Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88859/Gau-22270.inp" -scrdir="/home/scan-user-1/run/88859/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22271. 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 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6622936.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------------ Optimisation P(CH3)4plus ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.81542 1.57543 0.00005 H 1.443 2.60334 0.00208 H 1.44264 1.06333 -0.89106 H 1.44272 1.05985 0.88918 C 4.23717 2.43423 -1.48151 C 4.2373 2.42868 1.48461 C 4.23703 -0.13738 -0.00326 H 3.87707 1.92621 -2.38014 H 3.87653 3.46632 -1.48721 H 5.33042 2.43895 -1.48898 H 3.87696 1.91751 2.38135 H 5.33055 2.43304 1.4922 H 3.87698 3.46084 1.49401 H 5.33029 -0.1463 -0.00363 H 3.87693 -0.66151 0.88606 H 3.87635 -0.65837 -0.8942 P 3.63181 1.57518 -0.00003 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.815419 1.575431 0.000049 2 1 0 1.442999 2.603336 0.002079 3 1 0 1.442639 1.063334 -0.891062 4 1 0 1.442716 1.059848 0.889181 5 6 0 4.237170 2.434233 -1.481514 6 6 0 4.237297 2.428676 1.484610 7 6 0 4.237028 -0.137380 -0.003262 8 1 0 3.877066 1.926206 -2.380136 9 1 0 3.876534 3.466317 -1.487213 10 1 0 5.330422 2.438954 -1.488983 11 1 0 3.876956 1.917509 2.381353 12 1 0 5.330551 2.433038 1.492196 13 1 0 3.876975 3.460842 1.494013 14 1 0 5.330287 -0.146301 -0.003632 15 1 0 3.876927 -0.661513 0.886062 16 1 0 3.876349 -0.658367 -0.894198 17 15 0 3.631812 1.575176 -0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093292 1.780255 0.000000 4 H 1.093293 1.780254 1.780246 0.000000 5 C 2.966049 3.168128 3.168186 3.913835 0.000000 6 C 2.966048 3.168044 3.913833 3.168266 2.966129 7 C 2.966129 3.913841 3.168361 3.168279 2.966213 8 H 3.168393 3.472483 2.981329 4.167142 1.093292 9 H 3.167900 2.980741 3.471825 4.166751 1.093292 10 H 3.913839 4.166815 4.167097 4.761497 1.093288 11 H 3.168211 3.472096 4.167039 2.981222 3.913885 12 H 3.913840 4.166835 4.761498 4.167078 3.168349 13 H 3.168078 2.980843 4.166848 3.472205 3.168190 14 H 3.913907 4.761465 4.167080 4.167148 3.168311 15 H 3.168399 4.167094 3.472611 2.981355 3.913928 16 H 3.168117 4.166919 2.981142 3.472070 3.168486 17 P 1.816393 2.418268 2.418346 2.418347 1.816379 6 7 8 9 10 6 C 0.000000 7 C 2.966211 0.000000 8 H 3.913886 3.168200 0.000000 9 H 3.168372 3.913911 1.780240 0.000000 10 H 3.168167 3.168655 1.780255 1.780244 0.000000 11 H 1.093291 3.168376 4.761497 4.167086 4.167010 12 H 1.093289 3.168475 4.167068 3.472565 2.981185 13 H 1.093292 3.913908 4.167030 2.981231 3.472035 14 H 3.168596 1.093295 3.472018 4.167184 2.981579 15 H 3.168185 1.093291 4.167054 4.761451 4.167299 16 H 3.913930 1.093290 2.981280 4.167096 3.472966 17 P 1.816378 1.816355 2.418321 2.418267 2.418340 11 12 13 14 15 11 H 0.000000 12 H 1.780255 0.000000 13 H 1.780238 1.780244 0.000000 14 H 3.472699 2.981693 4.167318 0.000000 15 H 