Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73389/Gau-29623.inp -scrdir=/home/scan-user-1/run/73389/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29624. 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 27-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3926097.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; ----------------------- Phosphonium MO Analysis ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.04784 1.47726 1.48321 H 1.04549 1.48148 1.48984 H -0.40762 2.50965 1.49193 H -0.40738 0.96726 2.38097 C -0.04837 -1.09142 0. H -0.40818 -1.61459 0.89012 H -0.40819 -1.61459 -0.89011 H 1.04491 -1.09955 0. C -2.47097 0.62091 0. H -2.84457 1.64843 0. H -2.84335 0.10682 -0.89018 H -2.84336 0.10681 0.89017 C -0.04783 1.47726 -1.48321 H 1.04549 1.48164 -1.48975 H -0.40722 0.96714 -2.38097 H -0.40777 2.5096 -1.49203 P -0.65436 0.62144 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047835 1.477258 1.483207 2 1 0 1.045491 1.481478 1.489843 3 1 0 -0.407616 2.509654 1.491934 4 1 0 -0.407382 0.967257 2.380966 5 6 0 -0.048371 -1.091421 0.000002 6 1 0 -0.408178 -1.614585 0.890120 7 1 0 -0.408185 -1.614589 -0.890111 8 1 0 1.044907 -1.099550 -0.000002 9 6 0 -2.470974 0.620914 -0.000002 10 1 0 -2.844574 1.648429 0.000002 11 1 0 -2.843353 0.106819 -0.890176 12 1 0 -2.843355 0.106811 0.890168 13 6 0 -0.047832 1.477257 -1.483207 14 1 0 1.045493 1.481640 -1.489748 15 1 0 -0.407223 0.967144 -2.380966 16 1 0 -0.407768 2.509597 -1.492030 17 15 0 -0.654356 0.621439 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093354 0.000000 3 H 1.093325 1.780076 0.000000 4 H 1.093319 1.780271 1.780272 0.000000 5 C 2.966144 3.167960 3.914417 3.167970 0.000000 6 H 3.168769 3.472525 4.167917 2.981364 1.093376 7 H 3.914334 4.166892 4.762722 4.167239 1.093377 8 H 3.167639 2.980159 4.166780 3.471289 1.093308 9 C 2.967295 3.914810 3.170278 3.169760 2.966664 10 H 3.170323 4.168946 2.984348 3.474607 3.914784 11 H 3.914840 4.762068 4.169038 4.168295 3.168615 12 H 3.169346 4.168027 3.473990 2.982752 3.168611 13 C 2.966414 3.167712 3.169661 3.914232 2.966145 14 H 3.167625 2.979591 3.472574 4.166277 3.168050 15 H 3.914232 4.166303 4.168776 4.761932 3.167882 16 H 3.169750 3.472832 2.983964 4.168802 3.914417 17 P 1.816645 2.418425 2.419112 2.418592 1.816895 6 7 8 9 10 6 H 0.000000 7 H 1.780231 0.000000 8 H 1.780178 1.780179 0.000000 9 C 3.169369 3.169364 3.914258 0.000000 10 H 4.168405 4.168403 4.762295 1.093327 0.000000 11 H 3.473149 2.982162 4.167290 1.093330 1.780163 12 H 2.982162 3.473135 4.167289 1.093331 1.780164 13 C 3.914335 3.168774 3.167635 2.967295 3.170327 14 H 4.166958 3.472662 2.980249 3.914810 4.168908 15 H 4.167173 2.981274 3.471152 3.169848 3.474743 16 H 4.762722 4.167879 4.166816 3.170188 2.984258 17 P 2.419240 2.419240 2.418532 1.816618 2.419042 11 12 13 14 15 11 H 0.000000 12 H 1.780344 0.000000 13 C 3.169341 3.914841 0.000000 14 H 4.168063 4.762069 1.093353 0.000000 15 H 2.982842 4.168361 1.093320 1.780270 0.000000 16 H 3.473852 4.168973 1.093324 1.780076 1.780272 17 P 2.418461 2.418462 1.816645 2.418426 2.418592 16 17 16 H 0.000000 17 P 2.419112 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 -0.798661 -1.482566 -0.681420 2 1 0 -1.859156 -1.489505 -0.415478 3 1 0 -0.705015 -1.490216 -1.770701 4 1 0 -0.324255 -2.380707 -0.276908 5 6 0 -0.163767 -0.001792 1.809007 6 1 0 0.314142 -0.892303 2.226217 7 1 0 0.314082 0.887927 2.227974 8 1 0 -1.221166 -0.002102 2.086910 9 6 0 1.760856 0.000511 -0.448629 10 1 0 1.869098 0.001584 -1.536584 11 1 0 2.248640 0.890303 -0.041557 12 1 0 2.248711 -0.890041 -0.043305 13 6 0 -0.798776 1.483846 -0.678494 14 1 0 -1.859311 1.490085 -0.412697 15 1 0 -0.324562 2.381223 -0.272065 16 1 0 -0.704967 1.493747 -1.767741 17 15 0 0.000390 0.000000 -0.000456 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088072 3.3075675 3.3071156 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 262.6381965401 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=48931764. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826993698 A.U. after 11 cycles Convg = 0.2302D-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 -- -77.34291 -10.37616 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80831 -4.96985 -4.96985 -4.96985 -0.99263 Alpha occ. eigenvalues -- -0.89085 -0.89081 -0.89075 -0.73303 -0.63371 Alpha occ. eigenvalues -- -0.63369 -0.63364 -0.60222 -0.60219 -0.57876 Alpha occ. eigenvalues -- -0.57872 -0.57870 -0.53931 -0.53927 -0.53924 Alpha virt. eigenvalues -- -0.11020 -0.11013 -0.11001 -0.10149 -0.05120 Alpha virt. eigenvalues -- -0.04130 -0.04128 -0.03825 -0.03819 -0.03814 Alpha virt. eigenvalues -- 0.00634 0.00636 0.00639 0.02554 0.02554 Alpha virt. eigenvalues -- 0.02557 0.19710 0.19718 0.19722 0.24759 Alpha virt. eigenvalues -- 0.24759 0.29672 0.43572 0.43583 0.43593 Alpha virt. eigenvalues -- 0.46742 0.46750 0.46751 0.47404 0.56973 Alpha virt. eigenvalues -- 0.56973 0.57662 0.57679 0.57705 0.68538 Alpha virt. eigenvalues -- 0.68548 0.68555 0.69736 0.69738 0.69742 Alpha virt. eigenvalues -- 0.71109 0.71596 0.71609 0.71610 0.74101 Alpha virt. eigenvalues -- 0.74104 0.81594 0.81600 0.81601 1.09526 Alpha virt. eigenvalues -- 1.09555 1.09583 1.22820 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23855 1.30710 1.30711 1.50507 1.50560 Alpha virt. eigenvalues -- 1.50614 1.75084 1.85235 1.85239 1.85239 Alpha virt. eigenvalues -- 1.85335 1.87438 1.87438 1.88012 1.88013 Alpha virt. eigenvalues -- 1.88020 1.93271 1.93275 1.93276 1.96503 Alpha virt. eigenvalues -- 1.96511 1.96513 2.14661 2.14664 2.14674 Alpha virt. eigenvalues -- 2.19069 2.19078 2.19084 2.19377 2.19381 Alpha virt. eigenvalues -- 2.41981 2.47519 2.47524 2.47532 2.61125 Alpha virt. eigenvalues -- 2.61128 2.65352 2.65354 2.65365 2.67365 Alpha virt. eigenvalues -- 2.67381 2.67385 2.95807 3.00632 3.00634 Alpha virt. eigenvalues -- 3.00638 3.22453 3.22457 3.22459 3.24324 Alpha virt. eigenvalues -- 3.24327 3.25158 3.25161 3.25163 3.34961 Alpha virt. eigenvalues -- 4.26246 4.27328 4.27332 4.27336 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34291 -10.37616 -10.37613 -10.37613 -10.37612 1 1 C 1S 0.00000 -0.04593 0.71899 0.67641 0.09658 2 2S 0.00007 -0.00220 0.03626 0.03429 0.00504 3 2PX 0.00004 -0.00005 0.00012 0.00014 0.00002 4 2PY 0.00007 -0.00002 0.00027 0.00021 0.00003 5 2PZ 0.00003 0.00000 0.00010 0.00013 -0.00003 6 3S 0.00069 -0.00010 -0.01127 -0.01181 -0.00266 7 3PX -0.00003 -0.00016 -0.00031 -0.00091 -0.00057 8 3PY -0.00006 -0.00063 -0.00078 -0.00151 -0.00101 9 3PZ -0.00003 -0.00033 -0.00027 -0.00082 -0.00030 10 4XX -0.00002 0.00039 -0.00651 -0.00609 -0.00086 11 4YY -0.00011 0.00041 -0.00658 -0.00628 -0.00091 12 4ZZ 0.00000 0.00043 -0.00650 -0.00607 -0.00089 13 4XY -0.00009 -0.00005 -0.00010 -0.00013 -0.00004 14 4XZ -0.00004 -0.00002 -0.00006 -0.00004 -0.00004 15 4YZ -0.00007 0.00000 -0.00009 -0.00010 -0.00007 16 2 H 1S -0.00007 0.00001 -0.00011 -0.00004 0.00004 17 2S -0.00033 0.00016 0.00172 0.00095 -0.00041 18 3PX -0.00004 0.00004 -0.00013 -0.00016 -0.00007 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 -0.00061 0.00171 0.00080 0.00030 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 -0.00014 -0.00019 0.00000 26 4 H 1S -0.00007 0.00005 -0.00008 -0.00007 0.00004 27 2S -0.00033 -0.00063 0.00120 0.00144 -0.00037 28 3PX 0.00000 -0.00003 0.00008 0.00010 0.00002 29 3PY -0.00004 -0.00004 -0.00015 -0.00007 -0.00006 30 3PZ 0.00000 0.00001 0.00007 0.00009 -0.00001 31 5 C 1S 0.00000 -0.02872 -0.00292 -0.13911 0.98272 32 2S 0.00007 -0.00133 -0.00014 -0.00684 0.04972 33 2PX 0.00001 -0.00005 0.00000 0.00002 0.00004 34 2PY 0.00000 0.00000 0.00005 0.00000 0.00000 35 2PZ -0.00009 0.00002 0.00000 0.00009 -0.00041 36 3S 0.00068 -0.00037 0.00001 0.00094 -0.01651 37 3PX -0.00001 0.00011 0.00000 -0.00020 -0.00021 38 3PY 0.00000 0.00000 -0.00021 0.00000 0.00000 39 3PZ 0.00007 0.00075 0.00003 0.00098 0.00221 40 4XX 0.00002 0.00027 0.00003 0.00128 -0.00880 41 4YY 0.00002 0.00028 0.00003 0.00128 -0.00880 42 4ZZ -0.00018 0.00022 0.00002 0.00121 -0.00920 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00002 0.00005 0.00000 -0.00002 0.00004 45 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 46 6 H 1S -0.00007 0.00005 0.00003 0.00006 -0.00009 47 2S -0.00033 -0.00058 -0.00054 -0.00052 0.00177 48 3PX 0.00001 -0.00002 0.00002 0.00000 0.00011 49 3PY -0.00002 -0.00003 -0.00001 0.00003 -0.00020 50 3PZ 0.00003 0.00004 0.00007 -0.00001 0.00005 51 7 H 1S -0.00007 0.00005 -0.00003 0.00006 -0.00009 52 2S -0.00033 -0.00058 0.00052 -0.00055 0.00177 53 3PX 0.00001 -0.00002 -0.00002 0.00000 0.00011 54 3PY 0.00002 0.00003 -0.00001 -0.00002 0.00020 55 3PZ 0.00003 0.00004 -0.00007 0.00000 0.00005 56 8 H 1S -0.00007 0.00001 0.00000 0.00008 -0.00009 57 2S -0.00033 0.00020 -0.00002 -0.00101 0.00172 58 3PX -0.00003 0.00002 0.00000 -0.00001 -0.00023 59 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 60 3PZ 0.00003 -0.00005 0.00000 0.00006 0.00002 61 9 C 1S 0.00000 0.99039 0.00166 0.06019 0.03751 62 2S 0.00007 0.05006 0.00009 0.00322 0.00206 63 2PX -0.00009 -0.00041 0.00000 0.00001 0.00000 64 2PY 0.00000 0.00000 0.00005 0.00000 0.00000 65 2PZ 0.00002 0.00010 0.00000 0.00003 -0.00004 66 3S 0.00069 -0.01631 -0.00006 -0.00217 -0.00173 67 3PX 0.00007 0.00187 0.00003 0.00115 0.00112 68 3PY 0.00000 0.00000 -0.00020 0.00001 0.00000 69 3PZ -0.00002 -0.00047 -0.00001 -0.00044 -0.00013 70 4XX -0.00017 -0.00923 -0.00002 -0.00065 -0.00040 71 4YY 0.00002 -0.00887 -0.00001 -0.00051 -0.00031 72 4ZZ 0.00001 -0.00890 -0.00001 -0.00050 -0.00034 73 4XY 0.00000 0.00000 -0.00005 0.00000 0.00000 74 4XZ 0.00006 0.00011 0.00000 0.00000 0.00006 75 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 10 H 1S -0.00007 -0.00010 0.00000 0.00006 0.00001 77 2S -0.00033 0.00188 -0.00002 -0.00068 0.00016 78 3PX 0.00002 -0.00003 0.00000 0.00006 -0.00004 79 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 80 3PZ -0.00003 -0.00023 0.00000 -0.00006 0.00000 81 11 H 1S -0.00007 -0.00010 -0.00003 0.00003 0.00005 82 2S -0.00033 0.00187 0.00053 -0.00007 -0.00051 83 3PX 0.00003 0.00006 -0.00007 0.00000 0.00004 84 3PY 0.00002 0.00020 -0.00001 0.00001 0.00004 85 3PZ 0.00001 0.00010 -0.00001 0.00003 -0.00001 86 12 H 1S -0.00007 -0.00010 0.00003 0.00003 0.00005 87 2S -0.00033 0.00187 -0.00053 -0.00004 -0.00051 88 3PX 0.00003 0.00006 0.00007 0.00000 0.00004 89 3PY -0.00002 -0.00020 -0.00001 -0.00001 -0.00004 90 3PZ 0.00001 0.00010 0.00001 0.00003 -0.00001 91 13 C 1S 0.00000 -0.04571 -0.68477 0.71094 0.09731 92 2S 0.00007 -0.00219 -0.03453 0.03603 0.00507 93 2PX 0.00004 -0.00005 -0.00011 0.00014 0.00002 94 2PY -0.00007 0.00002 0.00026 -0.00022 -0.00003 95 2PZ 0.00003 0.00000 -0.00010 0.00013 -0.00003 96 3S 0.00069 -0.00011 0.01068 -0.01235 -0.00267 97 3PX -0.00003 -0.00016 0.00026 -0.00093 -0.00057 98 3PY 0.00006 0.00063 -0.00070 0.00155 0.00101 99 3PZ -0.00003 -0.00033 0.00022 -0.00083 -0.00030 100 4XX -0.00002 0.00039 0.00620 -0.00641 -0.00086 101 4YY -0.00011 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0.00019 -0.00013 -0.00001 0.00009 -0.00001 136 5ZZ -0.00008 0.00003 -0.00002 0.00000 0.00000 137 5XY -0.00003 -0.00007 0.00005 0.00000 0.00013 138 5XZ 0.00004 0.00000 0.00001 0.00000 0.00000 139 5YZ -0.00002 0.00000 0.00013 0.00000 0.00000 106 107 108 109 110 106 14 H 1S 0.20910 107 2S 0.08935 0.09549 108 3PX 0.00000 0.00000 0.00049 109 3PY 0.00000 0.00000 0.00000 0.00017 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 111 15 H 1S -0.00032 -0.00390 0.00005 0.00004 0.00000 112 2S -0.00391 -0.00886 0.00004 0.00016 0.00001 113 3PX 0.00009 0.00027 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 116 16 H 1S -0.00032 -0.00391 0.00001 0.00000 0.00008 117 2S -0.00391 -0.00887 -0.00004 0.00000 0.00026 118 3PX 0.00006 0.00022 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00015 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00012 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00000 0.00003 0.00000 127 3PX -0.00050 -0.00552 0.00003 0.00008 0.00001 128 3PY -0.00070 -0.00446 0.00003 0.00005 0.00001 129 3PZ -0.00009 -0.00042 0.00000 0.00001 0.00000 130 4S -0.00214 -0.00429 -0.00005 0.00003 0.00001 131 4PX 0.00391 0.00556 0.00003 0.00008 0.00001 132 4PY -0.00315 -0.00505 -0.00005 0.00001 0.00002 133 4PZ -0.00074 -0.00114 -0.00002 0.00001 0.00002 134 5XX 0.00017 0.00167 0.00000 0.00000 0.00000 135 5YY -0.00006 -0.00086 0.00000 0.00000 0.00000 136 5ZZ -0.00001 -0.00027 0.00000 0.00000 0.00000 137 5XY 0.00011 0.00023 0.00001 0.00000 0.00000 138 5XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00009 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.20910 112 2S 0.08934 0.09547 113 3PX 0.00000 0.00000 0.00020 114 3PY 0.00000 0.00000 0.00000 0.00043 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 116 16 H 1S -0.00032 -0.00390 0.00000 0.00000 0.00009 117 2S -0.00390 -0.00885 -0.00001 -0.00006 0.00027 118 3PX 0.00001 0.00003 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00016 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00003 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00027 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00389 0.00000 0.00002 0.00000 127 3PX -0.00008 -0.00032 0.00000 0.00001 0.00000 128 3PY -0.00115 -0.00985 0.00002 0.00018 0.00001 129 3PZ -0.00006 -0.00023 0.00000 0.00001 0.00000 130 4S -0.00215 -0.00431 0.00001 -0.00003 0.00001 131 4PX -0.00085 -0.00130 0.00000 -0.00002 0.00000 132 4PY 0.00146 0.00157 0.00002 0.00008 0.00001 133 4PZ -0.00060 -0.00092 0.00000 -0.00001 0.00001 134 5XX -0.00001 -0.00030 0.00000 0.00000 0.00000 135 5YY 0.00026 0.00150 0.00000 0.00002 0.00000 136 5ZZ -0.00001 -0.00025 0.00000 0.00000 0.00000 137 5XY -0.00003 -0.00020 0.00000 0.00000 0.00000 138 5XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00014 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.20909 117 2S 0.08933 0.09545 118 3PX 0.00000 0.00000 0.00014 119 3PY 0.00000 0.00000 0.00000 0.00017 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00050 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00012 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00014 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00389 0.00001 0.00003 0.00000 127 3PX -0.00018 -0.00105 0.00000 0.00002 0.00000 128 3PY -0.00070 -0.00446 0.00002 0.00005 0.00002 129 3PZ -0.00041 -0.00488 0.00002 0.00007 0.00002 130 4S -0.00215 -0.00431 0.00001 0.00003 -0.00005 131 4PX -0.00101 -0.00160 0.00001 