Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79980/Gau-18149.inp" -scrdir="/home/scan-user-1/run/79980/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18150. 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: ES64L-G09RevD.01 24-Apr-2013 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412628.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=1,40=1/1,7; 99/5=1,9=1/99; -------------- [P(CH3)4]+ NBO -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.90033 -0.90905 0.00002 H 0.54055 -1.4322 0.89015 H 0.5405 -1.43224 -0.89008 H 1.99361 -0.91717 0. C 0.90082 1.65964 1.48321 H 1.99414 1.66371 1.48993 H 0.54117 2.69208 1.49184 H 0.54113 1.14974 2.38097 C -1.5223 0.80325 -0.00002 H -1.89591 1.83077 0.00002 H -1.89467 0.28919 -0.89022 H -1.89468 0.28911 0.89013 C 0.90085 1.65962 -1.48321 H 1.99417 1.66534 -1.48898 H 0.54271 1.14862 -2.38096 H 0.53965 2.69151 -1.4928 P 0.29432 0.8038 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900328 -0.909049 0.000019 2 1 0 0.540546 -1.432203 0.890154 3 1 0 0.540503 -1.432235 -0.890079 4 1 0 1.993606 -0.917166 -0.000004 5 6 0 0.900818 1.659638 1.483206 6 1 0 1.994143 1.663714 1.489934 7 1 0 0.541173 2.692082 1.491838 8 1 0 0.541125 1.149742 2.380967 9 6 0 -1.522298 0.803254 -0.000020 10 1 0 -1.895905 1.830766 0.000018 11 1 0 -1.894667 0.289189 -0.890217 12 1 0 -1.894682 0.289112 0.890125 13 6 0 0.900847 1.659620 -1.483205 14 1 0 1.994171 1.665337 -1.488976 15 1 0 0.542713 1.148620 -2.380962 16 1 0 0.539652 2.691514 -1.492799 17 15 0 0.294320 0.803801 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093377 0.000000 3 H 1.093377 1.780233 0.000000 4 H 1.093308 1.780176 1.780179 0.000000 5 C 2.966142 3.168752 3.914331 3.167652 0.000000 6 H 3.167868 3.472374 4.166825 2.980077 1.093353 7 H 3.914417 4.167944 4.762722 4.166753 1.093325 8 H 3.168053 2.981437 4.167295 3.471431 1.093320 9 C 2.966665 3.169386 3.169348 3.914260 2.967296 10 H 3.914781 4.168406 4.168397 4.762292 3.170298 11 H 3.168642 3.473208 2.982173 4.167306 3.914844 12 H 3.168590 2.982157 3.473081 4.167280 3.169370 13 C 2.966145 3.914335 3.168788 3.167623 2.966411 14 H 3.168764 4.167498 3.473727 2.981000 3.166910 15 H 3.167169 4.166636 2.980529 3.470090 3.914227 16 H 3.914416 4.762721 4.167563 4.167132 3.170460 17 P 1.816893 2.419239 2.419236 2.418533 1.816645 6 7 8 9 10 6 H 0.000000 7 H 1.780075 0.000000 8 H 1.780272 1.780271 0.000000 9 C 3.914807 3.170367 3.169680 0.000000 10 H 4.168961 2.984417 3.474454 1.093327 0.000000 11 H 4.762067 4.169101 4.168247 1.093331 1.780163 12 H 4.168005 3.474150 2.982692 1.093330 1.780166 13 C 3.167786 3.169578 3.914231 2.967294 3.170341 14 H 2.978911 3.471406 4.165770 3.914810 4.168593 15 H 4.166030 4.169036 4.761930 3.170557 3.475809 16 H 3.473991 2.984638 4.169308 3.169472 2.983509 17 P 2.418419 2.419116 2.418593 1.816618 2.419038 11 12 13 14 15 11 H 0.000000 12 H 1.780342 0.000000 13 C 3.169324 3.914840 0.000000 14 H 4.168376 4.762069 1.093354 0.000000 15 H 2.983583 4.168892 1.093320 1.780271 0.000000 16 H 3.472777 4.168435 1.093325 1.780079 1.780271 17 P 2.418466 2.418462 1.816645 2.418427 2.418591 16 17 16 H 0.000000 17 P 2.419111 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 -0.164020 -0.009342 1.808960 2 1 0 0.312375 -0.902429 2.222381 3 1 0 0.315222 0.877777 2.231830 4 1 0 -1.221456 -0.009129 2.086722 5 6 0 -0.800942 -1.478327 -0.687921 6 1 0 -1.861444 -1.484797 -0.421998 7 1 0 -0.707315 -1.481337 -1.777226 8 1 0 -0.327918 -2.378966 -0.287366 9 6 0 1.760917 -0.000372 -0.448391 10 1 0 1.869305 0.005181 -1.536318 11 1 0 2.250064 0.886893 -0.037456 12 1 0 2.247300 -0.893422 -0.046815 13 6 0 -0.796304 1.488039 -0.672185 14 1 0 -1.857191 1.494077 -0.407787 15 1 0 -0.321696 2.382885 -0.260666 16 1 0 -0.701011 1.503252 -1.761243 17 15 0 0.000390 0.000002 -0.000455 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088108 3.3075668 3.3071174 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 262.6382462780 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=48791934. 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) = -500.826993670 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 -- -0.57872 -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 0.46752 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 -0.02880 -0.00789 -0.14017 0.98254 2 2S 0.00007 -0.00133 -0.00039 -0.00689 0.04971 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 0.00004 0.00096 -0.01651 7 3PX -0.00001 0.00011 -0.00001 -0.00020 -0.00021 8 3PY 0.00000 0.00000 -0.00021 0.00001 -0.00001 9 3PZ 0.00007 0.00074 0.00007 0.00097 0.00221 10 4XX 0.00002 0.00027 0.00007 0.00129 -0.00880 11 4YY 0.00002 0.00028 0.00007 0.00128 -0.00879 12 4ZZ -0.00018 0.00022 0.00007 0.00122 -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 0.00000 0.00000 16 2 H 1S -0.00007 0.00005 0.00003 0.00005 -0.00009 17 2S -0.00033 -0.00058 -0.00056 -0.00050 0.00177 18 3PX 0.00001 -0.00002 0.00002 0.00000 0.00011 19 3PY -0.00002 -0.00003 -0.00001 0.00003 -0.00020 20 3PZ 0.00003 0.00004 0.00007 -0.00001 0.00004 21 3 H 1S -0.00007 0.00005 -0.00002 0.00006 -0.00009 22 2S -0.00033 -0.00058 0.00050 -0.00057 0.00177 23 3PX 0.00001 -0.00002 -0.00002 0.00001 0.00011 24 3PY 0.00002 0.00003 -0.00001 -0.00002 0.00020 25 3PZ 0.00003 0.00004 -0.00007 0.00000 