Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5452. 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 15-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\djk111\Desktop\3rdyearlab\djjk_PCH3_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------- # 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=1,40=1/1,7; 99/5=1,9=1/99; -------------- [P(CH3)4]+ MOs -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.4045 -0.53401 0.00002 H 1.04466 -1.05719 -0.89008 H 2.49777 -0.54216 0. H 1.0447 -1.05716 0.89015 C -1.01808 1.17836 -0.00002 H -1.39047 0.66424 0.89014 H -1.39167 2.20588 0. H -1.39046 0.66429 -0.89021 C 1.40506 2.03467 1.48321 H 2.49838 2.03743 1.49069 H 1.04666 3.06756 1.49109 H 1.04413 1.52565 2.38097 C 1.40509 2.03465 -1.48321 H 2.49841 2.03902 -1.48975 H 1.04569 1.52455 -2.38097 H 1.04517 3.067 -1.49203 P 0.79854 1.17886 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404495 -0.534014 0.000019 2 1 0 1.044657 -1.057192 -0.890079 3 1 0 2.497773 -0.542160 -0.000002 4 1 0 1.044696 -1.057161 0.890151 5 6 0 -1.018079 1.178360 -0.000020 6 1 0 -1.390471 0.664244 0.890137 7 1 0 -1.391670 2.205878 0.000000 8 1 0 -1.390457 0.664287 -0.890209 9 6 0 1.405060 2.034673 1.483209 10 1 0 2.498385 2.037428 1.490692 11 1 0 1.046663 3.067556 1.491090 12 1 0 1.044134 1.525647 2.380969 13 6 0 1.405088 2.034655 -1.483208 14 1 0 2.498414 2.039016 -1.489754 15 1 0 1.045687 1.524547 -2.380965 16 1 0 1.045174 3.067002 -1.492030 17 15 0 0.798540 1.178856 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093377 0.000000 3 H 1.093308 1.780180 0.000000 4 H 1.093377 1.780230 1.780178 0.000000 5 C 2.966664 3.169350 3.914257 3.169385 0.000000 6 H 3.168591 3.473090 4.167277 2.982159 1.093330 7 H 3.914786 4.168400 4.762298 4.168414 1.093327 8 H 3.168626 2.982159 4.167291 3.473188 1.093331 9 C 2.966143 3.914334 3.167649 3.168757 2.967296 10 H 3.167178 4.166301 2.979336 3.471361 3.914810 11 H 3.914415 4.762721 4.166428 4.168264 3.171062 12 H 3.168752 4.167830 3.472451 2.982187 3.168981 13 C 2.966146 3.168790 3.167622 3.914338 2.967293 14 H 3.168054 3.472682 2.980239 4.166960 3.914813 15 H 3.167887 2.981295 3.471140 4.167184 3.169838 16 H 3.914415 4.167892 4.166802 4.762721 3.170186 17 P 1.816895 2.419240 2.418530 2.419243 1.816619 6 7 8 9 10 6 H 0.000000 7 H 1.780164 0.000000 8 H 1.780346 1.780162 0.000000 9 C 3.169354 3.170319 3.914841 0.000000 10 H 4.167673 4.169300 4.762068 1.093353 0.000000 11 H 3.475151 2.985181 4.169633 1.093325 1.780073 12 H 2.981928 3.473452 4.167707 1.093320 1.780269 13 C 3.914836 3.170344 3.169326 2.966416 3.168499 14 H 4.762069 4.168928 4.168051 3.167640 2.980446 15 H 4.168344 3.474754 2.982817 3.914233 4.166906 16 H 4.168973 2.984275 3.473834 3.169743 3.473971 17 P 2.418457 2.419048 2.418462 1.816645 2.418426 11 12 13 14 15 11 H 0.000000 12 H 1.780274 0.000000 13 C 3.168880 3.914235 0.000000 14 H 3.471441 4.166650 1.093354 0.000000 15 H 4.168176 4.761935 1.093320 1.780268 0.000000 16 H 2.983121 4.168441 1.093324 1.780076 1.780273 17 P 2.419112 2.418593 1.816645 2.418432 2.418590 16 17 16 H 0.000000 17 P 2.419107 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 -0.163509 -0.009349 1.809006 2 1 0 0.316045 0.877656 2.231764 3 1 0 -1.220867 -0.008913 2.087064 4 1 0 0.312812 -0.902546 2.222275 5 6 0 1.760789 -0.000745 -0.448890 6 1 0 2.247080 -0.893922 -0.047484 7 1 0 1.868885 0.004829 -1.536846 8 1 0 2.250244 0.886396 -0.038053 9 6 0 -0.801457 -1.478139 -0.687728 10 1 0 -1.861568 -1.485147 -0.420261 11 1 0 -0.709424 -1.480390 -1.777170 12 1 0 -0.327548 -2.378886 -0.288462 13 6 0 -0.796169 1.488231 -0.671925 14 1 0 -1.856652 1.495261 -0.405939 15 1 0 -0.320254 2.382968 -0.261683 16 1 0 -0.702503 1.502680 -1.761134 17 15 0 0.000388 0.000002 -0.000457 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088051 3.3075691 3.3071142 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 262.6381775331 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826993640 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 -- -0.57871 -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 0.56972 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 0.71609 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 1.30710 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 -0.02870 -0.01018 -0.13904 0.98268 2 2S 0.00007 -0.00133 -0.00050 -0.00683 0.04972 3 2PX 0.00001 -0.00005 0.00000 0.00002 0.00004 4 2PY 0.00000 0.00000 0.00005 0.00000 0.00000 5 2PZ -0.00009 0.00002 0.00001 0.00009 -0.00041 6 3S 0.00068 -0.00037 0.00005 0.00094 -0.01651 7 3PX -0.00001 0.00011 -0.00002 -0.00019 -0.00021 8 3PY 0.00000 0.00000 -0.00021 0.00001 -0.00001 9 3PZ 0.00007 0.00075 0.00009 0.00097 0.00221 10 4XX 0.00002 0.00027 0.00009 0.00128 -0.00880 11 4YY 0.00002 0.00028 0.00009 0.00127 -0.00880 12 4ZZ -0.00018 0.00022 0.00009 0.00121 -0.00920 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00002 0.00005 0.00000 -0.00002 0.00004 15 4YZ 0.00000 0.00000 -0.00005 0.00001 0.00000 16 2 H 1S -0.00007 0.00005 -0.00002 0.00006 -0.00009 17 2S -0.00033 -0.00058 0.00049 -0.00058 0.00177 18 3PX 0.00001 -0.00002 -0.00002 0.00001 0.00011 19 3PY 0.00002 0.00003 -0.00001 -0.00002 0.00020 20 3PZ 0.00003 0.00004 -0.00007 0.00000 0.00005 21 3 H 1S -0.00007 0.00001 0.00001 0.00008 -0.00009 22 2S -0.00033 0.00020 -0.00008 -0.00101 0.00172 23 3PX -0.00003 0.00002 0.00000 -0.00001 -0.00023 24 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 25 3PZ 0.00003 -0.00005 0.00000 0.00006 0.00002 26 4 H 1S -0.00007 0.00005 0.00003 0.00005 -0.00009 27 2S -0.00033 -0.00058 -0.00057 -0.00049 0.00177 28 3PX 0.00001 -0.00002 0.00002 0.00000 0.00011 29 3PY -0.00002 -0.00003 -0.00001 0.00003 -0.00020 30 3PZ 0.00003 0.00004 0.00007 -0.00001 0.00004 31 5 C 1S 0.00000 0.99041 0.00577 0.05977 0.03748 32 2S 0.00007 0.05006 0.00031 0.00319 0.00206 33 2PX -0.00009 -0.00041 0.00000 0.00001 0.00000 34 2PY 0.00000 0.00000 0.00005 0.00000 0.00000 35 2PZ 0.00002 0.00010 0.00000 0.00003 -0.00004 36 3S 0.00069 -0.01631 -0.00020 -0.00216 -0.00173 37 3PX 0.00007 0.00187 0.00010 0.00114 