0.00002 -0.00002 132 4PY -0.00313 -0.00503 0.00002 0.00001 -0.00006 133 4PZ 0.00415 0.00597 0.00002 0.00007 0.00003 134 5XX -0.00001 -0.00032 0.00000 0.00000 0.00000 135 5YY -0.00006 -0.00086 0.00000 0.00000 0.00000 136 5ZZ 0.00015 0.00163 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00014 0.00000 0.00000 0.00000 138 5XZ 0.00002 0.00002 0.00000 0.00000 0.00000 139 5YZ 0.00012 0.00028 0.00000 0.00000 0.00001 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.14821 2.28868 123 2PX 0.00000 0.00000 2.04479 124 2PY 0.00000 0.00000 0.00000 2.04479 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.04478 126 3S -0.00004 -0.07693 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.04117 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.04117 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04117 130 4S 0.00143 -0.03919 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.00410 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.00410 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00410 134 5XX 0.00007 -0.00546 0.00000 0.00000 0.00000 135 5YY 0.00007 -0.00546 0.00000 0.00000 0.00000 136 5ZZ 0.00007 -0.00546 0.00000 0.00000 0.00000 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 126 127 128 129 130 126 3S 0.91184 127 3PX 0.00000 0.51052 128 3PY 0.00000 0.00000 0.51052 129 3PZ 0.00000 0.00000 0.00000 0.51047 130 4S 0.19945 0.00000 0.00000 0.00000 0.08824 131 4PX 0.00000 0.05781 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.05780 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05783 0.00000 134 5XX -0.00851 0.00000 0.00000 0.00000 -0.00120 135 5YY -0.00853 0.00000 0.00000 0.00000 -0.00120 136 5ZZ -0.00854 0.00000 0.00000 0.00000 -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 0.04361 132 4PY 0.00000 0.04350 133 4PZ 0.00000 0.00000 0.04347 134 5XX 0.00000 0.00000 0.00000 0.01522 135 5YY 0.00000 0.00000 0.00000 -0.00165 0.01405 136 5ZZ 0.00000 0.00000 0.00000 -0.00245 -0.00206 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 0.01644 137 5XY 0.00000 0.01134 138 5XZ 0.00000 0.00000 0.00815 139 5YZ 0.00000 0.00000 0.00000 0.00970 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68069 3 2PX 0.72272 4 2PY 0.68469 5 2PZ 0.72711 6 3S 0.69096 7 3PX 0.35437 8 3PY 0.31076 9 3PZ 0.35933 10 4XX -0.00768 11 4YY -0.00702 12 4ZZ -0.00724 13 4XY 0.00439 14 4XZ 0.00276 15 4YZ 0.00332 16 2 H 1S 0.51535 17 2S 0.27861 18 3PX 0.00775 19 3PY 0.00251 20 3PZ 0.00257 21 3 H 1S 0.51534 22 2S 0.27859 23 3PX 0.00233 24 3PY 0.00251 25 3PZ 0.00798 26 4 H 1S 0.51536 27 2S 0.27860 28 3PX 0.00325 29 3PY 0.00660 30 3PZ 0.00297 31 5 C 1S 1.99197 32 2S 0.68068 33 2PX 0.73769 34 2PY 0.73835 35 2PZ 0.65836 36 3S 0.69104 37 3PX 0.37145 38 3PY 0.37234 39 3PZ 0.28076 40 4XX -0.00793 41 4YY -0.00843 42 4ZZ -0.00479 43 4XY 0.00511 44 4XZ 0.00179 45 4YZ 0.00276 46 6 H 1S 0.51534 47 2S 0.27865 48 3PX 0.00327 49 3PY 0.00590 50 3PZ 0.00365 51 7 H 1S 0.51534 52 2S 0.27865 53 3PX 0.00327 54 3PY 0.00589 55 3PZ 0.00365 56 8 H 1S 0.51538 57 2S 0.27862 58 3PX 0.00745 59 3PY 0.00224 60 3PZ 0.00313 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.66262 64 2PY 0.73838 65 2PZ 0.73353 66 3S 0.69097 67 3PX 0.28559 68 3PY 0.37221 69 3PZ 0.36666 70 4XX -0.00552 71 4YY -0.00842 72 4ZZ -0.00736 73 4XY 0.00384 74 4XZ 0.00195 75 4YZ 0.00403 76 10 H 1S 0.51534 77 2S 0.27857 78 3PX 0.00272 79 3PY 0.00224 80 3PZ 0.00787 81 11 H 1S 0.51535 82 2S 0.27858 83 3PX 0.00395 84 3PY 0.00590 85 3PZ 0.00298 86 12 H 1S 0.51535 87 2S 0.27858 88 3PX 0.00395 89 3PY 0.00590 90 3PZ 0.00297 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.72272 94 2PY 0.68460 95 2PZ 0.72720 96 3S 0.69096 97 3PX 0.35436 98 3PY 0.31066 99 3PZ 0.35944 100 4XX -0.00768 101 4YY -0.00702 102 4ZZ -0.00725 103 4XY 0.00439 104 4XZ 0.00276 105 4YZ 0.00332 106 14 H 1S 0.51535 107 2S 0.27861 108 3PX 0.00775 109 3PY 0.00251 110 3PZ 0.00257 111 15 H 1S 0.51536 112 2S 0.27860 113 3PX 0.00325 114 3PY 0.00660 115 3PZ 0.00298 116 16 H 1S 0.51534 117 2S 0.27859 118 3PX 0.00233 119 3PY 0.00251 120 3PZ 0.00798 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21073 127 3PX 0.79621 128 3PY 0.79618 129 3PZ 0.79612 130 4S 0.14935 131 4PX 0.13205 132 4PY 0.13195 133 4PZ 0.13198 134 5XX 0.02152 135 5YY 0.01873 136 5ZZ 0.02432 137 5XY 0.04243 138 5XZ 0.03114 139 5YZ 0.03660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135803 0.377472 0.377526 0.377508 -0.032258 -0.001788 2 H 0.377472 0.484107 -0.016386 -0.016371 -0.001799 -0.000137 3 H 0.377526 -0.016386 0.484026 -0.016360 0.001666 0.000006 4 H 0.377508 -0.016371 -0.016360 0.484077 -0.001793 0.000786 5 C -0.032258 -0.001799 0.001666 -0.001793 5.135908 0.377501 6 H -0.001788 -0.000137 0.000006 0.000786 0.377501 0.484097 7 H 0.001666 0.000006 -0.000029 0.000006 0.377501 -0.016377 8 H -0.001797 0.000786 0.000006 -0.000137 0.377485 -0.016379 9 C -0.032188 0.001665 -0.001785 -0.001789 -0.032238 -0.001787 10 H -0.001785 0.000006 0.000781 -0.000137 0.001664 0.000005 11 H 0.001664 -0.000029 0.000006 0.000005 -0.001793 -0.000137 12 H -0.001792 0.000006 -0.000137 0.000782 -0.001793 0.000784 13 C -0.032249 -0.001802 -0.001781 0.001667 -0.032257 0.001666 14 H -0.001802 0.000787 -0.000137 0.000006 -0.001798 0.000006 15 H 0.001667 0.000006 0.000006 -0.000029 -0.001793 0.000006 16 H -0.001781 -0.000137 0.000782 0.000006 0.001666 -0.000029 17 P 0.345258 -0.021387 -0.021435 -0.021439 0.345284 -0.021414 7 8 9 10 11 12 1 C 0.001666 -0.001797 -0.032188 -0.001785 0.001664 -0.001792 2 H 0.000006 0.000786 0.001665 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001785 0.000781 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001789 -0.000137 0.000005 0.000782 5 C 0.377501 0.377485 -0.032238 0.001664 -0.001793 -0.001793 6 H -0.016377 -0.016379 -0.001787 0.000005 -0.000137 0.000784 7 H 0.484097 -0.016379 -0.001787 0.000005 0.000784 -0.000137 8 H -0.016379 0.484144 0.001666 -0.000029 0.000006 0.000006 9 C -0.001787 0.001666 5.135788 0.377503 0.377508 0.377508 10 H 0.000005 -0.000029 0.377503 0.484020 -0.016376 -0.016376 11 H 0.000784 0.000006 0.377508 -0.016376 0.484048 -0.016362 12 H -0.000137 0.000006 0.377508 -0.016376 -0.016362 0.484048 13 C -0.001788 -0.001797 -0.032188 -0.001786 -0.001792 0.001664 14 H -0.000137 0.000786 0.001665 0.000006 0.000006 -0.000029 15 H 0.000786 -0.000137 -0.001788 -0.000137 0.000782 0.000005 16 H 0.000006 0.000006 -0.001786 0.000781 -0.000137 0.000006 17 P -0.021414 -0.021405 0.345192 -0.021405 -0.021420 -0.021420 13 14 15 16 17 1 C -0.032249 -0.001802 0.001667 -0.001781 0.345258 2 H -0.001802 0.000787 0.000006 -0.000137 -0.021387 3 H -0.001781 -0.000137 0.000006 0.000782 -0.021435 4 H 0.001667 0.000006 -0.000029 0.000006 -0.021439 5 C -0.032257 -0.001798 -0.001793 0.001666 0.345284 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021414 7 H -0.001788 -0.000137 0.000786 0.000006 -0.021414 8 H -0.001797 0.000786 -0.000137 0.000006 -0.021405 9 C -0.032188 0.001665 -0.001788 -0.001786 0.345192 10 H -0.001786 0.000006 -0.000137 0.000781 -0.021405 11 H -0.001792 0.000006 0.000782 -0.000137 -0.021420 12 H 0.001664 -0.000029 0.000005 0.000006 -0.021420 13 C 5.135804 0.377472 0.377508 0.377526 0.345257 14 H 0.377472 0.484106 -0.016371 -0.016385 -0.021386 