0.00005 26 4 H 1S -0.00007 0.00001 0.00001 0.00008 -0.00009 27 2S -0.00033 0.00020 -0.00007 -0.00101 0.00172 28 3PX -0.00003 0.00002 0.00000 0.00000 -0.00023 29 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 30 3PZ 0.00003 -0.00005 0.00000 0.00006 0.00002 31 5 C 1S 0.00000 -0.04608 0.74648 0.64590 0.09683 32 2S 0.00007 -0.00220 0.03766 0.03275 0.00505 33 2PX 0.00004 -0.00005 0.00013 0.00013 0.00002 34 2PY 0.00007 -0.00002 0.00028 0.00019 0.00003 35 2PZ 0.00003 0.00000 0.00011 0.00012 -0.00003 36 3S 0.00069 -0.00010 -0.01176 -0.01133 -0.00266 37 3PX -0.00003 -0.00017 -0.00035 -0.00090 -0.00057 38 3PY -0.00006 -0.00063 -0.00084 -0.00147 -0.00100 39 3PZ -0.00003 -0.00033 -0.00030 -0.00081 -0.00031 40 4XX -0.00002 0.00039 -0.00676 -0.00582 -0.00086 41 4YY -0.00011 0.00041 -0.00683 -0.00600 -0.00091 42 4ZZ -0.00001 0.00044 -0.00674 -0.00580 -0.00089 43 4XY -0.00009 -0.00005 -0.00011 -0.00012 -0.00004 44 4XZ -0.00004 -0.00002 -0.00006 -0.00004 -0.00004 45 4YZ -0.00007 0.00000 -0.00009 -0.00010 -0.00007 46 6 H 1S -0.00007 0.00001 -0.00011 -0.00004 0.00004 47 2S -0.00033 0.00016 0.00175 0.00088 -0.00041 48 3PX -0.00004 0.00004 -0.00014 -0.00016 -0.00007 49 3PY -0.00001 0.00004 0.00006 0.00000 -0.00002 50 3PZ 0.00000 0.00001 0.00005 0.00007 -0.00002 51 7 H 1S -0.00007 0.00005 -0.00011 -0.00003 0.00001 52 2S -0.00033 -0.00061 0.00174 0.00073 0.00030 53 3PX -0.00001 -0.00004 0.00003 0.00003 0.00002 54 3PY -0.00001 -0.00002 0.00006 -0.00001 0.00004 55 3PZ -0.00004 -0.00003 -0.00015 -0.00018 0.00000 56 8 H 1S -0.00007 0.00005 -0.00008 -0.00006 0.00004 57 2S -0.00033 -0.00063 0.00125 0.00139 -0.00036 58 3PX 0.00000 -0.00003 0.00008 0.00009 0.00002 59 3PY -0.00004 -0.00004 -0.00015 -0.00007 -0.00006 60 3PZ 0.00000 0.00001 0.00007 0.00009 -0.00001 61 9 C 1S 0.00000 0.99040 0.00445 0.05993 0.03765 62 2S 0.00007 0.05006 0.00024 0.00320 0.00207 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 -0.00015 -0.00217 -0.00174 67 3PX 0.00007 0.00187 0.00008 0.00114 0.00112 68 3PY 0.00000 0.00000 -0.00020 0.00001 0.00000 69 3PZ -0.00002 -0.00047 -0.00003 -0.00043 -0.00013 70 4XX -0.00017 -0.00923 -0.00005 -0.00064 -0.00040 71 4YY 0.00002 -0.00887 -0.00004 -0.00051 -0.00031 72 4ZZ 0.00001 -0.00890 -0.00004 -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 -0.00004 -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 0.00052 -0.00009 -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 0.00002 0.00005 87 2S -0.00033 0.00187 -0.00053 -0.00002 -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 -0.04547 -0.65465 0.73859 0.09882 92 2S 0.00007 -0.00217 -0.03300 0.03742 0.00515 93 2PX 0.00004 -0.00005 -0.00011 0.00014 0.00002 94 2PY -0.00007 0.00002 0.00026 -0.00023 -0.00003 95 2PZ 0.00003 0.00000 -0.00009 0.00013 -0.00003 96 3S 0.00069 -0.00011 0.01015 -0.01278 -0.00269 97 3PX -0.00003 -0.00016 0.00022 -0.00093 -0.00057 98 3PY 0.00006 0.00064 -0.00064 0.00158 0.00101 99 3PZ -0.00003 -0.00033 0.00019 -0.00083 -0.00030 100 4XX -0.00002 0.00038 0.00593 -0.00666 -0.00088 101 4YY -0.00011 0.00041 0.00598 -0.00685 -0.00093 102 4ZZ 0.00000 0.00043 0.00592 -0.00663 -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 -0.00008 0.00011 0.00007 106 14 H 1S -0.00007 0.00001 0.00010 -0.00005 0.00004 107 2S -0.00033 0.00016 -0.00162 0.00110 -0.00041 108 3PX -0.00004 0.00004 0.00012 -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 -0.00063 -0.00106 0.00155 -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 -0.00163 0.00095 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 1S 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128 3PY 0.00051 -0.00046 0.00092 0.00029 0.00066 129 3PZ 0.00063 -0.00016 0.00029 0.00000 0.00000 130 4S 0.00073 -0.00007 0.00009 0.00002 0.00006 131 4PX 0.00010 -0.00011 -0.00002 0.00002 0.00004 132 4PY 0.00051 -0.00008 0.00001 0.00004 0.00001 133 4PZ 0.00007 0.00015 0.00004 0.00002 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 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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 -0.00084 -0.00129 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 -0.00025 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 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00389 0.00001 0.00003 0.00000 127 3PX -0.00017 -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 -0.00430 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 0.01643 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 0.68068 3 2PX 0.73769 4 2PY 0.73835 5 2PZ 0.65836 6 3S 0.69104 7 3PX 0.37145 8 3PY 0.37233 9 3PZ 0.28076 10 4XX -0.00792 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 0.00327 19 3PY 0.00592 20 3PZ 0.00363 21 3 H 1S 0.51534 22 2S 0.27865 23 3PX 0.00328 24 3PY 0.00587 25 3PZ 0.00367 26 4 H 1S 0.51538 27 2S 0.27862 28 3PX 0.00746 29 3PY 0.00224 30 3PZ 0.00313 31 5 C 1S 1.99197 32 2S 0.68069 33 2PX 0.72263 34 2PY 0.68500 35 2PZ 0.72689 36 3S 0.69096 37 3PX 0.35426 38 3PY 0.31112 39 3PZ 0.35908 40 4XX -0.00768 41 4YY -0.00703 42 4ZZ -0.00724 43 4XY 0.00439 44 4XZ 0.00276 45 4YZ 0.00332 46 6 H 1S 0.51536 47 2S 0.27861 48 3PX 0.00775 49 3PY 0.00251 50 3PZ 0.00257 51 7 H 1S 0.51534 52 2S 0.27859 53 3PX 0.00233 54 3PY 0.00250 55 3PZ 0.00799 56 8 H 1S 0.51536 57 2S 0.27860 58 3PX 0.00324 59 3PY 0.00662 60 3PZ 0.00296 