( 3) P 1 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 20. (1.99983) CR ( 4) P 1 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 21. (1.99983) CR ( 5) P 1 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 22. (1.99942) CR ( 1) C 2 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 23. (1.99942) CR ( 1) C 6 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 24. (1.99942) CR ( 1) C 10 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 25. (1.99942) CR ( 1) C 14 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 26. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0407 -0.0467 0.0000 -0.0123 -0.0141 0.0000 -0.0971 -0.1116 0.9847 -0.0207 0.0024 0.0587 -0.0190 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.61%)d37.38( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.0059 0.0000 -0.1047 -0.1203 0.0000 0.0154 0.0177 0.0020 0.9129 -0.0018 0.1839 -0.3266 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0977 -0.1123 0.0000 0.0106 0.0121 0.0000 0.0396 0.0455 -0.0001 -0.0209 0.9771 -0.0821 -0.1101 29. (0.00448) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0625 -0.1967 0.0776 0.9754 -0.0014 30. (0.00448) RY*( 5) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0211 0.3235 0.1174 0.0586 0.9368 31. (0.00204) RY*( 6) P 1 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 32. (0.00048) RY*( 7) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0022 0.0000 -0.0116 0.9926 0.1108 -0.0174 -0.0446 0.0071 0.0087 33. (0.00048) RY*( 8) P 1 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 -0.0116 0.9926 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0464 0.0020 0.1108 -0.0054 -0.0153 34. (0.00048) RY*( 9) P 1 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 0.9926 0.0000 0.0000 -0.0022 0.0140 0.1108 -0.0120 0.0242 -0.0386 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0086 -0.2807 -0.0095 -0.3086 0.0132 0.4318 0.0695 -0.0970 -0.1065 -0.0065 0.0456 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 -0.0001 0.0000 -0.0038 -0.5075 0.0058 0.7795 0.0017 0.2273 0.0354 0.1905 -0.1783 -0.0874 -0.0779 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0004 0.0000 -0.0050 -0.6773 -0.0019 -0.2584 -0.0046 -0.6257 -0.2197 0.0112 -0.0814 -0.0427 0.1618 39. (0.00016) RY*( 4) C 2 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 -0.0133 0.3519 -0.0146 0.3867 0.0204 -0.5404 0.1863 -0.2604 -0.2861 -0.0176 0.1227 40. (0.00001) RY*( 5) C 2 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 41. (0.00001) RY*( 6) C 2 s( 3.03%)p 2.12( 6.41%)d29.89( 90.56%) 42. (0.00001) RY*( 7) C 2 s( 5.51%)p 1.12( 6.18%)d16.02( 88.31%) 43. (0.00001) RY*( 8) C 2 s( 6.08%)p 1.14( 6.95%)d14.31( 86.98%) 44. (0.00001) RY*( 9) C 2 s( 0.02%)p42.44( 0.90%)d99.99( 99.08%) 45. (0.00001) RY*(10) C 2 s( 1.02%)p 3.48( 3.56%)d93.28( 95.42%) 46. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1470 0.0855 -0.1362 47. (0.00007) RY*( 2) H 3 s( 4.57%)p20.88( 95.43%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0818 0.1560 -0.1282 51. (0.00007) RY*( 2) H 4 s( 4.57%)p20.88( 95.43%) 52. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00059) RY*( 1) H 5 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0670 0.0835 -0.1898 55. (0.00007) RY*( 2) H 5 s( 4.57%)p20.88( 95.43%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0122 -0.3986 0.0103 0.3354 -0.0091 -0.2984 -0.1070 0.0952 -0.0799 0.0187 -0.0216 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0002 0.0000 -0.0047 -0.6279 -0.0054 -0.7224 0.0002 0.0272 -0.0704 -0.1585 -0.1480 -0.1681 0.0526 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0001 0.0000 -0.0026 -0.3438 0.0024 0.3300 0.0062 0.8306 0.1788 0.0970 -0.1562 0.0120 0.1308 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 -0.0189 0.4995 0.0159 -0.4199 -0.0141 0.3735 -0.2872 0.2555 -0.2148 0.0501 -0.0580 62. (0.00001) RY*( 5) C 6 s( 99.90%)p 0.00( 0.00%)d 0.00( 0.10%) 63. (0.00002) RY*( 6) C 6 s( 7.19%)p 0.95( 6.83%)d11.97( 85.98%) 64. (0.00001) RY*( 7) C 6 s( 4.93%)p 1.23( 6.07%)d18.05( 89.00%) 65. (0.00001) RY*( 8) C 6 s( 3.22%)p 1.97( 6.34%)d28.12( 90.45%) 66. (0.00001) RY*( 9) C 6 s( 0.14%)p19.50( 2.80%)d99.99( 97.05%) 67. (0.00001) RY*(10) C 6 s( 0.19%)p10.33( 1.96%)d99.99( 97.85%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1271 -0.0911 0.1518 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.88( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1806 -0.0983 0.0720 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.88( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1122 -0.1636 0.0901 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.88( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00114) RY*( 1) C 10 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0081 0.2643 -0.0117 -0.3822 -0.0117 -0.3801 -0.0807 -0.0803 0.1163 -0.0306 0.0169 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0002 0.0000 -0.0058 -0.7781 -0.0041 -0.5578 0.0001 0.0203 -0.0994 -0.1736 -0.1651 0.1163 0.0471 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 -0.0001 0.0000 0.0027 0.3661 -0.0036 -0.4837 0.0055 0.7409 0.1997 -0.1016 0.0475 0.0162 0.1740 83. (0.00016) RY*( 4) C 10 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 0.0125 -0.3308 -0.0181 0.4789 -0.0180 0.4761 -0.2169 -0.2156 0.3122 -0.0821 0.0453 84. (0.00001) RY*( 5) C 10 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 85. (0.00001) RY*( 6) C 10 s( 4.07%)p 1.68( 6.85%)d21.91( 89.09%) 86. (0.00001) RY*( 7) C 10 s( 3.70%)p 1.57( 5.82%)d24.42( 90.47%) 87. (0.00002) RY*( 8) C 10 s( 7.31%)p 0.91( 6.67%)d11.76( 86.02%) 88. (0.00001) RY*( 9) C 10 s( 0.44%)p 3.41( 1.50%)d99.99( 98.06%) 89. (0.00001) RY*(10) C 10 s( 0.14%)p23.04( 3.16%)d99.99( 96.70%) 90. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0737 0.1770 0.1034 91. (0.00007) RY*( 2) H 11 s( 4.57%)p20.88( 95.43%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0622 0.1138 0.1752 95. (0.00007) RY*( 2) H 12 s( 4.57%)p20.88( 95.43%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00059) RY*( 1) H 13 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1421 0.1117 0.1216 99. (0.00007) RY*( 2) H 13 s( 4.57%)p20.89( 95.43%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00114) RY*( 1) C 14 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0127 0.4157 0.0109 0.3558 0.0076 0.2471 0.1184 0.0821 0.0703 0.0185 -0.0410 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0046 -0.6267 0.0054 0.7239 0.0001 0.0118 -0.0461 0.1465 -0.1567 0.1851 -0.0249 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0002 0.0000 0.0022 0.2908 0.0020 0.2660 -0.0065 -0.8727 -0.1670 0.1471 0.1616 -0.0098 