15 H 0.377508 -0.016371 0.484078 -0.016360 -0.021439 16 H 0.377526 -0.016385 -0.016360 0.484026 -0.021435 17 P 0.345257 -0.021386 -0.021439 -0.021435 13.150088 Mulliken atomic charges: 1 1 C -0.511123 2 H 0.193209 3 H 0.193247 4 H 0.193213 5 C -0.511150 6 H 0.193193 7 H 0.193193 8 H 0.193174 9 C -0.511160 10 H 0.193260 11 H 0.193240 12 H 0.193240 13 C -0.511123 14 H 0.193210 15 H 0.193212 16 H 0.193247 17 P 0.725919 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068546 5 C 0.068409 9 C 0.068580 13 C 0.068545 17 P 0.725919 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 603.2963 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 0.0000 Z= -0.0012 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2566 YY= -31.2627 ZZ= -31.2642 XY= 0.0000 XZ= 0.0010 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0046 YY= -0.0015 ZZ= -0.0031 XY= 0.0000 XZ= 0.0010 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9226 YYY= 0.0036 ZZZ= 2.2392 XYY= -1.5177 XXY= 0.0009 XXZ= -0.9642 XZZ= -0.3942 YZZ= -0.0046 YYZ= -1.2916 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.3844 YYYY= -235.0563 ZZZZ= -231.3173 XXXY= 0.0047 XXXZ= -4.3234 YYYX= -0.0180 YYYZ= 0.0099 ZZZX= -1.5175 ZZZY= -0.0126 XXYY= -79.4196 XXZZ= -83.0704 YYZZ= -81.2364 XXYZ= 0.0027 YYXZ= 5.8521 ZZXY= 0.0133 N-N= 2.626381965401D+02 E-N=-1.693492035310D+03 KE= 4.978516424272D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342913 106.043712 2 O -10.376159 15.881803 3 O -10.376135 15.881649 4 O -10.376132 15.882001 5 O -10.376118 15.881959 6 O -6.808307 15.682485 7 O -4.969852 14.704905 8 O -4.969852 14.704899 9 O -4.969851 14.704899 10 O -0.992631 1.499271 11 O -0.890854 1.374033 12 O -0.890806 1.374073 13 O -0.890747 1.374024 14 O -0.733030 1.627686 15 O -0.633706 1.029704 16 O -0.633688 1.029732 17 O -0.633641 1.029755 18 O -0.602216 0.965620 19 O -0.602193 0.965630 20 O -0.578759 1.048060 21 O -0.578715 1.048063 22 O -0.578704 1.048066 23 O -0.539314 1.381221 24 O -0.539266 1.381302 25 O -0.539237 1.381269 26 V -0.110203 1.504621 27 V -0.110129 1.504371 28 V -0.110007 1.504076 29 V -0.101486 0.893356 30 V -0.051201 2.726099 31 V -0.041304 0.829231 32 V -0.041278 0.829271 33 V -0.038246 0.863318 34 V -0.038190 0.863107 35 V -0.038144 0.862865 36 V 0.006343 1.142999 37 V 0.006360 1.143644 38 V 0.006386 1.143385 39 V 0.025536 1.012176 40 V 0.025540 1.012195 41 V 0.025570 1.012249 42 V 0.197104 1.952772 43 V 0.197185 1.952375 44 V 0.197221 1.952153 45 V 0.247586 1.735045 46 V 0.247593 1.735132 47 V 0.296719 1.650343 48 V 0.435722 1.924898 49 V 0.435826 1.924683 50 V 0.435931 1.925212 51 V 0.467424 1.878356 52 V 0.467496 1.878805 53 V 0.467515 1.878377 54 V 0.474037 1.859063 55 V 0.569726 1.891058 56 V 0.569729 1.891082 57 V 0.576622 1.779334 58 V 0.576789 1.779305 59 V 0.577052 1.779371 60 V 0.685379 2.264260 61 V 0.685483 2.264909 62 V 0.685551 2.265399 63 V 0.697356 2.477847 64 V 0.697375 2.477604 65 V 0.697417 2.477391 66 V 0.711093 2.552053 67 V 0.715963 2.658213 68 V 0.716093 2.657174 69 V 0.716095 2.657595 70 V 0.741010 2.421933 71 V 0.741036 2.422041 72 V 0.815936 2.752170 73 V 0.815997 2.751884 74 V 0.816014 2.752206 75 V 1.095260 2.253985 76 V 1.095554 2.254419 77 V 1.095828 2.254786 78 V 1.228199 2.454444 79 V 1.228246 2.454424 80 V 1.228249 2.454446 81 V 1.238547 2.315027 82 V 1.307098 2.553785 83 V 1.307105 2.553812 84 V 1.505073 2.728408 85 V 1.505598 2.729004 86 V 1.506140 2.729634 87 V 1.750843 3.727682 88 V 1.852352 2.841552 89 V 1.852386 2.841608 90 V 1.852388 2.841493 91 V 1.853354 2.835640 92 V 1.874376 3.113462 93 V 1.874378 3.113486 94 V 1.880118 3.197346 95 V 1.880127 3.197302 96 V 1.880203 3.197548 97 V 1.932711 3.277341 98 V 1.932748 3.277425 99 V 1.932762 3.277193 100 V 1.965026 3.590559 101 V 1.965105 3.591064 102 V 1.965134 3.591017 103 V 2.146611 3.208270 104 V 2.146638 3.208225 105 V 2.146738 3.208342 106 V 2.190687 3.327310 107 V 2.190783 3.327537 108 V 2.190836 3.327697 109 V 2.193772 3.378725 110 V 2.193809 3.378755 111 V 2.419806 3.507179 112 V 2.475194 3.540599 113 V 2.475243 3.540635 114 V 2.475323 3.540677 115 V 2.611249 3.783763 116 V 2.611278 3.783815 117 V 2.653520 3.780447 118 V 2.653541 3.780485 119 V 2.653648 3.780594 120 V 2.673650 3.825077 121 V 2.673811 3.825257 122 V 2.673850 3.825268 123 V 2.958066 5.191509 124 V 3.006320 4.925487 125 V 3.006342 4.925583 126 V 3.006379 4.925543 127 V 3.224527 5.072987 128 V 3.224568 5.073032 129 V 3.224590 5.073032 130 V 3.243243 5.075834 131 V 3.243271 5.075944 132 V 3.251582 5.055025 133 V 3.251606 5.055041 134 V 3.251628 5.055053 135 V 3.349609 10.516023 136 V 4.262455 9.986894 137 V 4.273277 10.004825 138 V 4.273319 10.004946 139 V 4.273356 10.004998 Total kinetic energy from orbitals= 4.978516424272D+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: Phosphonium MO Analysis Storage needed: 58986 in NPA, 78009 in NBO (1703934385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25530 2 C 1 S Val( 2S) 1.20603 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00830 4 C 1 S Ryd( 4S) 0.00001 4.10815 5 C 1 px Val( 2p) 1.29682 -0.31091 6 C 1 px Ryd( 3p) 0.00121 0.49549 7 C 1 py Val( 2p) 1.24646 -0.33165 8 C 1 py Ryd( 3p) 0.00205 0.47673 9 C 1 pz Val( 2p) 1.30262 -0.30857 10 C 1 pz Ryd( 3p) 0.00112 0.49779 11 C 1 dxy Ryd( 3d) 0.00072 1.97910 12 C 1 dxz Ryd( 3d) 0.00044 1.91396 13 C 1 dyz Ryd( 3d) 0.00055 1.91792 14 C 1 dx2y2 Ryd( 3d) 0.00057 2.11841 15 C 1 dz2 Ryd( 3d) 0.00073 2.29764 16 H 2 S Val( 1S) 0.70114 -0.07630 17 H 2 S Ryd( 2S) 0.00056 0.49636 18 H 2 px Ryd( 2p) 0.00033 2.79709 19 H 2 py Ryd( 2p) 0.00008 2.12220 20 H 2 pz Ryd( 2p) 0.00007 2.17636 21 H 3 S Val( 1S) 0.70110 -0.07618 22 H 3 S Ryd( 2S) 0.00056 0.49619 23 H 3 px Ryd( 2p) 0.00006 2.13955 24 H 3 py Ryd( 2p) 0.00008 2.12227 25 H 3 pz Ryd( 2p) 0.00034 2.83389 26 H 4 S Val( 1S) 0.70114 -0.07623 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00010 2.26313 29 H 4 py Ryd( 2p) 0.00029 2.60275 30 H 4 pz Ryd( 2p) 0.00009 2.22984 31 C 5 S Cor( 1S) 1.99942 -10.25531 32 C 5 S Val( 2S) 1.20606 -0.52897 33 C 5 S Ryd( 3S) 0.00142 1.00842 34 C 5 S Ryd( 4S) 0.00001 4.10808 35 C 5 px Val( 2p) 1.31659 -0.30272 36 C 5 px Ryd( 3p) 0.00089 0.50294 37 C 5 py Val( 2p) 1.31752 -0.30237 38 C 5 py Ryd( 3p) 0.00087 0.50345 39 C 5 pz Val( 2p) 1.21165 -0.34590 40 C 5 pz Ryd( 3p) 0.00263 0.46380 41 C 5 dxy Ryd( 3d) 0.00061 2.12910 42 C 5 dxz Ryd( 3d) 0.00013 1.87094 43 C 5 dyz Ryd( 3d) 0.00018 1.96151 44 C 5 dx2y2 Ryd( 3d) 0.00070 2.22365 45 C 5 dz2 Ryd( 3d) 0.00139 2.04171 46 H 6 S Val( 1S) 0.70115 -0.07623 47 H 6 S Ryd( 2S) 0.00056 0.49625 48 H 6 px Ryd( 2p) 0.00010 2.27259 49 H 6 py Ryd( 2p) 0.00023 2.60251 50 H 6 pz Ryd( 2p) 0.00015 2.22054 51 H 7 S Val( 1S) 0.70115 -0.07623 52 H 7 S Ryd( 2S) 0.00056 0.49625 53 H 7 px Ryd( 2p) 0.00010 2.27255 54 H 7 py Ryd( 2p) 0.00023 2.60166 55 H 7 pz Ryd( 2p) 0.00015 2.22142 56 H 8 S Val( 1S) 0.70119 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49633 58 H 8 px Ryd( 2p) 0.00031 2.79322 59 H 8 py Ryd( 2p) 0.00005 2.14038 60 H 8 pz Ryd( 2p) 0.00013 2.16232 61 C 9 S Cor( 1S) 1.99942 -10.25533 62 C 9 S Val( 2S) 1.20603 -0.52904 63 C 9 S Ryd( 3S) 0.00141 1.00819 64 C 9 S Ryd( 4S) 0.00001 4.10818 65 C 9 px Val( 2p) 