2.981149 3.472271 4.166943 1.780240 0.000000 16 H 4.167058 4.167297 4.761453 1.780240 1.780263 17 P 2.418320 2.418342 2.418265 2.418329 2.418268 16 17 16 H 0.000000 17 P 2.418274 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091593 3.3090364 3.3089158 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6810733289 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 off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827011720 A.U. after 11 cycles NFock= 11 Conv=0.65D-09 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11002 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43578 0.43579 0.43581 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57687 0.57690 0.57693 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71620 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09566 Alpha virt. eigenvalues -- 1.09570 1.09574 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50571 1.50577 Alpha virt. eigenvalues -- 1.50585 1.75111 1.85231 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87434 1.88006 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93272 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14681 2.14681 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47510 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67387 Alpha virt. eigenvalues -- 2.67388 2.67389 2.95829 3.00655 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22460 3.22460 3.22460 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27344 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 1 1 C 1S 0.00000 -0.08900 -0.00077 -0.54223 0.82703 2 2S 0.00007 -0.00443 -0.00004 -0.02724 0.04195 3 2PX 0.00009 -0.00005 0.00000 -0.00025 0.00033 4 2PY 0.00000 0.00005 0.00000 -0.00002 -0.00001 5 2PZ 0.00000 0.00000 0.00005 0.00000 0.00000 6 3S 0.00069 0.00096 0.00001 0.00773 -0.01460 7 3PX -0.00007 -0.00030 0.00000 -0.00006 -0.00252 8 3PY 0.00000 -0.00019 0.00000 0.00006 0.00002 9 3PZ 0.00000 0.00000 -0.00021 0.00000 0.00000 10 4XX -0.00018 0.00080 0.00001 0.00499 -0.00779 11 4YY 0.00002 0.00081 0.00001 0.00488 -0.00739 12 4ZZ 0.00002 0.00081 0.00001 0.00488 -0.00739 13 4XY 0.00000 0.00005 0.00000 -0.00002 -0.00001 14 4XZ 0.00000 0.00000 0.00005 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00007 0.00000 0.00000 0.00011 -0.00005 17 2S -0.00033 0.00025 0.00000 -0.00160 0.00119 18 3PX -0.00003 0.00007 0.00000 -0.00002 -0.00005 19 3PY 0.00003 -0.00004 0.00000 -0.00010 0.00021 20 3PZ 0.00000 0.00000 0.00003 0.00000 0.00000 21 3 H 1S -0.00007 0.00004 0.00003 0.00010 -0.00005 22 2S -0.00033 -0.00062 -0.00053 -0.00131 0.00128 23 3PX -0.00003 -0.00004 -0.00007 0.00001 -0.00004 24 3PY -0.00001 0.00003 -0.00003 0.00005 -0.00010 25 3PZ -0.00002 -0.00001 -0.00001 0.00010 -0.00017 26 4 H 1S -0.00007 0.00004 -0.00003 0.00010 -0.00005 27 2S -0.00033 -0.00062 0.00053 -0.00131 0.00128 28 3PX -0.00003 -0.00004 0.00007 0.00001 -0.00004 29 3PY -0.00001 0.00003 