0.0854 105. (0.00016) RY*( 4) C 14 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 0.0197 -0.5207 0.0169 -0.4457 0.0117 -0.3093 0.3177 0.2205 0.1887 0.0496 -0.1100 106. (0.00003) RY*( 5) C 14 s( 28.37%)p 0.21( 5.97%)d 2.31( 65.66%) 107. (0.00000) RY*( 6) C 14 s( 80.44%)p 0.02( 1.84%)d 0.22( 17.73%) 108. (0.00001) RY*( 7) C 14 s( 4.33%)p 1.52( 6.60%)d20.59( 89.08%) 109. (0.00001) RY*( 8) C 14 s( 2.12%)p 2.87( 6.09%)d43.23( 91.79%) 110. (0.00001) RY*( 9) C 14 s( 0.15%)p21.65( 3.32%)d99.99( 96.53%) 111. (0.00000) RY*(10) C 14 s( 0.17%)p 1.10( 0.18%)d99.99( 99.65%) 112. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1855 -0.0989 -0.0574 113. (0.00007) RY*( 2) H 15 s( 4.57%)p20.88( 95.43%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1203 -0.1695 -0.0654 117. (0.00007) RY*( 2) H 16 s( 4.57%)p20.88( 95.43%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1319 -0.1062 -0.1371 121. (0.00007) RY*( 2) H 17 s( 4.57%)p20.88( 95.43%) 122. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.04344) BD*( 1) P 1 - C 2 ( 59.57%) 0.7718* P 1 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 -0.4030 0.0006 0.0000 -0.4429 0.0006 0.0000 0.6188 -0.0009 0.0385 -0.0538 -0.0591 -0.0036 0.0254 ( 40.43%) -0.6358* C 2 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4044 -0.0074 0.4444 -0.0081 -0.6209 0.0114 0.0121 -0.0169 -0.0186 -0.0011 0.0080 125. (0.04345) BD*( 1) P 1 - C 6 ( 59.57%) 0.7718* P 1 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 -0.5720 0.0008 0.0000 0.4809 -0.0007 0.0000 -0.4278 0.0006 -0.0593 0.0528 -0.0444 0.0103 -0.0120 ( 40.43%) -0.6358* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.5740 -0.0105 -0.4825 0.0088 0.4292 -0.0079 -0.0187 0.0166 -0.0140 0.0033 -0.0038 126. (0.04345) BD*( 1) P 1 - C 10 ( 59.57%) 0.7718* P 1 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 0.3788 -0.0005 0.0000 -0.5484 0.0008 0.0000 -0.5452 0.0008 -0.0448 -0.0445 0.0645 -0.0170 0.0094 ( 40.43%) -0.6358* C 10 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.3801 0.0070 0.5503 -0.0101 0.5470 -0.0100 -0.0141 -0.0140 0.0203 -0.0053 0.0029 127. (0.04344) BD*( 1) P 1 - C 14 ( 59.57%) 0.7718* P 1 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 0.5963 -0.0009 0.0000 0.5104 -0.0007 0.0000 0.3542 -0.0005 0.0656 0.0455 0.0390 0.0103 -0.0227 ( 40.43%) -0.6358* C 14 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.5983 0.0110 -0.5121 0.0094 -0.3554 0.0065 0.0206 0.0143 0.0123 0.0032 -0.0072 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5746 0.0122 0.4842 0.0103 -0.4310 -0.0151 0.0135 -0.0102 0.0079 -0.0071 0.0056 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0121 -0.0133 0.0127 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.3814 0.0096 -0.5507 0.0131 -0.5491 -0.0148 0.0099 0.0081 -0.0139 0.0085 0.0015 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0107 0.0114 0.0155 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.6001 -0.0090 -0.5138 -0.0102 -0.3553 0.0172 0.0129 0.0125 0.0100 0.0024 0.0003 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0159 0.0140 0.0061 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.3817 0.0140 -0.5520 -0.0111 -0.5476 0.0127 0.0079 0.0084 -0.0150 0.0036 -0.0077 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0113 0.0150 0.0114 132. (0.00439) BD*( 