1.21726 -0.34367 66 C 9 px Ryd( 3p) 0.00253 0.46580 67 C 9 py Val( 2p) 1.31752 -0.30242 68 C 9 py Ryd( 3p) 0.00087 0.50316 69 C 9 pz Val( 2p) 1.31110 -0.30509 70 C 9 pz Ryd( 3p) 0.00098 0.50088 71 C 9 dxy Ryd( 3d) 0.00027 2.05278 72 C 9 dxz Ryd( 3d) 0.00029 1.84043 73 C 9 dyz Ryd( 3d) 0.00052 2.03787 74 C 9 dx2y2 Ryd( 3d) 0.00108 2.00930 75 C 9 dz2 Ryd( 3d) 0.00085 2.28655 76 H 10 S Val( 1S) 0.70109 -0.07620 77 H 10 S Ryd( 2S) 0.00056 0.49622 78 H 10 px Ryd( 2p) 0.00010 2.12284 79 H 10 py Ryd( 2p) 0.00005 2.14038 80 H 10 pz Ryd( 2p) 0.00033 2.83238 81 H 11 S Val( 1S) 0.70111 -0.07627 82 H 11 S Ryd( 2S) 0.00056 0.49630 83 H 11 px Ryd( 2p) 0.00017 2.26002 84 H 11 py Ryd( 2p) 0.00023 2.60171 85 H 11 pz Ryd( 2p) 0.00009 2.23385 86 H 12 S Val( 1S) 0.70111 -0.07627 87 H 12 S Ryd( 2S) 0.00056 0.49631 88 H 12 px Ryd( 2p) 0.00017 2.26006 89 H 12 py Ryd( 2p) 0.00023 2.60249 90 H 12 pz Ryd( 2p) 0.00009 2.23303 91 C 13 S Cor( 1S) 1.99942 -10.25530 92 C 13 S Val( 2S) 1.20603 -0.52901 93 C 13 S Ryd( 3S) 0.00142 1.00830 94 C 13 S Ryd( 4S) 0.00001 4.10815 95 C 13 px Val( 2p) 1.29681 -0.31091 96 C 13 px Ryd( 3p) 0.00121 0.49549 97 C 13 py Val( 2p) 1.24634 -0.33170 98 C 13 py Ryd( 3p) 0.00205 0.47668 99 C 13 pz Val( 2p) 1.30274 -0.30851 100 C 13 pz Ryd( 3p) 0.00112 0.49784 101 C 13 dxy Ryd( 3d) 0.00072 1.97875 102 C 13 dxz Ryd( 3d) 0.00044 1.91415 103 C 13 dyz Ryd( 3d) 0.00055 1.91842 104 C 13 dx2y2 Ryd( 3d) 0.00057 2.11822 105 C 13 dz2 Ryd( 3d) 0.00073 2.29749 106 H 14 S Val( 1S) 0.70114 -0.07630 107 H 14 S Ryd( 2S) 0.00056 0.49636 108 H 14 px Ryd( 2p) 0.00033 2.79714 109 H 14 py Ryd( 2p) 0.00008 2.12216 110 H 14 pz Ryd( 2p) 0.00007 2.17635 111 H 15 S Val( 1S) 0.70114 -0.07623 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00010 2.26302 114 H 15 py Ryd( 2p) 0.00029 2.60192 115 H 15 pz Ryd( 2p) 0.00009 2.23078 116 H 16 S Val( 1S) 0.70110 -0.07618 117 H 16 S Ryd( 2S) 0.00056 0.49619 118 H 16 px Ryd( 2p) 0.00006 2.13957 119 H 16 py Ryd( 2p) 0.00008 2.12229 120 H 16 pz Ryd( 2p) 0.00034 2.83386 121 P 17 S Cor( 1S) 2.00000 -76.49198 122 P 17 S Cor( 2S) 1.99865 -7.46639 123 P 17 S Val( 3S) 1.03722 -0.56902 124 P 17 S Ryd( 4S) 0.00204 0.50114 125 P 17 S Ryd( 5S) 0.00000 3.25230 126 P 17 px Cor( 2p) 1.99983 -4.96023 127 P 17 px Val( 3p) 0.75040 -0.24738 128 P 17 px Ryd( 4p) 0.00056 0.22906 129 P 17 py Cor( 2p) 1.99983 -4.96024 130 P 17 py Val( 3p) 0.75043 -0.24750 131 P 17 py Ryd( 4p) 0.00056 0.22893 132 P 17 pz Cor( 2p) 1.99983 -4.96024 133 P 17 pz Val( 3p) 0.75053 -0.24761 134 P 17 pz Ryd( 4p) 0.00056 0.22871 135 P 17 dxy Ryd( 3d) 0.00845 0.78290 136 P 17 dxz Ryd( 3d) 0.00632 0.71215 137 P 17 dyz Ryd( 3d) 0.00735 0.74642 138 P 17 dx2y2 Ryd( 3d) 0.00960 0.82100 139 P 17 dz2 Ryd( 3d) 0.01121 0.87420 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 -1.06016 1.99942 5.05192 0.00882 7.06016 H 2 0.29782 0.00000 0.70114 0.00104 0.70218 H 3 0.29786 0.00000 0.70110 0.00104 0.70214 H 4 0.29781 0.00000 0.70114 0.00104 0.70219 C 5 -1.06006 1.99942 5.05182 0.00883 7.06006 H 6 0.29781 0.00000 0.70115 0.00104 0.70219 H 7 0.29781 0.00000 0.70115 0.00104 0.70219 H 8 0.29776 0.00000 0.70119 0.00104 0.70224 C 9 -1.06015 1.99942 5.05192 0.00882 7.06015 H 10 0.29787 0.00000 0.70109 0.00104 0.70213 H 11 0.29784 0.00000 0.70111 0.00104 0.70216 H 12 0.29784 0.00000 0.70111 0.00104 0.70216 C 13 -1.06016 1.99942 5.05192 0.00882 7.06016 H 14 0.29782 0.00000 0.70114 0.00104 0.70218 H 15 0.29781 0.00000 0.70114 0.00104 0.70219 H 16 0.29786 0.00000 0.70110 0.00104 0.70214 P 17 1.66663 9.99814 3.28859 0.04665 13.33337 ======================================================================= * Total * 1.00000 17.99581 31.90973 0.09446 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90973 ( 99.7179% of 32) Natural Minimal Basis 49.90554 ( 99.8111% of 50) Natural Rydberg Basis 0.09446 ( 0.1889% 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 49.72332 0.27668 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 31.72752 ( 99.149% of 32) ================== ============================ Total Lewis 49.72332 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22641 ( 0.453% of 50) Rydberg non-Lewis 0.05027 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27668 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.8395 0.0077 0.0005 0.0185 -0.2136 0.0091 0.0045 0.0110 -0.0029 -0.0149 0.0077 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0215 -0.0028 0.0038 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 -0.0773 0.0101 0.0009 0.0185 0.8627 0.0061 -0.0021 0.0060 0.0049 0.0006 -0.0191 ( 35.21%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0004 -0.0028 -0.0218 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3795 -0.0110 -0.7082 -0.0166 0.3236 -0.0094 -0.0131 0.0099 -0.0112 -0.0041 -0.0042 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0076 0.0196 -0.0065 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3802 -0.0070 0.7051 -0.0129 0.3236 -0.0060 0.0181 0.0083 0.0154 -0.0119 -0.0084 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.3785 0.0006 0.0000 -0.7028 0.0010 0.0000 -0.3230 0.0004 0.0574 0.0264 0.0489 -0.0378 -0.0267 5. (1.98389) BD ( 1) C 5 - H 6 ( 64.78%) 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 0.3801 -0.0031 -0.7072 0.0019 0.3249 0.0216 -0.0152 0.0032 -0.0063 -0.0094 -0.0078 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0088 0.0169 -0.0111 6. (1.98389) BD ( 1) C 5 - H 7 ( 64.78%) 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 0.3801 -0.0031 0.7066 -0.0019 0.3263 0.0216 0.0152 0.0033 0.0063 -0.0093 -0.0078 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0088 -0.0169 -0.0111 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.8392 -0.0002 0.0002 0.0000 -0.2145 -0.0220 0.0000 0.0026 0.0000 -0.0185 0.0090 ( 35.22%) 0.5935* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0203 0.0000 0.0085 8. (1.98029) BD ( 1) C 5 - P 17 ( 59.56%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.0784 0.0014 -0.0009 0.0000 0.8605 -0.0158 0.0000 0.0045 0.0000 -0.0002 -0.0287 ( 40.44%) 0.6359* P 17 s( 24.99%)p 2.97( 74.16%)d 0.03( 0.85%) 0.0000 -0.0001 -0.4999 0.0008 0.0000 0.0000 0.0776 -0.0001 0.0000 0.0008 0.0000 0.0000 -0.8577 0.0013 0.0000 0.0144 0.0002 -0.0006 -0.0912 9. (1.98387) BD ( 1) C 9 - H 10 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.0798 -0.0217 -0.0009 0.0000 0.8625 0.0032 0.0000 -0.0028 0.0000 -0.0015 -0.0205 ( 35.21%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0052 0.0000 -0.0214 10. (1.98384) BD ( 1) C 9 - H 11 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3814 0.0209 0.7066 -0.0019 0.3249 -0.0065 0.0086 0.0037 0.0141 -0.0109 -0.0051 ( 35.21%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0124 -0.0169 -0.0069 11. (1.98384) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3814 0.0209 -0.7072 0.0019 0.3235 -0.0065 -0.0086 0.0037 -0.0140 -0.0109 -0.0052 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0124 0.0169 -0.0069 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.56%) 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 0.8374 -0.0154 0.0002 0.0000 -0.2129 0.0039 0.0000 0.0120 0.0000 -0.0236 0.0119 ( 40.44%) 0.6359* P 17 s( 25.01%)p 2.96( 74.14%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5001 