0.00003 0.00005 -0.00010 30 3PZ 0.00002 0.00001 -0.00001 -0.00010 0.00017 31 5 C 1S 0.00000 -0.20172 0.70318 0.57091 0.35331 32 2S 0.00007 -0.01011 0.03546 0.02890 0.01806 33 2PX -0.00003 0.00001 -0.00009 -0.00012 -0.00002 34 2PY -0.00004 0.00009 -0.00013 -0.00012 -0.00007 35 2PZ 0.00007 -0.00006 0.00027 0.00018 0.00011 36 3S 0.00069 0.00273 -0.01100 -0.00968 -0.00719 37 3PX 0.00002 0.00013 0.00022 0.00060 0.00057 38 3PY 0.00003 -0.00008 0.00031 0.00067 0.00096 39 3PZ -0.00006 -0.00020 -0.00074 -0.00104 -0.00162 40 4XX 0.00000 0.00183 -0.00635 -0.00511 -0.00318 41 4YY -0.00002 0.00179 -0.00638 -0.00516 -0.00318 42 4ZZ -0.00011 0.00186 -0.00643 -0.00530 -0.00330 43 4XY -0.00004 0.00000 -0.00005 -0.00002 -0.00005 44 4XZ 0.00006 -0.00003 0.00007 0.00005 0.00010 45 4YZ 0.00009 0.00001 0.00011 0.00011 0.00010 46 6 C 1S 0.00000 -0.20117 -0.70101 0.57349 0.35375 47 2S 0.00007 -0.01008 -0.03535 0.02903 0.01808 48 2PX -0.00003 0.00001 0.00009 -0.00012 -0.00002 49 2PY -0.00004 0.00008 0.00013 -0.00012 -0.00007 50 2PZ -0.00007 0.00006 0.00027 -0.00018 -0.00011 51 3S 0.00069 0.00272 0.01096 -0.00972 -0.00720 52 3PX 0.00002 0.00013 -0.00022 0.00060 0.00057 53 3PY 0.00003 -0.00008 -0.00031 0.00067 0.00095 54 3PZ 0.00006 0.00020 -0.00074 0.00105 0.00162 55 4XX 0.00000 0.00183 0.00633 -0.00514 -0.00318 56 4YY -0.00002 0.00179 0.00636 -0.00518 -0.00319 57 4ZZ -0.00011 0.00186 0.00641 -0.00532 -0.00330 58 4XY -0.00004 0.00000 0.00005 -0.00002 -0.00005 59 4XZ -0.00006 0.00003 0.00007 -0.00005 -0.00010 60 4YZ -0.00009 -0.00001 0.00011 -0.00011 -0.00010 61 7 C 1S 0.00000 0.94700 0.00080 0.19249 0.22816 62 2S 0.00007 0.04782 0.00004 0.00982 0.01175 63 2PX -0.00003 -0.00013 0.00000 -0.00007 0.00000 64 2PY 0.00008 0.00039 0.00000 0.00005 0.00007 65 2PZ 0.00000 0.00000 0.00005 0.00000 0.00000 66 3S 0.00069 -0.01524 -0.00001 -0.00376 -0.00523 67 3PX 0.00002 0.00049 0.00000 0.00049 0.00053 68 3PY -0.00007 -0.00143 0.00000 -0.00081 -0.00174 69 3PZ 0.00000 0.00000 -0.00020 0.00000 0.00000 70 4XX 0.00000 -0.00853 -0.00001 -0.00170 -0.00205 71 4YY -0.00016 -0.00878 -0.00001 -0.00185 -0.00219 72 4ZZ 0.00002 -0.00849 -0.00001 -0.00171 -0.00201 73 4XY 0.00007 0.00012 0.00000 0.00001 0.00009 74 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00005 0.00000 0.00000 76 8 H 1S -0.00007 0.00006 -0.00008 -0.00007 0.00002 77 2S -0.00033 -0.00089 0.00116 0.00137 0.00014 78 3PX 0.00000 0.00000 -0.00006 -0.00008 -0.00002 79 3PY 0.00000 0.00005 -0.00008 -0.00008 -0.00006 80 3PZ -0.00004 -0.00002 -0.00015 -0.00005 -0.00010 81 9 H 1S -0.00007 0.00001 -0.00010 -0.00005 0.00002 82 2S -0.00033 -0.00002 0.00169 0.00108 0.00005 83 3PX 0.00000 0.00001 -0.00006 -0.00008 -0.00002 84 3PY 0.00004 -0.00008 0.00012 0.00011 0.00012 85 3PZ -0.00001 0.00004 0.00006 0.00001 -0.00001 86 10 H 1S -0.00007 0.00006 -0.00010 -0.00003 0.00000 87 2S -0.00033 -0.00080 0.00169 0.00053 0.00050 88 3PX 0.00003 -0.00002 