1) C 6 - H 8 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4044 0.0161 -0.4461 -0.0114 0.6227 0.0096 -0.0088 0.0142 0.0113 -0.0039 -0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0074 0.0125 -0.0165 133. (0.00439) BD*( 1) C 6 - H 9 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.6003 0.0134 0.5125 -0.0140 0.3568 0.0103 -0.0151 -0.0083 -0.0083 0.0032 0.0074 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0166 -0.0103 -0.0102 134. (0.00439) BD*( 1) C 10 - H 11 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4057 -0.0089 -0.4445 0.0156 0.6230 0.0126 -0.0092 0.0102 0.0144 0.0055 -0.0022 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0112 0.0085 -0.0170 135. (0.00439) BD*( 1) C 10 - H 12 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5757 -0.0084 0.4843 0.0131 -0.4294 0.0155 0.0112 -0.0138 0.0099 -0.0027 -0.0028 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0152 -0.0137 0.0081 136. (0.00439) BD*( 1) C 10 - H 13 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5990 0.0116 -0.5140 -0.0130 -0.3569 -0.0134 0.0142 0.0085 0.0068 0.0074 -0.0075 ( 64.78%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0128 0.0144 0.0106 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.3800 -0.0167 -0.5522 -0.0119 -0.5486 -0.0078 0.0111 0.0121 -0.0126 -0.0012 0.0002 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0067 0.0152 0.0145 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5759 -0.0141 0.4828 -0.0147 -0.4307 -0.0081 0.0134 -0.0100 0.0108 0.0031 0.0049 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0161 -0.0095 0.0117 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4062 -0.0146 -0.4459 -0.0122 0.6217 -0.0110 -0.0067 0.0102 0.0124 0.0008 -0.0113 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0120 0.0126 -0.0134 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 ======================================================================================== 5. BD ( 1) C 2 - H 3 59.9 319.6 59.2 318.7 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 50.4 125.1 49.7 126.0 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 113.8 220.6 112.8 220.7 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 51.2 124.8 52.1 125.1 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 136.1 48.3 136.5 49.7 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 114.5 220.1 114.9 219.1 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 136.2 47.2 136.8 46.0 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 60.7 319.8 61.7 319.6 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 114.5 221.0 115.1 221.9 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 50.6 124.1 50.3 122.8 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 60.1 320.4 59.8 321.6 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 135.5 47.6 134.5 47.4 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) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /134. BD*( 1) C 10 - H 11 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /130. BD*( 1) C 2 - H 5 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 8. BD ( 1) C 6 - H 7 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 10. BD ( 1) C 6 - H 9 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 14. BD ( 1) C 14 - H 15 