0.0009 0.0000 0.0000 -0.8343 0.0012 0.0000 -0.0002 0.0000 0.0000 0.2127 -0.0003 0.0000 0.0383 0.0000 -0.0751 0.0377 13. (1.98384) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.8395 0.0077 0.0001 -0.0185 -0.2135 0.0090 -0.0046 0.0110 0.0029 -0.0149 0.0077 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0215 0.0027 0.0038 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3793 -0.0110 0.7076 0.0166 0.3251 -0.0093 0.0131 0.0100 0.0112 -0.0041 -0.0042 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0076 -0.0196 -0.0065 15. (1.98388) BD ( 1) C 13 - H 16 ( 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 -0.0774 0.0101 -0.0027 -0.0185 0.8627 0.0061 0.0021 0.0060 -0.0048 0.0005 -0.0191 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0004 0.0028 -0.0218 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3803 -0.0070 -0.7057 0.0130 0.3222 -0.0059 -0.0181 0.0083 -0.0153 -0.0119 -0.0085 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.3785 0.0006 0.0000 0.7034 -0.0010 0.0000 -0.3216 0.0004 -0.0574 0.0263 -0.0488 -0.0379 -0.0268 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 0.0000 0.0000 0.0000 0.0000 0.0002 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 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 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( 61.13%)p 0.59( 36.11%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0080 -0.2561 -0.0150 -0.4915 -0.0070 -0.2315 0.1046 0.0471 0.0871 -0.0662 -0.0501 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0002 0.0061 0.0005 -0.0063 -0.8405 0.0033 0.4582 -0.0002 -0.0240 -0.1418 0.0038 -0.0175 -0.2496 0.0158 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 -0.0002 0.0058 0.0005 -0.0015 -0.1933 -0.0024 -0.3080 0.0065 0.8857 -0.0165 0.0458 0.1433 0.0161 0.2451 29. (0.00016) RY*( 4) C 1 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 -0.0125 0.3306 -0.0232 0.6135 -0.0106 0.2817 0.2779 0.1277 0.2369 -0.1831 -0.1294 30. (0.00003) RY*( 5) C 1 s( 28.36%)p 0.21( 5.99%)d 2.32( 65.65%) 31. (0.00001) RY*( 6) C 1 s( 0.80%)p 9.65( 7.70%)d99.99( 91.50%) 32. (0.00000) RY*( 7) C 1 s( 0.01%)p 1.00( 0.61%)d99.99( 99.38%) 33. (0.00001) RY*( 8) C 1 s( 4.79%)p 0.65( 3.12%)d19.21( 92.09%) 34. (0.00000) RY*( 9) C 1 s( 79.29%)p 0.02( 1.21%)d 0.25( 19.50%) 35. (0.00001) RY*(10) C 1 s( 2.32%)p 2.33( 5.40%)d39.79( 92.29%) 36. (0.00059) RY*( 1) H 2 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0442 0.1878 0.1005 37. (0.00006) RY*( 2) H 2 s( 3.44%)p28.05( 96.56%) 38. (0.00005) RY*( 3) H 2 s( 1.11%)p88.78( 98.89%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00058) RY*( 1) H 3 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.1063 0.1876 0.0275 41. (0.00005) RY*( 2) H 3 s( 1.20%)p82.41( 98.80%) 42. (0.00006) RY*( 3) H 3 s( 3.35%)p28.86( 96.65%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1271 0.1397 0.1082 45. (0.00006) RY*( 2) H 4 s( 2.28%)p42.82( 97.72%) 46. (0.00006) RY*( 3) H 4 s( 2.28%)p42.89( 97.72%) 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( 36.11%)d 0.05( 2.75%) 0.0000 -0.0233 0.7795 0.0564 -0.0016 -0.0505 0.0000 -0.0006 0.0183 0.5985 0.0000 -0.0269 -0.0003 0.0018 0.1638 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 -0.0001 0.0031 0.0003 -0.0070 -0.9539 0.0000 0.0000 -0.0006 -0.0841 -0.0002 0.2459 0.0001 -0.1441 0.0405 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0071 0.9575 0.0000 0.0009 -0.0970 -0.0001 -0.2715 -0.0003 -0.0005 51. (0.00016) RY*( 4) C 5 s( 23.43%)p 2.41( 56.57%)d 0.85( 20.00%) 0.0000 0.0306 0.4807 0.0475 -0.0026 0.0679 0.0000 0.0007 0.0283 -0.7486 0.0001 -0.0697 -0.0008 0.0033 0.4417 52. (0.00003) RY*( 5) C 5 s( 28.34%)p 0.21( 5.99%)d 2.32( 65.67%) 53. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 7.73%)d11.93( 92.27%) 54. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 7.71%)d11.97( 92.29%) 55. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 56. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 57. (0.00000) RY*(10) C 5 s( 87.22%)p 0.01( 1.31%)d 0.13( 11.48%) 58. (0.00058) RY*( 1) H 6 s( 95.28%)p 0.05( 4.72%) -0.0018 0.9761 0.0466 -0.0477 -0.2068 59. (0.00007) RY*( 2) H 6 s( 4.54%)p21.01( 95.46%) 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. (0.00058) RY*( 1) H 7 s( 95.28%)p 0.05( 4.72%) -0.0018 0.9761 0.0466 0.0481 -0.2067 63. (0.00007) RY*( 2) H 7 s( 4.54%)p21.01( 95.46%) 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0361 0.0002 -0.2145 67. (0.00007) RY*( 2) H 8 s( 4.55%)p20.95( 95.45%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.13%)p 0.59( 36.11%)d 0.05( 2.77%) 0.0000 -0.0233 0.7794 0.0566 0.0178 0.5803 0.0000 0.0002 -0.0046 -0.1549 0.0001 -0.0674 0.0000 0.1353 -0.0696 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0071 0.9576 0.0000 0.0001 -0.2832 -0.0001 -0.0531 0.0000 -0.0003 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 -0.0002 0.0057 0.0005 0.0019 0.2404 0.0000 0.0000 0.0069 0.9268 -0.0001 -0.2013 -0.0004 0.0027 0.2065 73. (0.00016) RY*( 4) C 9 s( 23.41%)p 2.42( 56.59%)d 0.85( 20.00%) 0.0000 0.0306 0.4805 0.0477 0.0276 -0.7285 0.0000 -0.0002 -0.0070 0.1854 0.0002 -0.1852 -0.0001 0.3637 -0.1828 74. (0.00003) RY*( 5) C 9 s( 28.39%)p 0.21( 5.98%)d 2.31( 65.63%) 75. (0.00001) RY*( 6) C 9 s( 0.63%)p 7.71( 4.82%)d99.99( 94.55%) 76. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 7.72%)d11.95( 92.28%) 77. (0.00000) RY*( 8) C 9 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 78. (0.00000) RY*( 9) C 9 s( 83.64%)p 0.02( 1.28%)d 0.18( 15.08%) 79. (0.00000) RY*(10) C 9 s( 2.92%)p 1.22( 3.58%)d31.99( 93.50%) 80. (0.00058) RY*( 1) H 10 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 -0.2174 0.0000 -0.0019 81. (0.00007) RY*( 2) H 10 s( 4.55%)p20.97( 95.45%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1973 0.0481 0.0787 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.90( 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 -0.1973 -0.0482 0.0786 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.90( 95.43%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.13%)p 0.59( 36.11%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0080 -0.2562 0.0150 0.4919 -0.0069 -0.2305 -0.1047 0.0469 -0.0868 -0.0663 -0.0503 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0002 0.0061 0.0005 -0.0063 -0.8407 -0.0033 -0.4579 -0.0002 -0.0240 0.1418 0.0041 0.0178 -0.2496 0.0162 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 -0.0002 0.0058 0.0005 -0.0015 -0.1924 0.0024 0.3067 0.0065 0.8863 0.0163 0.0459 -0.1442 0.0160 0.2446 95. (0.00016) RY*( 4) C 13 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 -0.0125 0.3306 0.0232 -0.6141 -0.0106 0.2805 -0.2782 0.1272 -0.2361 -0.1835 -0.1302 96. (0.00003) RY*( 5) C 13 s( 28.36%)p 0.21( 5.99%)d 2.32( 65.65%) 97. (0.00001) RY*( 6) C 13 s( 0.79%)p 9.75( 7.71%)d99.99( 91.50%) 98. (0.00000) RY*( 7) C 13 s( 0.01%)p 1.00( 0.61%)d99.99( 99.38%) 99. (0.00001) RY*( 8) C 13 s( 4.76%)p 0.66( 3.14%)d19.35( 92.10%) 100. (0.00000) RY*( 9) C 13 s( 79.31%)p 0.02( 1.21%)d 0.25( 19.48%) 101. (0.00001) RY*(10) C 13 s( 2.34%)p 2.30( 5.37%)d39.47( 92.29%) 102. (0.00059) RY*( 1) H 14 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0442 -0.1880 0.1001 103. (0.00006) RY*( 2) H 14 s( 3.45%)p27.98( 96.55%) 104. (0.00005) RY*( 3) H 14 s( 1.11%)p89.42( 98.89%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1271 -0.1399 0.1080 107. (0.00006) RY*( 2) H 15 s( 2.28%)p42.83( 97.72%) 108. (0.00006) RY*( 3) H 15 s( 2.28%)p42.88( 97.72%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00058) RY*( 1) H 16 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.1063 -0.1876 0.0272 111. (0.00005) RY*( 2) H 16 s( 1.20%)p82.35( 98.80%) 112. (0.00006) RY*( 3) H 16 s( 3.35%)p28.87( 96.65%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00545) RY*( 1) P 17 s( 0.00%)p 1.00( 2.62%)d37.11( 97.