0.00112 38 3PY 0.00000 0.00000 -0.00020 0.00002 0.00000 39 3PZ -0.00002 -0.00047 -0.00004 -0.00043 -0.00013 40 4XX -0.00017 -0.00923 -0.00006 -0.00064 -0.00040 41 4YY 0.00002 -0.00887 -0.00005 -0.00051 -0.00031 42 4ZZ 0.00001 -0.00890 -0.00005 -0.00050 -0.00034 43 4XY 0.00000 0.00000 -0.00005 0.00000 0.00000 44 4XZ 0.00006 0.00011 0.00000 0.00000 0.00006 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 46 6 H 1S -0.00007 -0.00010 0.00003 0.00002 0.00005 47 2S -0.00033 0.00187 -0.00053 -0.00001 -0.00051 48 3PX 0.00003 0.00006 0.00007 -0.00001 0.00004 49 3PY -0.00002 -0.00020 -0.00001 -0.00001 -0.00004 50 3PZ 0.00001 0.00010 0.00001 0.00003 -0.00001 51 7 H 1S -0.00007 -0.00010 0.00001 0.00006 0.00001 52 2S -0.00033 0.00188 -0.00006 -0.00068 0.00016 53 3PX 0.00002 -0.00003 0.00000 0.00006 -0.00004 54 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 55 3PZ -0.00003 -0.00023 -0.00001 -0.00006 0.00000 56 8 H 1S -0.00007 -0.00010 -0.00003 0.00003 0.00005 57 2S -0.00033 0.00187 0.00052 -0.00010 -0.00051 58 3PX 0.00003 0.00006 -0.00007 0.00001 0.00004 59 3PY 0.00002 0.00020 -0.00001 0.00001 0.00004 60 3PZ 0.00001 0.00010 -0.00001 0.00003 -0.00001 61 9 C 1S 0.00000 -0.04610 0.75915 0.63111 0.09585 62 2S 0.00007 -0.00221 0.03830 0.03200 0.00500 63 2PX 0.00004 -0.00005 0.00013 0.00013 0.00002 64 2PY 0.00007 -0.00002 0.00029 0.00019 0.00003 65 2PZ 0.00003 0.00000 0.00011 0.00012 -0.00003 66 3S 0.00069 -0.00010 -0.01198 -0.01110 -0.00265 67 3PX -0.00003 -0.00017 -0.00037 -0.00090 -0.00057 68 3PY -0.00006 -0.00063 -0.00087 -0.00146 -0.00100 69 3PZ -0.00003 -0.00034 -0.00032 -0.00081 -0.00030 70 4XX -0.00002 0.00039 -0.00687 -0.00568 -0.00085 71 4YY -0.00011 0.00041 -0.00695 -0.00587 -0.00091 72 4ZZ -0.00001 0.00044 -0.00686 -0.00567 -0.00088 73 4XY -0.00009 -0.00005 -0.00011 -0.00012 -0.00004 74 4XZ -0.00004 -0.00002 -0.00006 -0.00004 -0.00004 75 4YZ -0.00007 0.00000 -0.00009 -0.00010 -0.00007 76 10 H 1S -0.00007 0.00001 -0.00011 -0.00003 0.00004 77 2S -0.00033 0.00016 0.00177 0.00084 -0.00041 78 3PX -0.00004 0.00004 -0.00014 -0.00016 -0.00007 79 3PY -0.00001 0.00004 0.00006 0.00000 -0.00002 80 3PZ 0.00000 0.00001 0.00005 0.00006 -0.00002 81 11 H 1S -0.00007 0.00005 -0.00011 -0.00003 0.00001 82 2S -0.00033 -0.00061 0.00176 0.00069 0.00030 83 3PX -0.00001 -0.00004 0.00003 0.00003 0.00002 84 3PY -0.00001 -0.00002 0.00006 -0.00001 0.00004 85 3PZ -0.00004 -0.00003 -0.00015 -0.00018 0.00000 86 12 H 1S -0.00007 0.00005 -0.00008 -0.00006 0.00004 87 2S -0.00033 -0.00062 0.00128 0.00137 -0.00037 88 3PX 0.00000 -0.00003 0.00009 0.00009 0.00002 89 3PY -0.00004 -0.00004 -0.00015 -0.00006 -0.00006 90 3PZ 0.00000 0.00001 0.00007 0.00008 -0.00001 91 13 C 1S 0.00000 -0.04531 -0.63987 0.75149 0.09841 92 2S 0.00007 -0.00217 -0.03225 0.03808 0.00513 93 2PX 0.00004 -0.00005 -0.00010 0.00015 0.00002 94 2PY -0.00007 0.00002 0.00025 -0.00024 -0.00003 95 2PZ 0.00003 0.00000 -0.00009 0.00013 -0.00003 96 3S 0.00069 -0.00011 0.00990 -0.01298 -0.00269 97 3PX -0.00003 -0.00016 0.00020 -0.00094 -0.00057 98 3PY 0.00006 0.00063 -0.00060 0.00160 0.00101 99 3PZ -0.00003 -0.00033 0.00017 -0.00083 -0.00030 100 4XX -0.00002 0.00038 0.00580 -0.00677 -0.00087 101 4YY -0.00011 0.00041 0.00585 -0.00697 -0.00093 102 4ZZ 0.00000 0.00043 0.00578 -0.00675 -0.00090 103 4XY 0.00009 0.00005 -0.00009 0.00014 0.00004 104 4XZ -0.00004 -0.00002 0.00005 -0.00005 -0.00004 105 4YZ 0.00007 0.00000 -0.00007 0.00011 0.00007 106 14 H 1S -0.00007 0.00001 0.00010 -0.00005 0.00004 107 2S -0.00033 0.00016 -0.00160 0.00114 -0.00041 108 3PX -0.00004 0.00004 0.00011 -0.00018 -0.00007 109 3PY 0.00001 -0.00004 0.00006 -0.00001 0.00002 110 3PZ 0.00000 0.00001 -0.00004 0.00007 -0.00002 111 15 H 1S -0.00007 0.00005 0.00007 -0.00007 0.00004 112 2S -0.00033 -0.00062 -0.00103 0.00157 -0.00036 113 3PX 0.00000 -0.00003 -0.00007 0.00010 0.00002 114 3PY 0.00004 0.00004 -0.00014 0.00009 0.00006 115 3PZ 0.00000 0.00001 -0.00006 0.00010 -0.00001 116 16 H 1S -0.00007 0.00005 0.00010 -0.00004 0.00001 117 2S -0.00033 -0.00061 -0.00161 0.00098 0.00031 118 3PX -0.00001 -0.00004 -0.00002 0.00003 0.00002 119 3PY 0.00002 0.00002 0.00006 0.00001 -0.00004 120 3PZ -0.00004 -0.00003 0.00012 -0.00020 0.00000 121 17 P 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-0.00011 -0.00002 0.00002 0.00004 132 4PY 0.00051 -0.00009 0.00001 0.00004 0.00001 133 4PZ 0.00007 0.00015 0.00004 0.00001 0.00000 134 5XX -0.00008 -0.00003 0.00000 0.00000 -0.00001 135 5YY 0.00020 -0.00013 -0.00001 0.00009 -0.00001 136 5ZZ -0.00007 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 -0.00551 0.00003 0.00008 0.00001 128 3PY -0.00070 -0.00448 0.00003 0.00005 0.00001 129 3PZ -0.00008 -0.00041 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 -0.00317 -0.00508 -0.00005 0.00001 0.00001 133 4PZ -0.00072 -0.00112 -0.00002 0.00001 0.00002 134 5XX 0.00016 0.00166 0.00000 0.00000 0.00000 135 5YY -0.00006 -0.00087 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 -0.00116 -0.00987 0.00002 0.00018 0.00001 129 3PZ -0.00005 -0.00021 0.00000 0.00001 0.00000 130 4S -0.00215 -0.00431 0.00001 -0.00003 0.00001 131 4PX -0.00083 -0.00128 0.00000 -0.00002 0.00000 132 4PY 0.00142 0.00152 0.00002 0.00008 0.00001 133 4PZ -0.00058 -0.00089 0.00000 -0.00001 0.00001 134 5XX -0.00001 -0.00029 0.00000 0.00000 0.00000 135 5YY 0.00026 0.00149 0.00000 0.00002 0.00000 136 5ZZ -0.00001 -0.00024 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 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00389 0.00001 0.00003 0.00000 127 3PX -0.00018 -0.00104 0.00000 0.00002 0.00000 128 3PY -0.00071 -0.00451 0.00002 0.00005 0.00002 129 3PZ -0.00041 -0.00484 0.00002 0.00007 0.00002 130 4S -0.00215 -0.00431 0.00001 0.00003 -0.00005 131 4PX -0.00101 -0.00159 0.00001 0.00002 -0.00002 132 4PY -0.00314 -0.00504 0.00002 0.00001 -0.00006 133 4PZ 0.00415 0.00597 0.00001 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 0.00014 0.00162 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 0.00029 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 0.00969 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68068 