0.00014 0.00017 0.00008 89 3PY 0.00001 0.00004 -0.00001 0.00000 -0.00002 90 3PZ -0.00001 -0.00002 0.00006 -0.00003 0.00003 91 11 H 1S -0.00007 0.00006 0.00008 -0.00007 0.00002 92 2S -0.00033 -0.00089 -0.00116 0.00137 0.00014 93 3PX 0.00000 0.00000 0.00006 -0.00008 -0.00002 94 3PY 0.00000 0.00005 0.00008 -0.00008 -0.00006 95 3PZ 0.00004 0.00002 -0.00015 0.00005 0.00010 96 12 H 1S -0.00007 0.00006 0.00010 -0.00003 0.00000 97 2S -0.00033 -0.00080 -0.00169 0.00053 0.00050 98 3PX 0.00003 -0.00002 -0.00013 0.00017 0.00008 99 3PY 0.00001 0.00004 0.00001 0.00000 -0.00002 100 3PZ 0.00001 0.00002 0.00006 0.00003 -0.00003 101 13 H 1S -0.00007 0.00001 0.00010 -0.00005 0.00002 102 2S -0.00033 -0.00002 -0.00169 0.00109 0.00005 103 3PX 0.00000 0.00001 0.00006 -0.00008 -0.00002 104 3PY 0.00004 -0.00008 -0.00012 0.00011 0.00012 105 3PZ 0.00001 -0.00004 0.00006 -0.00001 0.00001 106 14 H 1S -0.00007 -0.00012 0.00000 0.00003 0.00002 107 2S -0.00033 0.00196 0.00000 -0.00039 0.00020 108 3PX 0.00003 0.00020 0.00000 0.00010 0.00006 109 3PY -0.00002 0.00005 0.00000 -0.00006 0.00002 110 3PZ 0.00000 0.00000 0.00003 0.00000 0.00000 111 15 H 1S -0.00007 -0.00011 -0.00003 -0.00001 0.00004 112 2S -0.00033 0.00188 0.00053 0.00046 -0.00016 113 3PX 0.00000 -0.00009 0.00000 -0.00005 -0.00001 114 3PY -0.00003 -0.00006 0.00007 0.00000 -0.00005 115 3PZ 0.00002 0.00019 -0.00001 0.00002 0.00007 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0.09545 118 3PX 0.00000 0.00000 0.00017 119 3PY 0.00000 0.00000 0.00000 0.00027 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 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 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00025 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00000 0.00003 -0.00001 127 3PX -0.00005 -0.00018 0.00000 0.00001 0.00000 128 3PY -0.00123 -0.00919 0.00001 0.00020 -0.00001 129 3PZ -0.00002 -0.00103 0.00000 0.00002 0.00000 130 4S -0.00215 -0.00431 0.00001 0.00001 -0.00003 131 4PX -0.00048 -0.00074 0.00002 0.00000 -0.00001 132 4PY -0.00194 -0.00352 0.00001 0.00006 -0.00003 133 4PZ 0.00244 0.00362 0.00000 0.00006 0.00000 134 5XX -0.00001 -0.00022 0.00000 0.00000 0.00000 135 5YY 0.00006 -0.00020 0.00000 0.00001 0.00000 136 5ZZ 0.00001 0.00046 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00011 0.00000 0.00000 0.00000 138 5XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 139 5YZ 0.00015 0.00069 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.14821 2.28869 123 2PX 0.00000 0.00000 2.04480 124 2PY 0.00000 0.00000 0.00000 2.04480 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.04480 126 3S -0.00004 -0.07692 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.04118 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.04118 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04118 130 4S 0.00143 -0.03920 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 0.91172 127 3PX 0.00000 0.51056 