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1060 0.1225 0.0000 0.0002 0.0002 0.7528 0.0009 0.6380 0.0005 0.0002 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.1044 0.1200 0.0000 0.0000 0.0000 0.0000 0.0181 0.0212 -0.0007 0.4980 0.0008 -0.8520 0.0029 116. (0.00545) RY*( 3) P 17 s( 0.00%)p 1.00( 2.63%)d37.00( 97.37%) 0.0000 0.0000 0.0000 0.0015 0.0001 0.0000 0.0181 0.0206 0.0000 0.0002 0.0002 0.0000 -0.1044 -0.1211 0.0008 -0.1135 -0.0010 -0.0631 0.9782 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0008 0.8556 -0.0007 0.5006 0.1316 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 0.0001 0.0000 0.0000 0.0000 -0.6466 -0.0007 0.7628 0.0008 0.0013 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 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0001 0.0013 0.0000 0.0000 0.0000 0.0005 -0.0013 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) 0.0000 0.0000 -0.0001 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0117 -0.9924 0.0001 0.0244 0.0003 -0.0105 -0.1195 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 -0.0001 0.0008 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0581 -0.0001 0.1043 -0.0207 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0117 0.9925 0.0000 0.0000 0.0000 -0.0930 -0.0001 -0.0790 -0.0001 -0.0003 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.8395 -0.0077 -0.0005 -0.0185 0.2136 -0.0091 -0.0045 -0.0110 0.0029 0.0149 -0.0077 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0215 0.0028 -0.0038 125. (0.00439) 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 0.0773 -0.0101 -0.0009 -0.0185 -0.8627 -0.0061 0.0021 -0.0060 -0.0049 -0.0006 0.0191 ( 64.79%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0004 0.0028 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 0.0070 -0.0005 -0.3795 0.0110 0.7082 0.0166 -0.3236 0.0094 0.0131 -0.0099 0.0112 0.0041 0.0042 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0076 -0.0196 0.0065 127. (0.04343) BD*( 1) C 1 - P 17 ( 40.43%) 0.6359* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.3802 0.0070 -0.7051 0.0129 -0.3236 0.0060 -0.0181 -0.0083 -0.0154 0.0119 0.0084 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.3785 -0.0006 0.0000 0.7028 -0.0010 0.0000 0.3230 -0.0004 -0.0574 -0.0264 -0.0489 0.0378 0.0267 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 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 -0.3801 0.0031 0.7072 -0.0019 -0.3249 -0.0216 0.0152 -0.0032 0.0063 0.0094 0.0078 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0088 -0.0169 0.0111 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 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 -0.3801 0.0031 -0.7066 0.0019 -0.3263 -0.0216 -0.0152 -0.0033 -0.0063 0.0093 0.0078 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0088 0.0169 0.0111 130. (0.00438) BD*( 1) C 5 - H 8 ( 35.22%) 0.5935* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.8392 0.0002 -0.0002 0.0000 0.2145 0.0220 0.0000 -0.0026 0.0000 0.0185 -0.0090 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0203 0.0000 -0.0085 131. (0.04342) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.0784 -0.0014 0.0009 0.0000 -0.8605 0.0158 0.0000 -0.0045 0.0000 0.0002 0.0287 ( 59.56%) -0.7718* P 17 s( 24.99%)p 2.97( 74.16%)d 0.03( 0.85%) 0.0000 0.0001 0.4999 -0.0008 0.0000 0.0000 -0.0776 0.0001 0.0000 -0.0008 0.0000 0.0000 0.8577 -0.0013 0.0000 -0.0144 -0.0002 0.0006 0.0912 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.0798 0.0217 0.0009 0.0000 -0.8625 -0.0032 0.0000 0.0028 0.0000 0.0015 0.0205 ( 64.79%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0052 0.0000 0.0214 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3814 -0.0209 -0.7066 0.0019 -0.3249 0.0065 -0.0086 -0.0037 -0.0141 0.0109 0.0051 ( 64.79%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0124 0.0169 0.0069 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3814 -0.0209 0.7072 -0.0019 -0.3235 0.0065 0.0086 -0.0037 0.0140 0.0109 0.0052 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0124 -0.0169 0.0069 135. (0.04346) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.8374 0.0154 -0.0002 0.0000 0.2129 -0.0039 0.0000 -0.0120 0.0000 0.0236 -0.0119 ( 59.56%) -0.7718* P 17 s( 25.01%)p 2.96( 74.14%)d 0.03( 0.85%) 0.0000 0.0001 0.5001 -0.0009 0.0000 0.0000 0.8343 -0.0012 0.0000 0.0002 0.0000 0.0000 -0.2127 0.0003 0.0000 -0.0383 0.0000 0.0751 -0.0377 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.8395 -0.0077 -0.0001 0.0185 0.2135 -0.0090 0.0046 -0.0110 -0.0029 0.0149 -0.0077 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0215 -0.0027 -0.0038 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3793 0.0110 -0.7076 -0.0166 -0.3251 0.0093 -0.0131 -0.0100 -0.0112 0.0041 0.0042 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0076 0.0196 0.0065 138. (0.00439) BD*( 1) C 13 - H 16 ( 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 0.0774 -0.0101 0.0027 0.0185 -0.8627 -0.0061 -0.0021 -0.0060 0.0048 -0.0005 0.0191 ( 64.79%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0004 -0.0028 0.0218 139. (0.04343) BD*( 1) C 13 - P 17 ( 40.43%) 0.6359* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.3803 0.0070 0.7057 -0.0130 -0.3222 0.0059 0.0181 -0.0083 0.0153 0.0119 0.0085 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.3785 -0.0006 0.0000 -0.7034 0.0010 0.0000 0.3216 -0.0004 0.0574 -0.0263 0.0488 0.0379 0.0268 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 75.9 180.4 76.4 181.3 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 175.1 355.3 175.4 343.9 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 68.3 297.8 68.9 297.0 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 67.6 298.2 66.6 298.1 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 67.5 61.8 66.5 61.9 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 75.3 180.0 74.3 180.0 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 174.3 0.6 173.3 0.5 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 68.1 61.3 68.6 60.3 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 68.2 298.7 68.7 299.7 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 75.9 179.7 76.4 178.8 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 68.2 62.1 68.8 63.0 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 175.1 6.0 175.4 17.5 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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.87 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 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.87 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.87 