3 2PX 0.73769 4 2PY 0.73835 5 2PZ 0.65836 6 3S 0.69104 7 3PX 0.37145 8 3PY 0.37234 9 3PZ 0.28076 10 4XX -0.00793 11 4YY -0.00843 12 4ZZ -0.00479 13 4XY 0.00511 14 4XZ 0.00179 15 4YZ 0.00276 16 2 H 1S 0.51534 17 2S 0.27865 18 3PX 0.00328 19 3PY 0.00587 20 3PZ 0.00367 21 3 H 1S 0.51538 22 2S 0.27862 23 3PX 0.00745 24 3PY 0.00224 25 3PZ 0.00313 26 4 H 1S 0.51534 27 2S 0.27865 28 3PX 0.00327 29 3PY 0.00593 30 3PZ 0.00363 31 5 C 1S 1.99197 32 2S 0.68069 33 2PX 0.66263 34 2PY 0.73838 35 2PZ 0.73353 36 3S 0.69097 37 3PX 0.28560 38 3PY 0.37221 39 3PZ 0.36665 40 4XX -0.00552 41 4YY -0.00842 42 4ZZ -0.00736 43 4XY 0.00384 44 4XZ 0.00195 45 4YZ 0.00403 46 6 H 1S 0.51535 47 2S 0.27858 48 3PX 0.00394 49 3PY 0.00592 50 3PZ 0.00296 51 7 H 1S 0.51534 52 2S 0.27857 53 3PX 0.00272 54 3PY 0.00224 55 3PZ 0.00787 56 8 H 1S 0.51535 57 2S 0.27858 58 3PX 0.00396 59 3PY 0.00587 60 3PZ 0.00299 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.72261 64 2PY 0.68501 65 2PZ 0.72690 66 3S 0.69096 67 3PX 0.35424 68 3PY 0.31113 69 3PZ 0.35909 70 4XX -0.00769 71 4YY -0.00703 72 4ZZ -0.00724 73 4XY 0.00440 74 4XZ 0.00276 75 4YZ 0.00332 76 10 H 1S 0.51535 77 2S 0.27861 78 3PX 0.00774 79 3PY 0.00251 80 3PZ 0.00257 81 11 H 1S 0.51534 82 2S 0.27859 83 3PX 0.00233 84 3PY 0.00250 85 3PZ 0.00799 86 12 H 1S 0.51536 87 2S 0.27860 88 3PX 0.00325 89 3PY 0.00662 90 3PZ 0.00295 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.72282 94 2PY 0.68428 95 2PZ 0.72742 96 3S 0.69096 97 3PX 0.35448 98 3PY 0.31029 99 3PZ 0.35969 100 4XX -0.00768 101 4YY -0.00700 102 4ZZ -0.00725 103 4XY 0.00438 104 4XZ 0.00277 105 4YZ 0.00331 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 0.00326 114 3PY 0.00658 115 3PZ 0.00299 116 16 H 1S 0.51535 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 0.03115 139 5YZ 0.03660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135908 0.377500 0.377483 0.377502 -0.032238 -0.001794 2 H 0.377500 0.484098 -0.016380 -0.016377 -0.001786 -0.000137 3 H 0.377483 -0.016380 0.484144 -0.016379 0.001666 0.000006 4 H 0.377502 -0.016377 -0.016379 0.484096 -0.001786 0.000784 5 C -0.032238 -0.001786 0.001666 -0.001786 5.135788 0.377507 6 H -0.001794 -0.000137 0.000006 0.000784 0.377507 0.484049 7 H 0.001664 0.000005 -0.000029 0.000005 0.377505 -0.016376 8 H -0.001794 0.000784 0.000006 -0.000137 0.377508 -0.016362 9 C -0.032258 0.001666 -0.001799 -0.001787 -0.032188 -0.001794 10 H -0.001804 0.000006 0.000788 -0.000137 0.001665 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001780 -0.000137 12 H -0.001788 0.000006 -0.000137 0.000785 -0.001794 0.000784 13 C -0.032257 -0.001789 -0.001797 0.001665 -0.032187 0.001664 14 H -0.001798 -0.000137 0.000786 0.000006 0.001665 -0.000029 15 H -0.001793 0.000786 -0.000138 0.000006 -0.001789 0.000005 16 H 0.001666 0.000006 0.000006 -0.000029 -0.001786 0.000006 17 P 0.345283 -0.021413 -0.021404 -0.021416 0.345193 -0.021419 7 8 9 10 11 12 1 C 0.001664 -0.001794 -0.032258 -0.001804 0.001666 -0.001788 2 H 0.000005 0.000784 0.001666 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001799 0.000788 0.000006 -0.000137 4 H 0.000005 -0.000137 -0.001787 -0.000137 0.000006 0.000785 5 C 0.377505 0.377508 -0.032188 0.001665 -0.001780 -0.001794 6 H -0.016376 -0.016362 -0.001794 0.000006 -0.000137 0.000784 7 H 0.484019 -0.016377 -0.001784 0.000006 0.000779 -0.000137 8 H -0.016377 0.484049 0.001664 -0.000029 0.000005 0.000006 9 C -0.001784 0.001664 5.135800 0.377472 0.377526 0.377507 10 H 0.000006 -0.000029 0.377472 0.484107 -0.016386 -0.016371 11 H 0.000779 0.000005 0.377526 -0.016386 0.484026 -0.016359 12 H -0.000137 0.000006 0.377507 -0.016371 -0.016359 0.484077 13 C -0.001785 -0.001792 -0.032248 -0.001797 -0.001786 0.001667 14 H 0.000006 0.000006 -0.001801 0.000785 -0.000138 0.000006 15 H -0.000137 0.000782 0.001667 0.000006 0.000006 -0.000029 16 H 0.000781 -0.000137 -0.001782 -0.000137 0.000784 0.000006 17 P -0.021406 -0.021420 0.345260 -0.021387 -0.021435 -0.021438 13 14 15 16 17 1 C -0.032257 -0.001798 -0.001793 0.001666 0.345283 2 H -0.001789 -0.000137 0.000786 0.000006 -0.021413 3 H -0.001797 0.000786 -0.000138 0.000006 -0.021404 4 H 0.001665 0.000006 0.000006 -0.000029 -0.021416 5 C -0.032187 0.001665 -0.001789 -0.001786 0.345193 6 H 0.001664 -0.000029 0.000005 0.000006 -0.021419 7 H -0.001785 0.000006 -0.000137 0.000781 -0.021406 8 H -0.001792 0.000006 0.000782 -0.000137 -0.021420 9 C -0.032248 -0.001801 0.001667 -0.001782 0.345260 10 H -0.001797 0.000785 0.000006 -0.000137 -0.021387 11 H -0.001786 -0.000138 0.000006 0.000784 -0.021435 12 H 0.001667 0.000006 -0.000029 0.000006 -0.021438 13 C 5.135806 0.377473 0.377508 0.377525 0.345255 14 H 0.377473 0.484105 -0.016371 -0.016385 -0.021387 15 H 0.377508 -0.016371 0.484078 -0.016360 -0.021439 16 H 0.377525 -0.016385 -0.016360 0.484027 -0.021433 17 P 0.345255 -0.021387 -0.021439 -0.021433 13.150087 Mulliken charges: 1 1 C -0.511150 2 H 0.193193 3 H 0.193173 4 H 0.193195 5 C -0.511160 6 H 0.193238 7 H 0.193262 8 H 0.193240 9 C -0.511121 10 H 0.193209 11 H 0.193247 12 H 0.193213 13 C -0.511125 14 H 0.193211 15 H 0.193212 16 H 0.193245 17 P 0.725919 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068410 5 C 0.068580 9 C 0.068549 13 C 0.068543 17 P 0.725919 Electronic spatial extent (au): = 603.2964 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= 1.9241 YYY= 0.0287 ZZZ= 2.2384 XYY= -1.5170 XXY= -0.0057 XXZ= -0.9628 XZZ= -0.3965 YZZ= -0.0230 YYZ= -1.2922 XYZ= -0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.3952 YYYY= -235.0565 ZZZZ= -231.3141 XXXY= 0.0167 XXXZ= -4.3333 YYYX= -0.0936 YYYZ= 0.0217 ZZZX= -1.5057 ZZZY= -0.0672 XXYY= -79.4125 XXZZ= -83.0664 YYZZ= -81.2435 XXYZ= 0.0453 YYXZ= 5.8502 ZZXY= 0.0769 N-N= 2.626381775331D+02 E-N=-1.693491995963D+03 KE= 4.978516417617D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342914 106.043712 2 O -10.376159 15.881803 3 O -10.376135 15.881652 4 O -10.376132 15.881998 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 -0.992630 1.499271 11 O -0.890853 1.374033 12 O -0.890806 1.374073 13 O -0.890747 1.374024 14 O -0.733030 1.627686 15 O -0.633706 1.029705 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 1.381220 24 O -0.539266 1.381301 25 O -0.539238 1.381269 26 V -0.110203 1.504620 27 V -0.110129 1.504370 28 V -0.110007 1.504077 29 V -0.101486 0.893356 30 V -0.051201 2.726099 31 V -0.041304 0.829231 32 V -0.041278 0.829270 33 V -0.038246 0.863318 34 V -0.038190 0.863107 35 V -0.038143 0.862866 36 V 0.006344 1.142995 37 V 0.006360 1.143641 38 V 0.006386 1.143385 39 V 0.025536 1.012178 40 V 0.025540 1.012195 41 V 0.025570 1.012252 42 V 0.197104 1.952774 43 V 0.197185 1.952377 44 V 0.197221 1.952154 45 V 0.247586 1.735045 46 V 0.247593 1.735132 47 V 0.296718 1.650342 48 V 0.435722 1.924896 49 V 0.435826 1.924684 50 V 0.435931 1.925212 51 V 0.467425 1.878360 52 V 0.467496 1.878804 53 V 0.467515 1.878374 54 V 0.474037 1.859063 55 V 0.569724 1.891026 56 V 0.569730 1.891108 57 V 0.576622 1.779325 58 V 0.576791 1.779328 59 V 0.577052 1.779362 60 V 0.685379 2.264258 61 V 0.685483 2.264908 62 V 0.685552 2.265398 63 V 0.697356 2.477848 64 V 0.697375 2.477606 65 V 0.697417 2.477392 66 V 0.711093 2.552053 67 V 0.715963 2.658212 68 V 0.716093 2.657174 69 V 0.716095 2.657597 70 V 0.741010 2.421933 71 V 0.741036 2.422040 72 V 0.815936 2.752169 73 V 0.815997 2.751885 74 V 0.816013 2.752206 75 V 1.095261 2.253985 76 V 1.095553 2.254418 77 V 1.095827 2.254786 78 V 1.228199 2.454444 79 V 1.228245 2.454424 80 V 1.228249 2.454448 81 V 1.238547 2.315026 82 V 1.307098 2.553785 83 V 1.307105 2.553811 84 V 1.505072 2.728408 85 V 1.505599 2.729005 86 V 1.506139 2.729632 87 V 1.750843 3.727681 88 V 1.852352 2.841551 89 V 1.852387 2.841608 90 V 1.852388 2.841493 91 V 1.853354 2.835641 92 V 1.874376 3.113463 93 V 1.874379 3.113486 94 V 1.880119 3.197347 95 V 1.880127 3.197301 96 V 1.880204 3.197550 97 V 1.932711 3.277341 98 V 1.932748 3.277426 99 V 1.932762 3.277194 100 V 1.965026 3.590558 101 V 1.965105 3.591063 102 V 1.965133 3.591017 103 V 2.146611 3.208269 104 V 2.146638 3.208224 105 V 2.146738 3.208341 106 V 2.190686 3.327307 107 V 2.190783 3.327537 108 V 2.190836 3.327698 109 V 2.193772 3.378724 110 V 2.193809 3.378756 111 V 2.419807 3.507180 112 V 2.475194 3.540599 113 V 2.475244 3.540637 114 V 2.475324 3.540679 115 V 2.611249 3.783763 116 V 2.611278 3.783816 117 V 2.653520 3.780447 118 V 2.653540 3.780485 119 V 2.653649 3.780595 120 V 2.673650 3.825077 121 V 2.673811 3.825257 122 V 2.673849 3.825268 123 V 2.958066 5.191509 124 V 3.006319 4.925487 125 V 3.006342 4.925583 126 V 3.006379 4.925543 127 V 3.224527 5.072986 128 V 3.224568 5.073033 129 V 3.224590 5.073032 130 V 3.243244 5.075834 131 V 3.243271 5.075944 132 V 3.251582 5.055025 133 V 3.251606 5.055041 134 V 3.251629 5.055054 135 V 3.349609 10.516022 136 V 4.262455 9.986894 137 V 4.273277 10.004824 138 V 4.273319 10.004946 139 V 4.273356 10.004998 Total kinetic energy from orbitals= 4.978516417617D+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]+ MOs Storage needed: 58986 in NPA, 78009 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25530 2 C 1 S Val( 2S) 1.20606 -0.52897 3 C 1 S Ryd( 3S) 0.00142 1.00842 4 C 1 S Ryd( 4S) 0.00001 4.10808 5 C 1 px Val( 2p) 1.31659 -0.30272 6 C 1 px Ryd( 3p) 0.00089 0.50295 7 C 1 py Val( 2p) 1.31752 -0.30238 8 C 1 py Ryd( 3p) 0.00087 0.50343 9 C 1 pz Val( 2p) 1.21165 -0.34590 10 C 1 pz Ryd( 3p) 0.00263 0.46380 11 C 1 dxy Ryd( 3d) 0.00061 2.12916 12 C 1 dxz Ryd( 3d) 0.00013 1.87101 13 C 1 dyz Ryd( 3d) 0.00018 1.96143 14 C 1 dx2y2 Ryd( 3d) 0.00070 2.22359 15 C 1 dz2 Ryd( 3d) 0.00139 2.04172 16 H 2 S Val( 1S) 0.70115 -0.07623 17 H 2 S Ryd( 2S) 0.00056 0.49625 18 H 2 px Ryd( 2p) 0.00010 2.27350 19 H 2 py Ryd( 2p) 0.00023 2.59880 20 H 2 pz Ryd( 2p) 0.00015 2.22333 21 H 3 S Val( 1S) 0.70120 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49634 23 H 3 px Ryd( 2p) 0.00031 2.79317 24 H 3 py Ryd( 2p) 0.00005 2.14038 25 H 3 pz Ryd( 2p) 0.00013 2.16237 26 H 4 S Val( 1S) 0.70115 -0.07623 27 H 4 S Ryd( 2S) 0.00056 0.49624 28 H 4 px Ryd( 2p) 0.00010 2.27170 29 H 4 py Ryd( 2p) 0.00023 2.60536 30 H 4 pz Ryd( 2p) 0.00015 2.21858 31 C 5 S Cor( 1S) 1.99942 -10.25533 32 C 5 S Val( 2S) 1.20603 -0.52904 33 C 5 S Ryd( 3S) 0.00141 1.00819 34 C 5 S Ryd( 4S) 0.00001 4.10818 35 C 5 px Val( 2p) 1.21727 -0.34367 36 C 5 px Ryd( 3p) 0.00253 0.46580 37 C 5 py Val( 2p) 1.31752 -0.30242 38 C 5 py Ryd( 3p) 0.00087 0.50317 39 C 5 pz Val( 2p) 1.31109 -0.30510 40 C 5 pz Ryd( 3p) 0.00098 0.50087 41 C 5 dxy Ryd( 3d) 0.00027 2.05284 42 C 5 dxz Ryd( 3d) 0.00029 1.84045 43 C 5 dyz Ryd( 3d) 0.00052 2.03780 44 C 5 dx2y2 Ryd( 3d) 0.00108 2.00927 45 C 5 dz2 Ryd( 3d) 0.00085 2.28657 46 H 6 S Val( 1S) 0.70112 -0.07627 47 H 6 S Ryd( 2S) 0.00056 0.49632 48 H 6 px Ryd( 2p) 0.00017 2.25915 49 H 6 py Ryd( 2p) 0.00023 2.60523 50 H 6 pz Ryd( 2p) 0.00009 2.23120 51 H 7 S Val( 1S) 0.70108 -0.07620 52 H 7 S Ryd( 2S) 0.00056 0.49621 53 H 7 px Ryd( 2p) 0.00010 2.12283 54 H 7 py Ryd( 2p) 0.00005 2.14039 55 H 7 pz Ryd( 2p) 0.00033 2.83238 56 H 8 S Val( 1S) 0.70111 -0.07627 57 H 8 S Ryd( 2S) 0.00056 0.49630 58 H 8 px Ryd( 2p) 0.00017 2.26100 59 H 8 py Ryd( 2p) 0.00023 2.59896 60 H 8 pz Ryd( 2p) 0.00009 2.23563 61 C 9 S Cor( 1S) 1.99942 -10.25530 62 C 9 S Val( 2S) 1.20603 -0.52901 63 C 9 S Ryd( 3S) 0.00142 1.00830 64 C 9 S Ryd( 4S) 0.00001 4.10815 65 C 9 px Val( 2p) 1.29667 -0.31097 66 C 9 px Ryd( 3p) 0.00121 0.49544 67 C 9 py Val( 2p) 1.24688 -0.33148 68 C 9 py Ryd( 3p) 0.00204 0.47688 69 C 9 pz Val( 2p) 1.30234 -0.30868 70 C 9 pz Ryd( 3p) 0.00112 0.49769 71 C 9 dxy Ryd( 3d) 0.00073 1.98002 72 C 9 dxz Ryd( 3d) 0.00044 1.91360 73 C 9 dyz Ryd( 3d) 0.00056 1.91650 74 C 9 dx2y2 Ryd( 3d) 0.00056 2.11871 75 C 9 dz2 Ryd( 3d) 0.00073 2.29819 76 H 10 S Val( 1S) 0.70114 -0.07630 77 H 10 S Ryd( 2S) 0.00056 0.49636 78 H 10 px Ryd( 2p) 0.00033 2.79660 79 H 10 py Ryd( 2p) 0.00008 2.12230 80 H 10 pz Ryd( 2p) 0.00007 2.17675 81 H 11 S Val( 1S) 0.70110 -0.07618 82 H 11 S Ryd( 2S) 0.00056 0.49619 83 H 11 px Ryd( 2p) 0.00006 2.13934 84 H 11 py Ryd( 2p) 0.00008 2.12230 85 H 11 pz Ryd( 2p) 0.00034 2.83408 86 H 12 S Val( 1S) 