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.66262 64 2PY 0.73838 65 2PZ 0.73354 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 0.00396 84 3PY 0.00587 85 3PZ 0.00299 86 12 H 1S 0.51535 87 2S 0.27858 88 3PX 0.00395 89 3PY 0.00592 90 3PZ 0.00296 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.72281 94 2PY 0.68430 95 2PZ 0.72741 96 3S 0.69096 97 3PX 0.35448 98 3PY 0.31031 99 3PZ 0.35968 100 4XX -0.00768 101 4YY -0.00700 102 4ZZ -0.00725 103 4XY 0.00437 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 0.00658 115 3PZ 0.00300 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 0.04242 138 5XZ 0.03114 139 5YZ 0.03661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135908 0.377501 0.377499 0.377486 -0.032258 -0.001799 2 H 0.377501 0.484097 -0.016377 -0.016379 -0.001788 -0.000137 3 H 0.377499 -0.016377 0.484098 -0.016380 0.001666 0.000006 4 H 0.377486 -0.016379 -0.016380 0.484143 -0.001797 0.000786 5 C -0.032258 -0.001788 0.001666 -0.001797 5.135801 0.377471 6 H -0.001799 -0.000137 0.000006 0.000786 0.377471 0.484108 7 H 0.001666 0.000006 -0.000029 0.000006 0.377527 -0.016386 8 H -0.001793 0.000786 0.000006 -0.000137 0.377507 -0.016371 9 C -0.032238 -0.001787 -0.001787 0.001666 -0.032188 0.001665 10 H 0.001664 0.000005 0.000005 -0.000029 -0.001785 0.000006 11 H -0.001793 -0.000137 0.000783 0.000006 0.001664 -0.000029 12 H -0.001793 0.000784 -0.000137 0.000006 -0.001793 0.000006 13 C -0.032257 0.001666 -0.001790 -0.001796 -0.032249 -0.001803 14 H -0.001794 0.000006 -0.000137 0.000784 -0.001807 0.000789 15 H -0.001797 0.000006 0.000788 -0.000138 0.001667 0.000006 16 H 0.001666 -0.000029 0.000006 0.000006 -0.001777 -0.000137 17 P 0.345284 -0.021414 -0.021412 -0.021407 0.345260 -0.021386 7 8 9 10 11 12 1 C 0.001666 -0.001793 -0.032238 0.001664 -0.001793 -0.001793 2 H 0.000006 0.000786 -0.001787 0.000005 -0.000137 0.000784 3 H -0.000029 0.000006 -0.001787 0.000005 0.000783 -0.000137 4 H 0.000006 -0.000137 0.001666 -0.000029 0.000006 0.000006 5 C 0.377527 0.377507 -0.032188 -0.001785 0.001664 -0.001793 6 H -0.016386 -0.016371 0.001665 0.000006 -0.000029 0.000006 7 H 0.484025 -0.016360 -0.001785 0.000780 0.000006 -0.000137 8 H -0.016360 0.484077 -0.001789 -0.000137 0.000005 0.000782 9 C -0.001785 -0.001789 5.135788 0.377502 0.377509 0.377508 10 H 0.000780 -0.000137 0.377502 0.484021 -0.016377 -0.016376 11 H 0.000006 0.000005 0.377509 -0.016377 0.484048 -0.016362 12 H -0.000137 0.000782 0.377508 -0.016376 -0.016362 0.484048 13 C -0.001780 0.001667 -0.032187 -0.001787 -0.001791 0.001664 14 H -0.000138 0.000006 0.001665 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001784 -0.000136 0.000780 0.000005 16 H 0.000781 0.000005 -0.001790 0.000782 -0.000137 0.000006 17 P -0.021436 -0.021438 0.345192 -0.021404 -0.021421 -0.021420 13 14 15 16 17 1 C -0.032257 -0.001794 -0.001797 0.001666 0.345284 2 H 0.001666 0.000006 0.000006 -0.000029 -0.021414 3 H -0.001790 -0.000137 0.000788 0.000006 -0.021412 4 H -0.001796 0.000784 -0.000138 0.000006 -0.021407 5 C -0.032249 -0.001807 0.001667 -0.001777 0.345260 6 H -0.001803 0.000789 0.000006 -0.000137 -0.021386 7 H -0.001780 -0.000138 0.000006 0.000781 -0.021436 8 H 0.001667 0.000006 -0.000029 0.000005 -0.021438 9 C -0.032187 0.001665 -0.001784 -0.001790 0.345192 10 H -0.001787 0.000006 -0.000136 0.000782 -0.021404 11 H -0.001791 0.000006 0.000780 -0.000137 -0.021421 12 H 0.001664 -0.000029 0.000005 0.000006 -0.021420 13 C 5.135807 0.377472 0.377508 0.377526 0.345255 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 -0.021434 17 P 0.345255 -0.021386 -0.021439 -0.021434 13.150087 Mulliken charges: 1 1 C -0.511150 2 H 0.193193 3 H 0.193191 4 H 0.193175 5 C -0.511121 6 H 0.193208 7 H 0.193248 8 H 0.193213 9 C -0.511160 10 H 0.193259 11 H 0.193241 12 H 0.193240 13 C -0.511126 14 H 0.193210 15 H 0.193212 16 H 0.193246 17 P 0.725920 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068410 5 C 0.068548 9 C 0.068580 13 C 0.068542 17 P 0.725920 Electronic spatial extent (au): = 603.2961 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= -0.0030 XY= 0.0000 XZ= 0.0010 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9215 YYY= 0.0276 ZZZ= 2.2395 XYY= -1.5182 XXY= -0.0047 XXZ= -0.9653 XZZ= -0.3925 YZZ= -0.0230 YYZ= -1.2908 XYZ= -0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.3754 YYYY= -235.0560 ZZZZ= -231.3212 XXXY= 0.0175 XXXZ= -4.3149 YYYX= -0.0939 YYYZ= 0.0252 ZZZX= -1.5263 ZZZY= -0.0669 XXYY= -79.4261 XXZZ= -83.0731 YYZZ= -81.2297 XXYZ= 0.0416 YYXZ= 5.8523 ZZXY= 0.0764 N-N= 2.626382462780D+02 E-N=-1.693492136068D+03 KE= 4.978516434473D+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 15.881651 4 O -10.376132 15.881999 5 O -10.376119 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 -0.890805 1.374073 13 O -0.890747 1.374024 14 O -0.733029 1.627686 15 O -0.633706 1.029704 16 O -0.633688 1.029732 17 O -0.633641 1.029756 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 -0.578703 1.048066 23 O -0.539314 1.381221 24 O -0.539266 1.381302 25 O -0.539238 1.381269 26 V -0.110203 1.504620 27 V -0.110130 1.504371 28 V -0.110007 1.504075 29 V -0.101486 0.893356 30 V -0.051200 2.726099 31 V -0.041305 0.829230 32 V -0.041278 0.829270 33 V -0.038246 0.863320 34 V -0.038190 0.863109 35 V -0.038143 0.862867 