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.70 7.50 0.066 22. CR ( 1) C 2 / 32. RY*( 7) P 1 0.62 10.49 0.072 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 33. RY*( 8) P 1 0.53 10.49 0.067 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 25. CR ( 1) C 14 / 33. RY*( 8) P 1 0.58 10.49 0.070 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98031 -0.78614 125(g),126(g),127(g),132(v) 134(v),139(v) 2. BD ( 1) P 1 - C 6 1.98031 -0.78613 124(g),126(g),127(g),128(v) 138(v),135(v) 3. BD ( 1) P 1 - C 10 1.98031 -0.78613 125(g),127(g),124(g),129(v) 137(v),131(v) 4. BD ( 1) P 1 - C 14 1.98031 -0.78615 125(g),124(g),126(g),136(v) 130(v),133(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69147 125(v) 6. BD ( 1) C 2 - H 4 1.98385 -0.69147 126(v) 7. BD ( 1) C 2 - H 5 1.98385 -0.69148 127(v) 8. BD ( 1) C 6 - H 7 1.98385 -0.69147 126(v) 9. BD ( 1) C 6 - H 8 1.98385 -0.69147 124(v) 10. BD ( 1) C 6 - H 9 1.98385 -0.69147 127(v) 11. BD ( 1) C 10 - H 11 1.98385 -0.69147 124(v) 12. BD ( 1) C 10 - H 12 1.98385 -0.69147 125(v) 13. BD ( 1) C 10 - H 13 1.98385 -0.69147 127(v) 14. BD ( 1) C 14 - H 15 1.98385 -0.69148 126(v) 15. BD ( 1) C 14 - H 16 1.98385 -0.69148 125(v) 16. BD ( 1) C 14 - H 17 1.98385 -0.69147 124(v) 17. CR ( 1) P 1 2.00000 -76.49160 18. CR ( 2) P 1 1.99865 -7.46629 125(g),124(g),126(g),127(g) 19. CR ( 3) P 1 1.99983 -4.96018 20. CR ( 4) P 1 1.99983 -4.96018 21. CR ( 5) P 1 1.99983 -4.96018 22. CR ( 1) C 2 1.99942 -10.25524 32(v),46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25524 68(v),72(v),76(v),33(v) 24. CR ( 1) C 10 1.99942 -10.25524 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25524 33(v),112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85503 27. RY*( 2) P 1 0.00546 0.85502 28. RY*( 3) P 1 0.00546 0.85501 29. RY*( 4) P 1 0.00448 0.65132 30. RY*( 5) P 1 0.00448 0.65131 31. RY*( 6) P 1 0.00204 0.50087 32. RY*( 7) P 1 0.00048 0.22991 33. RY*( 8) P 1 0.00048 0.22991 34. RY*( 9) P 1 0.00048 0.22991 35. RY*( 10) P 1 0.00000 3.25257 36. RY*( 1) C 2 0.00114 0.96567 37. RY*( 2) C 2 0.00094 0.65365 38. RY*( 3) C 2 0.00094 0.65360 39. RY*( 4) C 2 0.00016 0.83841 40. RY*( 5) C 2 0.00001 4.05532 41. RY*( 6) C 2 0.00001 2.10875 42. RY*( 7) C 2 0.00001 1.97936 43. RY*( 8) C 2 0.00001 2.01008 44. RY*( 9) C 2 0.00001 1.79921 45. RY*( 10) C 2 0.00001 1.73964 46. RY*( 1) H 3 0.00059 0.56859 47. RY*( 2) H 3 0.00007 2.06278 48. RY*( 3) H 3 0.00005 2.14040 49. RY*( 4) H 3 0.00000 2.81565 50. RY*( 1) H 4 0.00059 0.56858 51. RY*( 2) H 4 0.00007 2.06279 52. RY*( 3) H 4 0.00005 2.14040 53. RY*( 4) H 4 0.00000 2.81565 54. RY*( 1) H 5 0.00059 0.56857 55. RY*( 2) H 5 0.00007 2.06279 56. RY*( 3) H 5 0.00005 2.14041 57. RY*( 4) H 5 0.00000 2.81567 58. RY*( 1) C 6 0.00114 0.96566 59. RY*( 2) C 6 0.00094 0.65360 60. RY*( 3) C 6 0.00094 0.65363 61. RY*( 4) C 6 0.00016 0.83840 62. RY*( 5) C 6 0.00001 4.05525 63. RY*( 6) C 6 0.00002 1.99110 64. RY*( 7) C 6 0.00001 1.99946 65. RY*( 8) C 6 0.00001 2.09658 66. RY*( 9) C 6 0.00001 1.74511 67. RY*( 10) C 6 0.00001 1.80490 68. RY*( 1) H 7 0.00059 0.56860 69. RY*( 2) H 7 0.00007 2.06278 70. RY*( 3) H 7 0.00005 2.14041 71. RY*( 4) H 7 0.00000 2.81566 72. RY*( 1) H 8 0.00059 0.56858 73. RY*( 2) H 8 0.00007 2.06278 74. RY*( 3) H 8 0.00005 2.14040 75. RY*( 4) H 8 0.00000 2.81566 76. RY*( 1) H 9 0.00059 