0.70114 -0.07623 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00010 2.26282 89 H 12 py Ryd( 2p) 0.00029 2.60559 90 H 12 pz Ryd( 2p) 0.00009 2.22731 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) 1.29695 -0.31086 96 C 13 px Ryd( 3p) 0.00121 0.49554 97 C 13 py Val( 2p) 1.24592 -0.33187 98 C 13 py Ryd( 3p) 0.00206 0.47652 99 C 13 pz Val( 2p) 1.30303 -0.30839 100 C 13 pz Ryd( 3p) 0.00111 0.49795 101 C 13 dxy Ryd( 3d) 0.00072 1.97865 102 C 13 dxz Ryd( 3d) 0.00044 1.91496 103 C 13 dyz Ryd( 3d) 0.00055 1.91903 104 C 13 dx2y2 Ryd( 3d) 0.00057 2.11716 105 C 13 dz2 Ryd( 3d) 0.00073 2.29722 106 H 14 S Val( 1S) 0.70114 -0.07630 107 H 14 S Ryd( 2S) 0.00056 0.49635 108 H 14 px Ryd( 2p) 0.00033 2.79709 109 H 14 py Ryd( 2p) 0.00008 2.12207 110 H 14 pz Ryd( 2p) 0.00007 2.17649 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 2.26400 114 H 15 py Ryd( 2p) 0.00029 2.59906 115 H 15 pz Ryd( 2p) 0.00009 2.23267 116 H 16 S Val( 1S) 0.70110 -0.07618 117 H 16 S Ryd( 2S) 0.00056 0.49620 118 H 16 px Ryd( 2p) 0.00006 2.13959 119 H 16 py Ryd( 2p) 0.00008 2.12229 120 H 16 pz Ryd( 2p) 0.00034 2.83383 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 0.78294 136 P 17 dxz Ryd( 3d) 0.00632 0.71218 137 P 17 dyz Ryd( 3d) 0.00735 0.74638 138 P 17 dx2y2 Ryd( 3d) 0.00960 0.82096 139 P 17 dz2 Ryd( 3d) 0.01121 0.87421 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 -1.06006 1.99942 5.05182 0.00883 7.06006 H 2 0.29781 0.00000 0.70115 0.00104 0.70219 H 3 0.29776 0.00000 0.70120 0.00104 0.70224 H 4 0.29781 0.00000 0.70115 0.00104 0.70219 C 5 -1.06015 1.99942 5.05191 0.00882 7.06015 H 6 0.29784 0.00000 0.70112 0.00104 0.70216 H 7 0.29787 0.00000 0.70108 0.00104 0.70213 H 8 0.29784 0.00000 0.70111 0.00104 0.70216 C 9 -1.06016 1.99942 5.05192 0.00882 7.06016 H 10 0.29782 0.00000 0.70114 0.00104 0.70218 H 11 0.29786 0.00000 0.70110 0.00104 0.70214 H 12 0.29781 0.00000 0.70114 0.00104 0.70219 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 0.29785 0.00000 0.70110 0.00104 0.70215 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. (1.98389) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.3815 -0.0031 0.7045 -0.0020 0.3293 0.0216 0.0152 0.0033 0.0064 -0.0093 -0.0078 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0088 -0.0168 -0.0112 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.8392 -0.0002 -0.0004 0.0001 -0.2146 -0.0220 0.0001 0.0026 0.0000 -0.0185 0.0090 ( 35.22%) 0.5935* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0203 0.0000 0.0085 3. (1.98389) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.3789 -0.0031 -0.7093 0.0018 0.3218 0.0216 -0.0152 0.0032 -0.0062 -0.0094 -0.0079 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0087 0.0169 -0.0110 4. (1.98029) BD ( 1) C 1 - P 17 ( 59.56%) 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 -0.0783 0.0014 -0.0044 0.0001 0.8605 -0.0158 0.0000 0.0045 0.0003 -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 0.0774 -0.0001 0.0000 0.0044 0.0000 0.0000 -0.8577 0.0013 -0.0001 0.0143 0.0008 -0.0006 -0.0912 5. (1.98384) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3802 0.0209 -0.7093 0.0019 0.3204 -0.0065 -0.0086 0.0037 -0.0139 -0.0110 -0.0053 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0123 0.0169 -0.0068 6. (1.98387) BD ( 1) C 5 - H 7 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.0797 -0.0217 -0.0044 0.0000 0.8625 0.0032 0.0000 -0.0028 0.0002 -0.0015 -0.0205 ( 35.21%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0052 0.0001 -0.0214 7. (1.98384) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3827 0.0209 0.7045 -0.0019 0.3279 -0.0065 0.0086 0.0038 0.0141 -0.0108 -0.0050 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0124 -0.0168 -0.0070 8. (1.98030) 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 0.8374 -0.0154 -0.0004 0.0000 -0.2130 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 0.0003 0.0000 0.0000 0.2128 -0.0003 0.0001 0.0383 0.0000 -0.0751 0.0377 9. (1.98384) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.8392 0.0077 0.0005 0.0184 -0.2148 0.0091 0.0045 0.0111 -0.0029 -0.0149 0.0076 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0215 -0.0028 0.0039 10. (1.98387) BD ( 1) C 9 - H 11 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.0760 0.0102 -0.0034 0.0184 0.8628 0.0062 -0.0021 0.0060 0.0051 0.0006 -0.0191 ( 35.21%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0003 -0.0027 -0.0219 11. (1.98386) 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 0.3791 -0.0110 -0.7103 -0.0165 0.3194 -0.0094 -0.0132 0.0099 -0.0111 -0.0042 -0.0043 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0076 0.0197 -0.0064 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3816 -0.0070 0.7030 -0.0129 0.3266 -0.0060 0.0181 0.0084 0.0155 -0.0117 -0.0083 ( 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 -0.3798 0.0006 0.0000 -0.7007 0.0010 0.0000 -0.3260 0.0004 0.0574 0.0267 0.0492 -0.0374 -0.0263 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 -0.0005 -0.0185 -0.2136 0.0089 -0.0045 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 0.0028 0.0039 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 0.3807 -0.0109 0.7055 0.0166 0.3281 -0.0093 0.0131 0.0100 0.0112 -0.0040 -0.0041 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0076 -0.0196 -0.0066 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 -0.0773 0.0101 -0.0063 -0.0185 0.8627 0.0060 0.0021 0.0060 -0.0047 0.0005 -0.0192 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0004 0.0029 -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 0.3790 -0.0069 -0.7078 0.0130 0.3191 -0.0059 -0.0181 0.0082 -0.0152 -0.0120 -0.0086 ( 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 -0.3773 0.0006 0.0000 0.7055 -0.0010 0.0000 -0.3185 0.0004 -0.0574 0.0259 -0.0484 -0.0383 -0.0272 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.14%)p 0.59( 36.11%)d 0.05( 2.75%) 0.0000 -0.0233 0.7795 0.0564 -0.0016 -0.0501 -0.0001 -0.0033 0.0183 0.5985 0.0002 -0.0269 -0.0014 0.0019 0.1638 27. (0.00095) RY*( 2) C 1 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 -0.0001 0.0033 0.0003 -0.0070 -0.9540 0.0000 0.0001 -0.0006 -0.0838 -0.0006 0.2459 0.0005 -0.1440 0.0405 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0004 0.0071 0.9575 0.0000 0.0050 -0.0970 -0.0005 -0.2715 -0.0021 -0.0024 29. (0.00016) RY*( 4) C 1 s( 23.43%)p 2.41( 56.57%)d 0.85( 20.00%) 0.0000 0.0306 0.4807 0.0475 -0.0026 0.0678 -0.0001 0.0038 0.0283 -0.7486 0.0004 -0.0697 -0.0039 0.0033 0.4417 30. (0.00003) RY*( 5) C 1 s( 28.34%)p 0.21( 5.99%)d 2.32( 65.67%) 31. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 7.73%)d11.93( 92.27%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 7.71%)d11.97( 92.29%) 33. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 34. (0.00000) RY*( 9) C 1 s( 0.01%)p61.97( 0.63%)d99.99( 99.36%) 35. (0.00000) RY*(10) C 1 s( 87.21%)p 0.01( 1.31%)d 0.13( 11.49%) 36. (0.00058) RY*( 1) H 2 s( 95.28%)p 0.05( 4.72%) -0.0018 0.9761 0.0467 0.0489 -0.2065 37. (0.00007) RY*( 2) H 2 s( 4.54%)p21.01( 95.46%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0361 0.0012 -0.2145 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.95( 95.44%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00058) RY*( 1) H 4 s( 95.28%)p 0.05( 4.72%) -0.0018 0.9761 0.0465 -0.0469 -0.2070 45. (0.00007) RY*( 2) H 4 s( 4.54%)p21.01( 95.46%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.13%)p 0.59( 36.11%)d 0.05( 2.77%) 0.0000 -0.0233 0.7794 0.0566 0.0178 0.5802 0.0000 0.0001 -0.0046 -0.1553 -0.0002 -0.0673 0.0000 0.1353 -0.0697 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0003 -0.0071 -0.9576 0.0000 -0.0002 0.2832 0.0005 0.0530 0.0014 0.0016 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 -0.0002 0.0060 0.0005 0.0019 0.2407 0.0000 -0.0002 0.0069 0.9267 -0.0005 -0.2013 -0.0018 0.0027 0.2065 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.59%)d 0.85( 20.00%) 0.0000 0.0306 0.4805 0.0477 0.0275 -0.7285 0.0000 0.0003 -0.0070 0.1855 -0.0003 -0.1853 0.0001 0.3636 -0.1828 52. (0.00003) RY*( 5) C 5 s( 28.39%)p 0.21( 5.98%)d 2.31( 65.63%) 53. (0.00001) RY*( 6) C 5 s( 0.62%)p 7.72( 4.82%)d99.99( 94.55%) 54. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 7.72%)d11.95( 92.28%) 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( 83.64%)p 0.02( 1.28%)d 0.18( 15.08%) 57. (0.00000) RY*(10) C 5 s( 2.92%)p 1.22( 3.58%)d31.99( 93.50%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1974 -0.0482 0.0785 59. (0.00007) RY*( 2) H 6 s( 4.57%)p20.90( 95.43%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00058) RY*( 1) H 7 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 -0.2174 0.0004 -0.0019 63. (0.00007) RY*( 2) H 7 s( 4.55%)p20.97( 95.45%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1972 0.0481 0.0789 67. (0.00007) RY*( 2) H 8 s( 4.57%)p20.90( 95.43%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.13%)p 0.59( 36.11%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0081 -0.2570 -0.0150 -0.4900 -0.0070 -0.2336 0.1046 0.0477 0.0877 -0.0654 -0.0494 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0002 0.0061 0.0005 -0.0062 -0.8392 0.0033 0.4605 -0.0002 -0.0239 -0.1410 0.0032 -0.0168 -0.2501 0.0149 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 -0.0002 0.0059 0.0005 -0.0015 -0.1956 -0.0024 -0.3104 0.0065 0.8843 -0.0172 0.0463 0.1411 0.0159 0.2463 73. (0.00016) RY*( 4) C 9 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 -0.0126 0.3318 -0.0231 0.6117 -0.0107 0.2843 0.2781 0.1293 0.2384 -0.1810 -0.1276 74. (0.00003) RY*( 5) C 9 s( 28.36%)p 0.21( 5.99%)d 2.32( 65.65%) 75. (0.00001) RY*( 6) C 9 s( 0.80%)p 9.59( 7.70%)d99.99( 91.50%) 76. (0.00000) RY*( 7) C 9 s( 0.01%)p 1.00( 0.62%)d99.99( 99.37%) 77. (0.00001) RY*( 8) C 9 s( 4.84%)p 0.63( 3.06%)d19.01( 92.10%) 78. (0.00000) RY*( 9) C 9 s( 79.28%)p 0.02( 1.21%)d 0.25( 19.51%) 79. (0.00001) RY*(10) C 9 s( 2.27%)p 2.40( 5.46%)d40.65( 92.27%) 80. (0.00059) RY*( 1) H 10 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0446 0.1872 0.1015 81. (0.00006) RY*( 2) H 10 s( 3.42%)p28.23( 96.58%) 82. (0.00005) RY*( 3) H 10 s( 1.14%)p87.05( 98.86%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00058) RY*( 1) H 11 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.1065 0.1874 0.0283 85. (0.00005) RY*( 2) H 11 s( 1.20%)p82.22( 98.80%) 86. (0.00006) RY*( 3) H 11 s( 3.35%)p28.89( 96.65%) 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 0.1275 0.1390 0.1087 89. (0.00006) RY*( 2) H 12 s( 2.29%)p42.61( 97.71%) 90. (0.00006) RY*( 3) H 12 s( 2.27%)p43.10( 97.73%) 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 -0.2555 0.0151 0.4934 -0.0069 -0.2281 -0.1046 0.0463 -0.0863 -0.0671 -0.0509 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0002 0.0059 0.0005 -0.0063 -0.8419 -0.0033 -0.4555 -0.0002 -0.0236 0.1428 0.0049 0.0183 -0.2489 0.0169 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.32%) 0.0000 -0.0002 0.0055 0.0004 -0.0014 -0.1895 0.0023 0.3042 0.0066 0.8878 0.0157 0.0457 -0.1462 0.0161 0.2435 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 0.3295 0.0233 -0.6159 -0.0105 0.2778 -0.2781 0.1255 -0.2345 -0.1856 -0.1320 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( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 99. (0.00001) RY*( 8) C 13 s( 4.74%)p 0.68( 3.22%)d19.40( 92.04%) 100. (0.00000) RY*( 9) C 13 s( 79.27%)p 0.02( 1.21%)d 0.25( 19.53%) 101. (0.00001) RY*(10) C 13 s( 2.40%)p 2.21( 5.30%)d38.44( 92.29%) 102. (0.00059) RY*( 1) H 14 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0439 -0.1885 0.0993 103. (0.00006) RY*( 2) H 14 s( 3.47%)p27.83( 96.53%) 104. (0.00005) RY*( 3) H 14 s( 1.09%)p90.88( 98.91%) 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 0.1268 -0.1406 0.1074 107. (0.00006) RY*( 2) H 15 s( 2.28%)p42.91( 97.72%) 108. (0.00006) RY*( 3) H 15 s( 2.28%)p42.80( 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 0.1060 -0.1880 0.0263 111. (0.00005) RY*( 2) H 16 s( 1.19%)p82.89( 98.81%) 112. (0.00006) RY*( 3) H 16 s( 3.36%)p28.80( 96.64%) 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 0.0004 0.0004 0.0000 0.1060 0.1225 0.0000 0.0011 0.0014 0.7530 0.0070 0.6377 0.0041 