36 V 0.006343 1.142996 37 V 0.006360 1.143639 38 V 0.006386 1.143380 39 V 0.025536 1.012181 40 V 0.025540 1.012198 41 V 0.025570 1.012255 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 0.247594 1.735132 47 V 0.296719 1.650343 48 V 0.435722 1.924899 49 V 0.435825 1.924684 50 V 0.435931 1.925210 51 V 0.467424 1.878353 52 V 0.467496 1.878804 53 V 0.467515 1.878382 54 V 0.474037 1.859064 55 V 0.569726 1.891058 56 V 0.569727 1.891053 57 V 0.576624 1.779357 58 V 0.576788 1.779291 59 V 0.577054 1.779393 60 V 0.685379 2.264260 61 V 0.685483 2.264911 62 V 0.685551 2.265398 63 V 0.697355 2.477847 64 V 0.697375 2.477602 65 V 0.697417 2.477391 66 V 0.711093 2.552052 67 V 0.715963 2.658212 68 V 0.716094 2.657175 69 V 0.716095 2.657594 70 V 0.741010 2.421932 71 V 0.741036 2.422041 72 V 0.815936 2.752170 73 V 0.815998 2.751886 74 V 0.816014 2.752206 75 V 1.095260 2.253985 76 V 1.095554 2.254420 77 V 1.095828 2.254786 78 V 1.228199 2.454445 79 V 1.228246 2.454424 80 V 1.228249 2.454445 81 V 1.238547 2.315029 82 V 1.307098 2.553786 83 V 1.307105 2.553812 84 V 1.505073 2.728409 85 V 1.505597 2.729003 86 V 1.506141 2.729635 87 V 1.750844 3.727682 88 V 1.852352 2.841553 89 V 1.852386 2.841608 90 V 1.852388 2.841495 91 V 1.853354 2.835640 92 V 1.874376 3.113463 93 V 1.874378 3.113485 94 V 1.880118 3.197345 95 V 1.880127 3.197301 96 V 1.880203 3.197546 97 V 1.932710 3.277340 98 V 1.932748 3.277425 99 V 1.932761 3.277192 100 V 1.965027 3.590561 101 V 1.965105 3.591065 102 V 1.965134 3.591018 103 V 2.146611 3.208271 104 V 2.146638 3.208225 105 V 2.146738 3.208341 106 V 2.190687 3.327312 107 V 2.190783 3.327536 108 V 2.190836 3.327696 109 V 2.193772 3.378726 110 V 2.193809 3.378755 111 V 2.419806 3.507179 112 V 2.475194 3.540599 113 V 2.475242 3.540634 114 V 2.475323 3.540677 115 V 2.611249 3.783763 116 V 2.611277 3.783815 117 V 2.653520 3.780447 118 V 2.653540 3.780485 119 V 2.653648 3.780593 120 V 2.673650 3.825077 121 V 2.673810 3.825256 122 V 2.673850 3.825268 123 V 2.958066 5.191506 124 V 3.006319 4.925486 125 V 3.006342 4.925583 126 V 3.006379 4.925542 127 V 3.224527 5.072985 128 V 3.224568 5.073031 129 V 3.224590 5.073031 130 V 3.243243 5.075833 131 V 3.243271 5.075943 132 V 3.251581 5.055023 133 V 3.251605 5.055041 134 V 3.251628 5.055054 135 V 3.349609 10.516024 136 V 4.262455 9.986894 137 V 4.273277 10.004824 138 V 4.273320 10.004946 139 V 4.273356 10.004998 Total kinetic energy from orbitals= 4.978516434473D+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]+ NBO 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 -10.25531 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) 1.31658 -0.30272 6 C 1 px Ryd( 3p) 0.00089 0.50293 7 C 1 py Val( 2p) 1.31752 -0.30238 8 C 1 py Ryd( 3p) 0.00087 0.50345 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 2.12900 12 C 1 dxz Ryd( 3d) 0.00013 1.87091 13 C 1 dyz Ryd( 3d) 0.00018 1.96158 14 C 1 dx2y2 Ryd( 3d) 0.00070 2.22372 15 C 1 dz2 Ryd( 3d) 0.00139 2.04169 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 2.27175 19 H 2 py Ryd( 2p) 0.00023 2.60524 20 H 2 pz Ryd( 2p) 0.00015 2.21865 21 H 3 S Val( 1S) 0.70115 -0.07623 22 H 3 S Ryd( 2S) 0.00056 0.49626 23 H 3 px Ryd( 2p) 0.00010 2.27333 24 H 3 py Ryd( 2p) 0.00023 2.59891 25 H 3 pz Ryd( 2p) 0.00015 2.22339 26 H 4 S Val( 1S) 0.70119 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49632 28 H 4 px Ryd( 2p) 0.00031 2.79326 29 H 4 py Ryd( 2p) 0.00005 2.14038 30 H 4 pz Ryd( 2p) 0.00013 2.16228 31 C 5 S Cor( 1S) 1.99942 -10.25530 32 C 5 S Val( 2S) 1.20603 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00830 34 C 5 S Ryd( 4S) 0.00001 4.10815 35 C 5 px Val( 2p) 1.29669 -0.31096 36 C 5 px Ryd( 3p) 0.00121 0.49545 37 C 5 py Val( 2p) 1.24687 -0.33148 38 C 5 py Ryd( 3p) 0.00204 0.47688 39 C 5 pz Val( 2p) 1.30233 -0.30868 40 C 5 pz Ryd( 3p) 0.00112 0.49768 41 C 5 dxy Ryd( 3d) 0.00073 1.97930 42 C 5 dxz Ryd( 3d) 0.00044 1.91324 43 C 5 dyz Ryd( 3d) 0.00056 1.91723 44 C 5 dx2y2 Ryd( 3d) 0.00056 2.11936 45 C 5 dz2 Ryd( 3d) 0.00073 2.29789 46 H 6 S Val( 1S) 0.70114 -0.07630 47 H 6 S Ryd( 2S) 0.00056 0.49637 48 H 6 px Ryd( 2p) 0.00033 2.79709 49 H 6 py Ryd( 2p) 0.00008 2.12229 50 H 6 pz Ryd( 2p) 0.00007 2.17627 51 H 7 S Val( 1S) 0.70110 -0.07618 52 H 7 S Ryd( 2S) 0.00056 0.49618 53 H 7 px Ryd( 2p) 0.00006 2.13951 54 H 7 py Ryd( 2p) 0.00008 2.12230 55 H 7 pz Ryd( 2p) 0.00034 2.83390 56 H 8 S Val( 1S) 0.70114 -0.07623 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00010 2.26234 59 H 8 py Ryd( 2p) 0.00029 2.60547 60 H 8 pz Ryd( 2p) 0.00009 2.22792 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 0.50315 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 2.05269 72 C 9 dxz Ryd( 3d) 0.00029 1.84045 73 C 9 dyz Ryd( 3d) 0.00052 2.03796 74 C 9 dx2y2 Ryd( 3d) 0.00108 2.00935 75 C 9 dz2 Ryd( 3d) 0.00085 2.28649 76 H 10 S Val( 1S) 0.70109 -0.07620 77 H 10 S Ryd( 2S) 0.00056 0.49623 78 H 10 px Ryd( 2p) 0.00010 2.12286 79 H 10 py Ryd( 2p) 0.00005 2.14039 80 H 10 pz Ryd( 2p) 0.00033 2.83234 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 2.26082 84 H 11 py Ryd( 2p) 0.00023 2.59909 85 H 11 pz Ryd( 2p) 0.00009 2.23568 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 2.25921 89 H 12 py Ryd( 2p) 0.00023 2.60510 90 H 12 pz Ryd( 2p) 0.00009 2.23128 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) 