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.87 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.87 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 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /122. RY*( 9) P 17 0.81 10.49 0.082 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 /120. RY*( 7) P 17 1.20 10.49 0.100 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 /121. RY*( 8) P 17 1.14 10.49 0.097 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 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98384 -0.69143 135(v) 2. BD ( 1) C 1 - H 3 1.98387 -0.69145 131(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69145 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78603 135(g),139(g),131(g),137(v) 129(v),133(v) 5. BD ( 1) C 5 - H 6 1.98389 -0.69141 139(v) 6. BD ( 1) C 5 - H 7 1.98389 -0.69141 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69141 135(v) 8. BD ( 1) C 5 - P 17 1.98029 -0.78585 135(g),127(g),139(g),125(v) 138(v),132(v) 9. BD ( 1) C 9 - H 10 1.98387 -0.69146 131(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69146 127(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69146 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78611 127(g),139(g),131(g),124(v) 136(v),130(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69143 135(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69145 127(v) 15. BD ( 1) C 13 - H 16 1.98388 -0.69145 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78603 135(g),127(g),131(g),126(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25529 122(v),40(v),36(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25529 120(v),58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25531 121(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25529 122(v),110(v),102(v),106(v) 21. CR ( 1) P 17 2.00000 -76.49198 22. CR ( 2) P 17 1.99865 -7.46614 135(g),131(g),127(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96024 24. CR ( 4) P 17 1.99983 -4.96024 25. CR ( 5) P 17 1.99983 -4.96024 26. RY*( 1) C 1 0.00114 0.96539 27. RY*( 2) C 1 0.00094 0.65348 28. RY*( 3) C 1 0.00094 0.65409 29. RY*( 4) C 1 0.00016 0.83872 30. RY*( 5) C 1 0.00003 2.13107 31. RY*( 6) C 1 0.00001 1.99264 32. RY*( 7) C 1 0.00000 1.95658 33. RY*( 8) C 1 0.00001 1.88307 34. RY*( 9) C 1 0.00000 3.53263 35. RY*( 10) C 1 0.00001 2.19556 36. RY*( 1) H 2 0.00059 0.56845 37. RY*( 2) H 2 0.00006 2.08179 38. RY*( 3) H 2 0.00005 2.12145 39. RY*( 4) H 2 0.00000 2.81559 40. RY*( 1) H 3 0.00058 0.56820 41. RY*( 2) H 3 0.00005 2.11990 42. RY*( 3) H 3 0.00006 2.08346 43. RY*( 4) H 3 0.00000 2.81561 44. RY*( 1) H 4 0.00059 0.56844 45. RY*( 2) H 4 0.00006 2.10139 46. RY*( 3) H 4 0.00006 2.10182 47. RY*( 4) H 4 0.00000 2.81563 48. RY*( 1) C 5 0.00114 0.96536 49. RY*( 2) C 5 0.00094 0.65329 50. RY*( 3) C 5 0.00094 0.65388 51. RY*( 4) C 5 0.00016 0.83881 52. RY*( 5) C 5 0.00003 2.13074 53. RY*( 6) C 5 0.00001 1.87830 54. RY*( 7) C 5 0.00001 1.87816 55. RY*( 8) C 5 0.00000 2.05681 56. RY*( 9) C 5 0.00000 2.05756 57. RY*( 10) C 5 0.00000 3.69041 58. RY*( 1) H 6 0.00058 0.56818 59. RY*( 2) H 6 0.00007 2.06306 60. RY*( 3) H 6 0.00005 2.14038 61. RY*( 4) H 6 0.00000 2.81553 62. RY*( 1) H 7 0.00058 0.56819 63. RY*( 2) H 7 0.00007 2.06306 64. RY*( 3) H 7 0.00005 2.14038 65. RY*( 4) H 7 0.00000 2.81553 66. RY*( 1) H 8 0.00059 0.56840 67. RY*( 2) H 8 0.00007 2.06303 68. RY*( 3) H 8 0.00005 2.14038 69. RY*( 4) H 8 0.00000 2.81570 70. RY*( 1) C 9 0.00114 0.96541 71. RY*( 2) C 9 0.00094 0.65343 72. RY*( 3) C 9 0.00094 0.65390 73. RY*( 4) C 9 0.00016 0.83870 74. RY*( 5) C 9 0.00003 2.13155 75. RY*( 6) C 9 0.00001 1.75423 76. RY*( 7) C 9 0.00001 1.87809 77. RY*( 8) C 9 0.00000 2.05721 78. RY*( 9) C 9 0.00000 3.62347 79. RY*( 10) C 9 0.00000 2.24686 80. RY*( 1) H 10 0.00058 0.56827 81. RY*( 2) H 10 0.00007 2.06286 82. RY*( 3) H 10 0.00005 2.14038 83. RY*( 4) H 10 0.00000 2.81557 84. RY*( 1) H 11 0.00059 0.56853 85. RY*( 2) H 11 0.00007 2.06275 86. RY*( 3) H 11 0.00005 2.14029 87. RY*( 4) H 11 0.00000 2.81558 88. RY*( 1) H 12 0.00059 0.56854 89. RY*( 2) H 12 0.00007 2.06275 90. RY*( 3) H 12 0.00005 2.14029 91. RY*( 4) H 12 0.00000 2.81558 92. RY*( 1) C 13 0.00114 0.96539 93. RY*( 2) C 13 0.00094 0.65348 94. RY*( 3) C 13 0.00094 0.65408 95. RY*( 4) C 13 0.00016 0.83872 96. RY*( 5) C 13 0.00003 2.13107 97. RY*( 6) C 13 0.00001 1.99222 98. RY*( 7) C 13 0.00000 1.95646 99. RY*( 8) C 13 0.00001 1.88300 100. RY*( 9) C 13 0.00000 3.53310 101. RY*( 10) C 13 0.00001 2.19570 102. RY*( 1) H 14 0.00059 0.56844 103. RY*( 2) H 14 0.00006 2.08166 104. RY*( 3) H 14 0.00005 2.12159 105. RY*( 4) H 14 0.00000 2.81559 106. RY*( 1) H 15 0.00059 0.56845 107. RY*( 2) H 15 0.00006 2.10140 108. RY*( 3) H 15 0.00006 2.10181 109. RY*( 4) H 15 0.00000 2.81563 110. RY*( 1) H 16 0.00058 0.56820 111. RY*( 2) H 16 0.00005 2.11989 112. RY*( 3) H 16 0.00006 2.08347 113. RY*( 4) H 16 0.00000 2.81561 114. RY*( 1) P 17 0.00545 0.85478 115. RY*( 2) P 17 0.00546 0.85476 116. RY*( 3) P 17 0.00545 0.85473 117. RY*( 4) P 17 0.00448 0.65120 118. RY*( 5) P 17 0.00448 0.65118 119. RY*( 6) P 17 0.00204 0.50087 120. RY*( 7) P 17 0.00048 0.22980 121. RY*( 8) P 17 0.00048 0.23002 122. RY*( 9) P 17 0.00048 0.22998 123. RY*( 10) P 17 0.00000 3.25230 124. BD*( 1) C 1 - H 2 0.00439 0.27750 125. BD*( 1) C 1 - H 3 0.00439 0.27765 126. BD*( 1) C 1 - H 4 0.00439 0.27760 127. BD*( 1) C 1 - P 17 0.04343 0.03210 128. BD*( 1) C 5 - H 6 0.00439 0.27758 129. BD*( 1) C 5 - H 7 0.00439 0.27758 130. BD*( 1) C 5 - H 8 0.00438 0.27762 131. BD*( 1) C 5 - P 17 0.04342 0.03195 132. BD*( 1) C 9 - H 10 0.00439 0.27762 133. BD*( 1) C 9 - H 11 0.00439 0.27755 134. BD*( 1) C 9 - H 12 0.00439 0.27755 135. BD*( 1) C 9 - P 17 0.04346 0.03211 136. BD*( 1) C 13 - H 14 0.00439 0.27750 137. BD*( 1) C 13 - H 15 0.00439 0.27760 138. BD*( 1) C 13 - H 16 0.00439 0.27765 139. BD*( 1) C 13 - P 17 0.04343 0.03210 ------------------------------- Total Lewis 49.72332 ( 99.4466%) Valence non-Lewis 0.22641 ( 0.4528%) Rydberg non-Lewis 0.05027 ( 0.1005%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-7-36-2\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\27-Fe b-2013\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Phosph onium MO Analysis\\1,1\C,0,-0.047835,1.47725811,1.48320711\H,0,1.04549 108,1.48147811,1.48984311\H,0,-0.40761603,2.50965419,1.49193411\H,0,-0 .40738203,0.96725707,2.38096618\C,0,-0.048371,-1.09142109,0.000002\H,0 ,-0.40817803,-1.61458512,0.89012007\H,0,-0.40818503,-1.61458912,-0.890 11107\H,0,1.04490708,-1.09955008,-0.000002\C,0,-2.47097419,0.62091405, -0.000002\H,0,-2.84457421,1.64842913,0.000002\H,0,-2.84335322,0.106819 01,-0.89017607\H,0,-2.84335522,0.10681101,0.89016807\C,0,-0.047832,1.4 7725711,-1.48320711\H,0,1.04549308,1.48164011,-1.48974812\H,0,-0.40722 303,0.96714407,-2.38096618\H,0,-0.40776803,2.50959719,-1.49203011\P,0, -0.65435605,0.62143905,0.\\Version=EM64L-G09RevC.01\State=1-A\HF=-500. 8269937\RMSD=2.302e-09\Dipole=-0.000426,0.0003977,0.0000005\Quadrupole =0.002707,-0.0015789,-0.0011281,0.0019894,-0.0000012,0.0000012\PG=C01 [X(C4H12P1)]\\@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 1 minutes 31.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 27 15:59:16 2013.