0.56859 77. RY*( 2) H 9 0.00007 2.06278 78. RY*( 3) H 9 0.00005 2.14040 79. RY*( 4) H 9 0.00000 2.81566 80. RY*( 1) C 10 0.00114 0.96567 81. RY*( 2) C 10 0.00094 0.65363 82. RY*( 3) C 10 0.00094 0.65362 83. RY*( 4) C 10 0.00016 0.83841 84. RY*( 5) C 10 0.00001 4.05534 85. RY*( 6) C 10 0.00001 2.07036 86. RY*( 7) C 10 0.00001 2.03546 87. RY*( 8) C 10 0.00002 1.98425 88. RY*( 9) C 10 0.00001 1.77018 89. RY*( 10) C 10 0.00001 1.77681 90. RY*( 1) H 11 0.00059 0.56858 91. RY*( 2) H 11 0.00007 2.06278 92. RY*( 3) H 11 0.00005 2.14041 93. RY*( 4) H 11 0.00000 2.81566 94. RY*( 1) H 12 0.00059 0.56861 95. RY*( 2) H 12 0.00007 2.06278 96. RY*( 3) H 12 0.00005 2.14040 97. RY*( 4) H 12 0.00000 2.81566 98. RY*( 1) H 13 0.00059 0.56857 99. RY*( 2) H 13 0.00007 2.06279 100. RY*( 3) H 13 0.00005 2.14041 101. RY*( 4) H 13 0.00000 2.81566 102. RY*( 1) C 14 0.00114 0.96567 103. RY*( 2) C 14 0.00094 0.65362 104. RY*( 3) C 14 0.00094 0.65362 105. RY*( 4) C 14 0.00016 0.83840 106. RY*( 5) C 14 0.00003 2.13139 107. RY*( 6) C 14 0.00000 3.55426 108. RY*( 7) C 14 0.00001 2.13924 109. RY*( 8) C 14 0.00001 2.20754 110. RY*( 9) C 14 0.00001 1.73168 111. RY*( 10) C 14 0.00000 1.92824 112. RY*( 1) H 15 0.00059 0.56860 113. RY*( 2) H 15 0.00007 2.06277 114. RY*( 3) H 15 0.00005 2.14040 115. RY*( 4) H 15 0.00000 2.81565 116. RY*( 1) H 16 0.00059 0.56859 117. RY*( 2) H 16 0.00007 2.06277 118. RY*( 3) H 16 0.00005 2.14040 119. RY*( 4) H 16 0.00000 2.81565 120. RY*( 1) H 17 0.00059 0.56859 121. RY*( 2) H 17 0.00007 2.06277 122. RY*( 3) H 17 0.00005 2.14040 123. RY*( 4) H 17 0.00000 2.81564 124. BD*( 1) P 1 - C 2 0.04344 0.03230 125. BD*( 1) P 1 - C 6 0.04345 0.03230 126. BD*( 1) P 1 - C 10 0.04345 0.03230 127. BD*( 1) P 1 - C 14 0.04344 0.03231 128. BD*( 1) C 2 - H 3 0.00439 0.27761 129. BD*( 1) C 2 - H 4 0.00439 0.27761 130. BD*( 1) C 2 - H 5 0.00439 0.27762 131. BD*( 1) C 6 - H 7 0.00439 0.27761 132. BD*( 1) C 6 - H 8 0.00439 0.27762 133. BD*( 1) C 6 - H 9 0.00439 0.27761 134. BD*( 1) C 10 - H 11 0.00439 0.27762 135. BD*( 1) C 10 - H 12 0.00439 0.27761 136. BD*( 1) C 10 - H 13 0.00439 0.27762 137. BD*( 1) C 14 - H 15 0.00439 0.27761 138. BD*( 1) C 14 - H 16 0.00439 0.27761 139. BD*( 1) C 14 - H 17 0.00439 0.27760 ------------------------------- Total Lewis 49.72319 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-LAP86|SP|RB3LYP|6-31G(d,p)|C4H12P1(1+)|PK18 11|18-Nov-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine scf=conver=9||[P(CH3)4)]+ energy||1,1|P,0,0.000012,0.000 019,0.000007|C,0,-0.843019,-0.938179,1.307019|H,0,-0.118315,-1.544284, 1.857226|H,0,-1.33323,-0.251078,2.001907|H,0,-1.596366,-1.596606,0.866 332|C,0,-1.214632,1.001867,-0.905634|H,0,-1.706788,1.69874,-0.221947|H ,0,-0.71488,1.570165,-1.694661|H,0,-1.969808,0.353268,-1.357639|C,0,0. 809566,-1.152808,-1.146663|H,0,1.319637,-0.595633,-1.937016|H,0,1.5426 8,-1.759923,-0.608857|H,0,0.064656,-1.812412,-1.599775|C,0,1.24807,1.0 89102,0.745259|H,0,0.768499,1.786681,1.437124|H,0,1.983301,0.493334,1. 292776|H,0,1.760532,1.657568,-0.035457||Version=EM64W-G09RevD.01|State =1-A|HF=-500.8270111|RMSD=4.150e-010|Dipole=0.0000155,0.0000231,0.0000 395|Quadrupole=0.0001267,0.0001116,-0.0002383,0.000192,-0.0000067,-0.0 000085|PG=C01 [X(C4H12P1)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 16:04:53 2013.