0.0012 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 -0.0006 -0.0006 0.0000 0.0181 0.0210 -0.0018 0.4983 0.0022 -0.8519 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 0.0205 0.0000 0.0010 0.0013 0.0000 -0.1044 -0.1211 0.0045 -0.1129 -0.0056 -0.0629 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0063 0.8555 -0.0054 0.5009 0.1310 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 -0.0001 0.0000 0.0002 0.0003 0.0000 0.0000 -0.0001 -0.6463 -0.0022 0.7630 0.0020 0.0072 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 0.0002 0.0000 0.0117 -0.9924 0.0005 0.0245 0.0015 -0.0103 -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 -0.0003 -0.0581 -0.0003 0.1043 -0.0206 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 0.0002 -0.0929 -0.0004 -0.0790 -0.0009 -0.0014 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.3815 0.0031 -0.7045 0.0020 -0.3293 -0.0216 -0.0152 -0.0033 -0.0064 0.0093 0.0078 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0088 0.0168 0.0112 125. (0.00438) BD*( 1) C 1 - H 3 ( 35.22%) 0.5935* C 1 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 0.0004 -0.0001 0.2146 0.0220 -0.0001 -0.0026 0.0000 0.0185 -0.0090 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0203 0.0000 -0.0085 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.3789 0.0031 0.7093 -0.0018 -0.3218 -0.0216 0.0152 -0.0032 0.0062 0.0094 0.0079 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0087 -0.0169 0.0110 127. (0.04342) BD*( 1) C 1 - P 17 ( 40.44%) 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 0.0783 -0.0014 0.0044 -0.0001 -0.8605 0.0158 0.0000 -0.0045 -0.0003 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 -0.0774 0.0001 0.0000 -0.0044 0.0000 0.0000 0.8577 -0.0013 0.0001 -0.0143 -0.0008 0.0006 0.0912 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3802 -0.0209 0.7093 -0.0019 -0.3204 0.0065 0.0086 -0.0037 0.0139 0.0110 0.0053 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0123 -0.0169 0.0068 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.0797 0.0217 0.0044 0.0000 -0.8625 -0.0032 0.0000 0.0028 -0.0002 0.0015 0.0205 ( 64.79%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0052 -0.0001 0.0214 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3827 -0.0209 -0.7045 0.0019 -0.3279 0.0065 -0.0086 -0.0038 -0.0141 0.0108 0.0050 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0124 0.0168 0.0070 131. (0.04346) 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 -0.8374 0.0154 0.0004 0.0000 0.2130 -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 -0.0003 0.0000 0.0000 -0.2128 0.0003 -0.0001 -0.0383 0.0000 0.0751 -0.0377 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.8392 -0.0077 -0.0005 -0.0184 0.2148 -0.0091 -0.0045 -0.0111 0.0029 0.0149 -0.0076 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0215 0.0028 -0.0039 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.0760 -0.0102 0.0034 -0.0184 -0.8628 -0.0062 0.0021 -0.0060 -0.0051 -0.0006 0.0191 ( 64.79%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0003 0.0027 0.0219 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 -0.3791 0.0110 0.7103 0.0165 -0.3194 0.0094 0.0132 -0.0099 0.0111 0.0042 0.0043 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0076 -0.0197 0.0064 135. (0.04343) BD*( 1) C 9 - P 17 ( 40.43%) 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 -0.3816 0.0070 -0.7030 0.0129 -0.3266 0.0060 -0.0181 -0.0084 -0.0155 0.0117 0.0083 ( 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 0.3798 -0.0006 0.0000 0.7007 -0.0010 0.0000 0.3260 -0.0004 -0.0574 -0.0267 -0.0492 0.0374 0.0263 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 0.0005 0.0185 0.2136 -0.0089 0.0045 -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 -0.0028 -0.0039 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 -0.3807 0.0109 -0.7055 -0.0166 -0.3281 0.0093 -0.0131 -0.0100 -0.0112 0.0040 0.0041 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0076 0.0196 0.0066 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 0.0773 -0.0101 0.0063 0.0185 -0.8627 -0.0060 -0.0021 -0.0060 0.0047 -0.0005 0.0192 ( 64.79%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0004 -0.0029 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 -0.3790 0.0069 0.7078 -0.0130 -0.3191 0.0059 0.0181 -0.0082 0.0152 0.0120 0.0086 ( 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 0.3773 -0.0006 0.0000 -0.7055 0.0010 0.0000 0.3185 -0.0004 0.0574 -0.0259 0.0484 0.0383 0.0272 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 67.3 61.6 66.3 61.7 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 75.3 180.0 74.3 180.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 67.8 298.1 66.8 298.0 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 68.5 298.6 68.9 299.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 174.3 3.0 173.3 2.5 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 67.9 61.1 68.4 60.1 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 75.8 180.4 76.4 181.3 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 175.2 358.6 175.6 347.1 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 68.6 297.8 69.2 296.9 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 75.9 179.6 76.4 178.7 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 68.0 62.0 68.5 62.9 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 175.0 8.8 175.3 20.3 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 2.87 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.87 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.21 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 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /138. BD*( 1) C 13 - H 16 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.87 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 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.87 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 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 1 - 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 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /120. RY*( 