1.29694 -0.31086 96 C 13 px Ryd( 3p) 0.00121 0.49554 97 C 13 py Val( 2p) 1.24593 -0.33187 98 C 13 py Ryd( 3p) 0.00206 0.47653 99 C 13 pz Val( 2p) 1.30302 -0.30840 100 C 13 pz Ryd( 3p) 0.00111 0.49794 101 C 13 dxy Ryd( 3d) 0.00072 1.97783 102 C 13 dxz Ryd( 3d) 0.00044 1.91454 103 C 13 dyz Ryd( 3d) 0.00055 1.91985 104 C 13 dx2y2 Ryd( 3d) 0.00057 2.11791 105 C 13 dz2 Ryd( 3d) 0.00073 2.29689 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 2.79759 109 H 14 py Ryd( 2p) 0.00008 2.12206 110 H 14 pz Ryd( 2p) 0.00007 2.17600 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 2.26327 114 H 15 py Ryd( 2p) 0.00029 2.59917 115 H 15 pz Ryd( 2p) 0.00009 2.23328 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 2.13977 119 H 16 py Ryd( 2p) 0.00008 2.12232 120 H 16 pz Ryd( 2p) 0.00034 2.83363 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 0.78285 136 P 17 dxz Ryd( 3d) 0.00632 0.71214 137 P 17 dyz Ryd( 3d) 0.00736 0.74647 138 P 17 dx2y2 Ryd( 3d) 0.00961 0.82104 139 P 17 dz2 Ryd( 3d) 0.01121 0.87417 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 0.29781 0.00000 0.70115 0.00104 0.70219 H 4 0.29776 0.00000 0.70119 0.00104 0.70224 C 5 -1.06016 1.99942 5.05192 0.00882 7.06016 H 6 0.29781 0.00000 0.70114 0.00104 0.70219 H 7 0.29786 0.00000 0.70110 0.00104 0.70214 H 8 0.29781 0.00000 0.70114 0.00104 0.70219 C 9 -1.06015 1.99942 5.05191 0.00882 7.06015 H 10 0.29787 0.00000 0.70109 0.00104 0.70213 H 11 0.29785 0.00000 0.70111 0.00104 0.70215 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 3.28858 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 0.3789 -0.0031 -0.7092 0.0018 0.3219 0.0216 -0.0152 0.0032 -0.0062 -0.0094 -0.0079 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0087 0.0169 -0.0110 2. (1.98389) BD ( 1) C 1 - H 3 ( 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 0.3812 -0.0031 0.7046 -0.0020 0.3294 0.0216 0.0152 0.0033 0.0064 -0.0093 -0.0078 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0088 -0.0168 -0.0112 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 0.8393 -0.0002 -0.0002 0.0001 -0.2144 -0.0220 0.0000 0.0026 0.0000 -0.0185 0.0090 ( 35.22%) 0.5935* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0203 0.0000 0.0085 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 -0.0785 0.0014 -0.0044 0.0001 0.8604 -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 0.0777 -0.0001 0.0000 0.0044 0.0000 0.0000 -0.8576 0.0013 -0.0001 0.0144 0.0008 -0.0006 -0.0912 5. (1.98384) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 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 0.0184 -0.2136 0.0091 0.0045 0.0110 -0.0029 -0.0149 0.0076 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0215 -0.0027 0.0038 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 0.0071 -0.0005 -0.0773 0.0102 -0.0028 0.0184 0.8627 0.0062 -0.0021 0.0060 0.0050 0.0006 -0.0191 ( 35.21%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0004 -0.0027 -0.0219 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 0.3784 -0.0110 -0.7102 -0.0165 0.3204 -0.0094 -0.0131 0.0099 -0.0111 -0.0042 -0.0043 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0075 0.0197 -0.0064 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 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 0.3813 -0.0070 0.7031 -0.0129 0.3267 -0.0060 0.0181 0.0084 0.0155 -0.0118 -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 -0.3795 0.0006 0.0000 -0.7008 0.0010 0.0000 -0.3261 0.0004 0.0574 0.0267 0.0493 -0.0374 -0.0263 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 -0.0799 -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 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0052 0.0001 -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 0.3825 0.0209 0.7046 -0.0019 0.3279 -0.0065 0.0086 0.0038 0.0141 -0.0108 -0.0050 ( 35.21%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0124 -0.0168 -0.0070 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 0.3803 0.0209 -0.7092 0.0019 0.3205 -0.0065 -0.0086 0.0037 -0.0139 -0.0110 -0.0053 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0123 0.0169 -0.0068 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 -0.2128 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 -0.8344 0.0012 0.0000 0.0002 0.0000 0.0000 0.2126 -0.0003 0.0000 0.0382 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 0.8398 0.0077 0.0003 -0.0185 -0.2124 0.0089 -0.0046 0.0109 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 0.0038 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 0.3797 -0.0109 0.7056 0.0166 0.3291 -0.0093 0.0130 0.0100 0.0113 -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 -0.0786 0.0101 -0.0069 -0.0185 0.8626 0.0060 0.0021 0.0061 -0.0047 0.0005 -0.0191 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0004 0.0029 -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 0.3791 -0.0069 -0.7077 0.0130 0.3192 -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 -0.3774 0.0006 0.0000 0.7054 -0.0010 0.0000 -0.3186 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 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 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( 61.14%)p 0.59( 36.11%)d 0.05( 2.75%) 0.0000 -0.0233 0.7795 0.0564 -0.0016 -0.0508 -0.0001 -0.0032 0.0183 0.5985 0.0002 -0.0268 -0.0014 0.0018 0.1638 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 -0.0001 0.0029 0.0003 -0.0070 -0.9539 0.0000 0.0001 -0.0006 -0.0844 -0.0007 0.2459 0.0005 -0.1441 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 -0.0969 -0.0005 -0.2714 -0.0020 -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 0.0679 -0.0001 0.0038 0.0283 -0.7485 0.0004 -0.0698 -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%)d11.94( 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%)p61.70( 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 0.0466 -0.0469 -0.2070 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. (0.00058) RY*( 1) H 3 s( 95.28%)p 0.05( 4.72%) -0.0018 0.9761 0.0467 0.0489 -0.2065 41. (0.00007) RY*( 2) H 3 s( 4.54%)p21.01( 95.46%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 -0.0361 0.0012 -0.2145 45. (0.00007) RY*( 2) H 4 s( 4.55%)p20.95( 95.45%) 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( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0080 -0.2566 -0.0150 -0.4901 -0.0070 -0.2339 0.1046 0.0477 0.0877 -0.0654 -0.0495 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0002 0.0063 0.0005 -0.0062 -0.8394 0.0033 0.4602 -0.0002 -0.0240 -0.1410 0.0031 -0.0168 -0.2501 0.0152 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 -0.0002 0.0061 0.0005 -0.0015 -0.1957 -0.0024 -0.3107 0.0065 0.8842 -0.0170 0.0460 0.1413 0.0161 0.2462 51. (0.00016) RY*( 4) C 5 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 -0.0125 0.3316 -0.0231 0.6118 -0.0107 0.2844 0.2779 0.1293 0.2385 -0.1812 -0.1276 52. (0.00003) RY*( 5) C 5 s( 28.36%)p 0.21( 5.99%)d 2.32( 65.65%) 53. (0.00001) RY*( 6) C 5 s( 0.81%)p 9.54( 7.70%)d99.99( 91.49%) 54. (0.00000) RY*( 7) C 5 s( 0.01%)p 1.00( 0.61%)d99.99( 99.38%) 55. (0.00001) RY*( 8) C 5 s( 4.85%)p 0.63( 3.06%)d19.00( 92.09%) 56. (0.00000) RY*( 9) C 5 s( 79.28%)p 0.02( 1.21%)d 0.25( 19.52%) 57. (0.00001) RY*(10) C 5 s( 2.27%)p 2.40( 5.45%)d40.65( 92.28%) 58. (0.00059) RY*( 1) H 6 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0445 0.1873 0.1014 59. (0.00006) RY*( 2) H 6 s( 3.42%)p28.20( 96.58%) 60. (0.00005) RY*( 3) H 6 s( 1.13%)p87.35( 98.87%) 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 0.1066 0.1873 0.0284 63. (0.00005) RY*( 2) H 7 s( 1.21%)p81.98( 98.79%) 64. (0.00006) RY*( 3) H 7 s( 3.34%)p28.92( 96.66%) 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 0.1273 0.1390 0.1088 67. (0.00006) RY*( 2) H 8 s( 2.29%)p42.74( 97.71%) 68. (0.00006) RY*( 3) H 8 s( 2.27%)p42.97( 97.73%) 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 0.5804 0.0000 0.0002 -0.0046 -0.1546 -0.0002 -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 0.0003 0.0000 0.0000 -0.0001 -0.0071 -0.9576 0.0000 -0.0002 0.2832 0.0005 0.0531 0.0012 0.0016 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 -0.0002 0.0055 0.0005 0.0019 0.2402 0.0000 -0.0002 0.0069 0.9269 -0.0005 -0.2013 -0.0019 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 0.1853 -0.0002 -0.1852 0.0000 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 7.70( 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 0.0004 -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 -0.1972 0.0480 0.0789 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 -0.1974 -0.0483 0.0784 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 -0.2554 0.0151 0.4933 -0.0069 -0.2284 -0.1046 0.0463 -0.0862 -0.0670 -0.0510 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 -0.8419 -0.0033 -0.4556 -0.0002 -0.0236 0.1425 0.0048 0.0183 -0.2490 0.0172 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.32%) 0.0000 -0.0002 0.0058 0.0004 -0.0014 -0.1897 0.0023 0.3044 0.0066 0.8877 0.0156 0.0454 -0.1463 0.0163 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 0.3296 0.0233 -0.6158 -0.0105 0.2779 -0.2781 0.1256 -0.2346 -0.1855 -0.1319 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 9.73( 7.72%)d99.99( 91.49%) 98. (0.00000) RY*( 7) C 13 s( 0.00%)p 1.00( 0.59%)d99.99( 99.40%) 99. (0.00001) RY*( 8) C 13 s( 4.74%)p 0.68( 3.22%)d19.41( 92.04%) 100. (0.00000) RY*( 9) C 13 s( 79.27%)p 0.02( 1.21%)d 0.25( 19.52%) 101. (0.00001) RY*(10) C 13 s( 2.40%)p 2.21( 5.30%)d38.47( 92.30%) 102. (0.00059) RY*( 1) H 14 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0438 -0.1886 0.0992 103. (0.00006) RY*( 2) H 14 s( 3.47%)p27.80( 96.53%) 104. (0.00005) RY*( 3) H 14 s( 1.08%)p91.17( 98.92%) 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 0.1267 -0.1406 0.1075 107. (0.00006) RY*( 2) H 15 s( 2.27%)p43.02( 97.73%) 108. (0.00006) RY*( 3) H 15 s( 2.29%)p42.69( 97.71%) 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 0.1062 -0.1879 0.0264 111. (0.00005) RY*( 2) H 16 s( 1.20%)p82.51( 98.80%) 112. (0.00006) RY*( 3) H 16 s( 3.35%)p28.85( 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 0.0003 0.0003 0.0000 0.1060 0.1225 0.0000 0.0011 0.0013 0.7525 0.0067 0.6383 0.0040 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 0.1199 0.0000 -0.0005 -0.0005 0.0000 0.0181 0.0213 -0.0020 0.4977 0.0024 -0.8522 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 0.0182 0.0207 0.0000 0.0010 0.0013 0.0000 -0.1044 -0.1211 0.0045 -0.1139 -0.0055 -0.0633 0.9781 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 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0061 0.8557 -0.0052 