7) P 17 1.20 10.49 0.100 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 /121. RY*( 8) P 17 1.14 10.49 0.097 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 9 /122. RY*( 9) P 17 0.80 10.49 0.082 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 20. CR ( 1) C 13 /122. RY*( 9) P 17 0.81 10.49 0.082 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98389 -0.69141 135(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69142 131(v) 3. BD ( 1) C 1 - H 4 1.98389 -0.69140 139(v) 4. BD ( 1) C 1 - P 17 1.98029 -0.78585 131(g),139(g),135(g),133(v) 138(v),129(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69146 139(v) 6. BD ( 1) C 5 - H 7 1.98387 -0.69146 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69146 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78611 127(g),135(g),139(g),132(v) 136(v),125(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69143 131(v) 10. BD ( 1) C 9 - H 11 1.98387 -0.69145 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78603 131(g),139(g),127(g),137(v) 124(v),130(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69143 131(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69145 135(v) 15. BD ( 1) C 13 - H 16 1.98388 -0.69145 127(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78603 131(g),135(g),127(g),126(v) 134(v),128(v) 17. CR ( 1) C 1 1.99942 -10.25529 120(v),36(v),44(v),40(v) 18. CR ( 1) C 5 1.99942 -10.25531 121(v),62(v),58(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25529 122(v),84(v),80(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 131(g),127(g),135(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 0.96536 27. RY*( 2) C 1 0.00095 0.65329 28. RY*( 3) C 1 0.00094 0.65389 29. RY*( 4) C 1 0.00016 0.83881 30. RY*( 5) C 1 0.00003 2.13074 31. RY*( 6) C 1 0.00001 1.87828 32. RY*( 7) C 1 0.00001 1.87819 33. RY*( 8) C 1 0.00000 2.05681 34. RY*( 9) C 1 0.00000 2.05774 35. RY*( 10) C 1 0.00000 3.69022 36. RY*( 1) H 2 0.00058 0.56818 37. RY*( 2) H 2 0.00007 2.06306 38. RY*( 3) H 2 0.00005 2.14038 39. RY*( 4) H 2 0.00000 2.81553 40. RY*( 1) H 3 0.00059 0.56841 41. RY*( 2) H 3 0.00007 2.06303 42. RY*( 3) H 3 0.00005 2.14038 43. RY*( 4) H 3 0.00000 2.81570 44. RY*( 1) H 4 0.00058 0.56817 45. RY*( 2) H 4 0.00007 2.06306 46. RY*( 3) H 4 0.00005 2.14038 47. RY*( 4) H 4 0.00000 2.81553 48. RY*( 1) C 5 0.00114 0.96541 49. RY*( 2) C 5 0.00094 0.65342 50. RY*( 3) C 5 0.00094 0.65391 51. RY*( 4) C 5 0.00016 0.83870 52. RY*( 5) C 5 0.00003 2.13155 53. RY*( 6) C 5 0.00001 1.75419 54. RY*( 7) C 5 0.00001 1.87810 55. RY*( 8) C 5 0.00000 2.05721 56. RY*( 9) C 5 0.00000 3.62349 57. RY*( 10) C 5 0.00000 2.24687 58. RY*( 1) H 6 0.00059 0.56855 59. RY*( 2) H 6 0.00007 2.06275 60. RY*( 3) H 6 0.00005 2.14029 61. RY*( 4) H 6 0.00000 2.81557 62. RY*( 1) H 7 0.00058 0.56826 63. RY*( 2) H 7 0.00007 2.06287 64. RY*( 3) H 7 0.00005 2.14038 65. RY*( 4) H 7 0.00000 2.81557 66. RY*( 1) H 8 0.00059 0.56853 67. RY*( 2) H 8 0.00007 2.06275 68. RY*( 3) H 8 0.00005 2.14029 69. RY*( 4) H 8 0.00000 2.81558 70. RY*( 1) C 9 0.00114 0.96539 71. RY*( 2) C 9 0.00094 0.65348 72. RY*( 3) C 9 0.00094 0.65409 73. RY*( 4) C 9 0.00016 0.83872 74. RY*( 5) C 9 0.00003 2.13107 75. RY*( 6) C 9 0.00001 1.99293 76. RY*( 7) C 9 0.00000 1.95634 77. RY*( 8) C 9 0.00001 1.88291 78. RY*( 9) C 9 0.00000 3.53248 79. RY*( 10) C 9 0.00001 2.19581 80. RY*( 1) H 10 0.00059 0.56844 81. RY*( 2) H 10 0.00006 2.08215 82. RY*( 3) H 10 0.00005 2.12110 83. RY*( 4) H 10 0.00000 2.81559 84. RY*( 1) H 11 0.00058 0.56820 85. RY*( 2) H 11 0.00005 2.11984 86. RY*( 3) H 11 0.00006 2.08353 87. RY*( 4) H 11 0.00000 2.81561 88. RY*( 1) H 12 0.00059 0.56844 89. RY*( 2) H 12 0.00006 2.10123 90. RY*( 3) H 12 0.00006 2.10198 91. RY*( 4) H 12 0.00000 2.81563 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 0.65407 95. RY*( 4) C 13 0.00016 0.83872 96. RY*( 5) C 13 0.00003 2.13108 97. RY*( 6) C 13 0.00001 1.99223 98. RY*( 7) C 13 0.00000 1.95743 99. RY*( 8) C 13 0.00001 1.88222 100. RY*( 9) C 13 0.00000 3.53227 101. RY*( 10) C 13 0.00001 2.19632 102. RY*( 1) H 14 0.00059 0.56843 103. RY*( 2) H 14 0.00006 2.08137 104. RY*( 3) H 14 0.00005 2.12188 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 2.10146 108. RY*( 3) H 15 0.00006 2.10174 109. RY*( 4) H 15 0.00000 2.81563 110. RY*( 1) H 16 0.00058 0.56821 111. RY*( 2) H 16 0.00005 2.12002 112. RY*( 3) H 16 0.00006 2.08333 113. RY*( 4) H 16 0.00000 2.81560 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 0.27757 125. BD*( 1) C 1 - H 3 0.00438 0.27762 126. BD*( 1) C 1 - H 4 0.00439 0.27758 127. BD*( 1) C 1 - P 17 0.04342 0.03195 128. BD*( 1) C 5 - H 6 0.00439 0.27755 129. BD*( 1) C 5 - H 7 0.00439 0.27762 130. BD*( 1) C 5 - H 8 0.00439 0.27755 131. BD*( 1) C 5 - P 17 0.04346 0.03211 132. BD*( 1) C 9 - H 10 0.00439 0.27750 133. BD*( 1) C 9 - H 11 0.00439 0.27765 134. BD*( 1) C 9 - H 12 0.00439 0.27760 135. BD*( 1) C 9 - P 17 0.04343 0.03210 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| IMPERIAL COLLEGE-CHWS-LAP68|SP|RB3LYP|6-31G(d,p)|C4H12P1(1+)|DJK1 11|15-Oct-2013|0||# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ||[P(CH3)4]+ MOs||1,1|C,0,1.40449548,-0.53401435,0.00001919|H,0,1.0446 5712,-1.0571919,-0.89007857|H,0,2.49777297,-0.54215978,-0.00000226|H,0 ,1.04469608,-1.05716145,0.89015104|C,0,-1.01807922,1.17835986,-0.00002 |H,0,-1.39047054,0.66424387,0.89013726|H,0,-1.39166982,2.20587826,-0.0 0000025|H,0,-1.39045659,0.66428738,-0.89020886|C,0,1.40506035,2.034672 92,1.48320865|H,0,2.49838462,2.03742825,1.49069192|H,0,1.04666325,3.06 75562,1.49108992|H,0,1.04413431,1.52564721,2.38096896|C,0,1.40508849,2 .03465462,-1.48320776|H,0,2.49841414,2.03901555,-1.48975358|H,0,1.0456 8663,1.52454689,-2.38096522|H,0,1.04517375,3.06700203,-1.49203046|P,0, 0.79853965,1.17885566,0.00000005||Version=EM64W-G09RevD.01|State=1-A|H F=-500.8269936|RMSD=2.286e-009|Dipole=-0.0004242,0.0003976,0.0000022|Q uadrupole=0.0026991,-0.0015764,-0.0011226,0.0019909,0.0000142,-0.00000 04|PG=C01 [X(C4H12P1)]||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 00:08:16 2013.