0.5003 0.1320 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 0.0000 0.0000 0.0000 -0.0001 -0.6468 -0.0024 0.7626 0.0023 0.0071 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 0.0244 0.0015 -0.0107 -0.1194 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 -0.0002 -0.0582 -0.0003 0.1042 -0.0209 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 -0.0930 -0.0004 -0.0789 -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 -0.3789 0.0031 0.7092 -0.0018 -0.3219 -0.0216 0.0152 -0.0032 0.0062 0.0094 0.0079 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0087 -0.0169 0.0110 125. (0.00439) BD*( 1) C 1 - H 3 ( 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 -0.3812 0.0031 -0.7046 0.0020 -0.3294 -0.0216 -0.0152 -0.0033 -0.0064 0.0093 0.0078 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0088 0.0168 0.0112 126. (0.00438) BD*( 1) C 1 - H 4 ( 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 -0.8393 0.0002 0.0002 -0.0001 0.2144 0.0220 0.0000 -0.0026 0.0000 0.0185 -0.0090 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0203 0.0000 -0.0085 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 0.0785 -0.0014 0.0044 -0.0001 -0.8604 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 -0.0777 0.0001 0.0000 -0.0044 0.0000 0.0000 0.8576 -0.0013 0.0001 -0.0144 -0.0008 0.0006 0.0912 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 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 -0.0184 0.2136 -0.0091 -0.0045 -0.0110 0.0029 0.0149 -0.0076 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0215 0.0027 -0.0038 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 -0.0071 0.0005 0.0773 -0.0102 0.0028 -0.0184 -0.8627 -0.0062 0.0021 -0.0060 -0.0050 -0.0006 0.0191 ( 64.79%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0004 0.0027 0.0219 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 -0.3784 0.0110 0.7102 0.0165 -0.3204 0.0094 0.0131 -0.0099 0.0111 0.0042 0.0043 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0075 -0.0197 0.0064 131. (0.04343) BD*( 1) C 5 - P 17 ( 40.43%) 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 -0.3813 0.0070 -0.7031 0.0129 -0.3267 0.0060 -0.0181 -0.0084 -0.0155 0.0118 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 0.3795 -0.0006 0.0000 0.7008 -0.0010 0.0000 0.3261 -0.0004 -0.0574 -0.0267 -0.0493 0.0374 0.0263 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 0.0799 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 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0052 -0.0001 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 -0.3825 -0.0209 -0.7046 0.0019 -0.3279 0.0065 -0.0086 -0.0038 -0.0141 0.0108 0.0050 ( 64.79%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0124 0.0168 0.0070 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 -0.3803 -0.0209 0.7092 -0.0019 -0.3205 0.0065 0.0086 -0.0037 0.0139 0.0110 0.0053 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0123 -0.0169 0.0068 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 0.2128 -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 0.8344 -0.0012 0.0000 -0.0002 0.0000 0.0000 -0.2126 0.0003 0.0000 -0.0382 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 -0.8398 -0.0077 -0.0003 0.0185 0.2124 -0.0089 0.0046 -0.0109 -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 -0.0038 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 -0.3797 0.0109 -0.7056 -0.0166 -0.3291 0.0093 -0.0130 -0.0100 -0.0113 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 0.0786 -0.0101 0.0069 0.0185 -0.8626 -0.0060 -0.0021 -0.0061 0.0047 -0.0005 0.0191 ( 64.79%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0004 -0.0029 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 -0.3791 0.0069 0.7077 -0.0130 -0.3192 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 0.3774 -0.0006 0.0000 -0.7054 0.0010 0.0000 0.3186 -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 67.8 298.1 66.8 298.0 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 67.2 61.6 66.2 61.7 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 75.3 180.0 74.3 180.0 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 75.9 180.3 76.4 181.3 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 175.1 358.2 175.5 346.9 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 68.5 297.7 69.1 296.8 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 174.3 2.9 173.3 2.5 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 67.9 61.1 68.4 60.1 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 68.5 298.6 68.9 299.6 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 76.0 179.7 76.5 178.8 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 67.9 62.1 68.5 63.0 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 174.9 9.1 175.2 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 /139. BD*( 1) C 13 - P 17 2.87 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 /135. BD*( 1) C 9 - P 17 2.88 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 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.21 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 /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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.87 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - 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 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.87 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /126. BD*( 1) C 1 - H 4 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 /128. BD*( 1) C 5 - H 6 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 /131. BD*( 1) C 5 - 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 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 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 /122. RY*( 9) P 17 0.80 10.49 0.082 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 1.98389 -0.69141 139(v) 2. BD ( 1) C 1 - H 3 1.98389 -0.69141 131(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69141 135(v) 4. BD ( 1) C 1 - P 17 1.98029 -0.78585 135(g),139(g),131(g),129(v) 138(v),132(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69143 135(v) 6. BD ( 1) C 5 - H 7 1.98387 -0.69145 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69145 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78603 135(g),139(g),127(g),137(v) 125(v),133(v) 9. BD ( 1) C 9 - H 10 1.98387 -0.69146 127(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69146 131(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 131(g),139(g),127(g),128(v) 136(v),126(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 131(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 135(g),131(g),127(g),130(v) 124(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25529 120(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25529 122(v),62(v),58(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),127(g),131(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 0.00094 0.65330 28. RY*( 3) C 1 0.00094 0.65388 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 1.87833 32. RY*( 7) C 1 0.00001 1.87814 33. RY*( 8) C 1 0.00000 2.05680 34. RY*( 9) C 1 0.00000 2.05776 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 0.00058 0.56820 41. RY*( 2) H 3 0.00007 2.06306 42. RY*( 3) H 3 0.00005 2.14038 43. RY*( 4) H 3 0.00000 2.81552 44. RY*( 1) H 4 0.00059 0.56839 45. RY*( 2) H 4 0.00007 2.06303 46. RY*( 3) H 4 0.00005 2.14038 47. RY*( 4) H 4 0.00000 2.81570 48. RY*( 1) C 5 0.00114 0.96539 49. RY*( 2) C 5 0.00094 0.65347 50. RY*( 3) C 5 0.00094 0.65409 51. RY*( 4) C 5 0.00016 0.83872 52. RY*( 5) C 5 0.00003 2.13107 53. RY*( 6) C 5 0.00001 1.99358 54. RY*( 7) C 5 0.00000 1.95592 55. RY*( 8) C 5 0.00001 1.88343 56. RY*( 9) C 5 0.00000 3.53238 57. RY*( 10) C 5 0.00001 2.19516 58. RY*( 1) H 6 0.00059 0.56846 59. RY*( 2) H 6 0.00006 2.08209 60. RY*( 3) H 6 0.00005 2.12115 61. RY*( 4) H 6 0.00000 2.81558 62. RY*( 1) H 7 0.00058 0.56818 63. RY*( 2) H 7 0.00005 2.11979 64. RY*( 3) H 7 0.00006 2.08357 65. RY*( 4) H 7 0.00000 2.81561 66. RY*( 1) H 8 0.00059 0.56844 67. RY*( 2) H 8 0.00006 2.10132 68. RY*( 3) H 8 0.00006 2.10188 69. RY*( 4) H 8 0.00000 2.81563 70. RY*( 1) C 9 0.00114 0.96541 71. RY*( 2) C 9 0.00094 0.65344 72. RY*( 3) C 9 0.00094 0.65389 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 1.75429 76. RY*( 7) C 9 0.00001 1.87806 77. RY*( 8) C 9 0.00000 2.05723 78. RY*( 9) C 9 0.00000 3.62346 79. RY*( 10) C 9 0.00000 2.24682 80. RY*( 1) H 10 0.00058 0.56829 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 0.56852 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 2.13108 97. RY*( 6) C 13 0.00001 1.99286 98. RY*( 7) C 13 0.00000 1.95681 99. RY*( 8) C 13 0.00001 1.88280 100. RY*( 9) C 13 0.00000 3.53235 101. RY*( 10) C 13 0.00001 2.19566 102. RY*( 1) H 14 0.00059 0.56845 103. RY*( 2) H 14 0.00006 2.08132 104. RY*( 3) H 14 0.00005 2.12192 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 2.10154 108. RY*( 3) H 15 0.00006 2.10166 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 2.11995 112. RY*( 3) H 16 0.00006 2.08341 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 0.27757 125. BD*( 1) C 1 - H 3 0.00439 0.27757 126. BD*( 1) C 1 - H 4 0.00438 0.27762 127. BD*( 1) C 1 - P 17 0.04342 0.03195 128. BD*( 1) C 5 - H 6 0.00439 0.27750 129. BD*( 1) C 5 - H 7 0.00439 0.27765 130. BD*( 1) C 5 - H 8 0.00439 0.27760 131. BD*( 1) C 5 - P 17 0.04343 0.03210 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-CX1-29-10-2\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\13-O ct-2013\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[P(CH 3)4]+ NBO\\1,1\C,0,0.90032807,-0.90904907,0.000019\H,0,0.54054604,-1.4 3220311,0.89015407\H,0,0.54050304,-1.43223511,-0.89007907\H,0,1.993606 15,-0.91716607,-0.000004\C,0,0.90081807,1.65963813,1.48320611\H,0,1.99 414315,1.66371413,1.48993412\H,0,0.54117304,2.69208221,1.49183811\H,0, 0.54112504,1.14974209,2.38096718\C,0,-1.52229811,0.80325406,-0.00002\H ,0,-1.89590514,1.83076614,0.000018\H,0,-1.89466714,0.28918902,-0.89021 707\H,0,-1.89468215,0.28911202,0.89012507\C,0,0.90084707,1.65962012,-1 .48320511\H,0,1.99417115,1.66533713,-1.48897611\H,0,0.54271304,1.14862 009,-2.38096218\H,0,0.53965204,2.6915142,-1.49279911\P,0,0.29432002,0. 80380106,0.\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.8269937\RMSD=2 .325e-09\Dipole=-0.000427,0.0003954,0.0000021\Quadrupole=0.0027135,-0. 0015721,-0.0011414,0.0019847,0.0000144,-0.0000002\PG=C01 [X(C4H12P1)]\ \@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 52.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 15:01:23 2013.