128 3PY 0.00000 0.00000 0.51056 129 3PZ 0.00000 0.00000 0.00000 0.51056 130 4S 0.19953 0.00000 0.00000 0.00000 0.08832 131 4PX 0.00000 0.05783 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.05783 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05783 0.00000 134 5XX -0.00854 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 -0.00120 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 0.04358 132 4PY 0.00000 0.04360 133 4PZ 0.00000 0.00000 0.04359 134 5XX 0.00000 0.00000 0.00000 0.01662 135 5YY 0.00000 0.00000 0.00000 -0.00228 0.01406 136 5ZZ 0.00000 0.00000 0.00000 -0.00228 -0.00143 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 0.01406 137 5XY 0.00000 0.00882 138 5XZ 0.00000 0.00000 0.00882 139 5YZ 0.00000 0.00000 0.00000 0.01223 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68069 3 2PX 0.65790 4 2PY 0.73838 5 2PZ 0.73839 6 3S 0.69085 7 3PX 0.27987 8 3PY 0.37220 9 3PZ 0.37222 10 4XX -0.00468 11 4YY -0.00842 12 4ZZ -0.00842 13 4XY 0.00217 14 4XZ 0.00218 15 4YZ 0.00569 16 2 H 1S 0.51537 17 2S 0.27859 18 3PX 0.00347 19 3PY 0.00712 20 3PZ 0.00224 21 3 H 1S 0.51537 22 2S 0.27859 23 3PX 0.00347 24 3PY 0.00345 25 3PZ 0.00591 26 4 H 1S 0.51537 27 2S 0.27859 28 3PX 0.00347 29 3PY 0.00347 30 3PZ 0.00589 31 5 C 1S 1.99197 32 2S 0.68069 33 2PX 0.72946 34 2PY 0.72038 35 2PZ 0.68485 36 3S 0.69085 37 3PX 0.36196 38 3PY 0.35155 39 3PZ 0.31078 40 4XX -0.00722 41 4YY -0.00812 42 4ZZ -0.00702 43 4XY 0.00317 44 4XZ 0.00273 45 4YZ 0.00498 46 6 C 1S 1.99197 47 2S 0.68069 48 2PX 0.72945 49 2PY 0.72061 50 2PZ 0.68462 51 3S 0.69085 52 3PX 0.36195 53 3PY 0.35182 54 3PZ 0.31052 55 4XX -0.00722 56 4YY -0.00812 57 4ZZ -0.00701 58 4XY 0.00317 59 4XZ 0.00273 60 4YZ 0.00498 61 7 C 1S 1.99197 62 2S 0.68069 63 2PX 0.72946 64 2PY 0.66684 65 2PZ 0.73839 66 3S 0.69084 67 3PX 0.36196 68 3PY 0.29012 69 3PZ 0.37220 70 4XX -0.00722 71 4YY -0.00622 72 4ZZ -0.00842 73 4XY 0.00251 74 4XZ 0.00339 75 4YZ 0.00448 76 8 H 1S 0.51537 77 2S 0.27858 78 3PX 0.00282 79 3PY 0.00340 80 3PZ 0.00661 81 9 H 1S 0.51537 82 2S 0.27859 83 3PX 0.00282 84 3PY 0.00750 85 3PZ 0.00251 86 10 H 1S 0.51537 87 2S 0.27858 88 3PX 0.00799 89 3PY 0.00233 90 3PZ 0.00251 91 11 H 1S 0.51537 92 2S 0.27858 93 3PX 0.00282 94 3PY 0.00341 95 3PZ 0.00659 96 12 H 1S 0.51537 97 2S 0.27858 98 3PX 0.00799 99 3PY 0.00233 100 3PZ 0.00251 101 13 H 1S 0.51537 102 2S 0.27858 103 3PX 0.00282 104 3PY 0.00750 105 3PZ 0.00251 106 14 H 1S 0.51537 107 2S 0.27858 108 3PX 0.00799 109 3PY 0.00260 110 3PZ 0.00224 111 15 H 1S 0.51537 112 2S 0.27858 113 3PX 0.00282 114 3PY 0.00411 115 3PZ 0.00589 116 16 H 1S 0.51537 117 2S 0.27858 118 3PX 0.00282 119 3PY 0.00410 120 3PZ 0.00591 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21062 127 3PX 0.79624 128 3PY 0.79625 129 3PZ 0.79624 130 4S 0.14936 131 4PX 0.13206 132 4PY 0.13207 133 4PZ 0.13207 134 5XX 0.02478 135 5YY 0.01876 136 5ZZ 0.01875 137 5XY 0.03351 138 5XZ 0.03351 139 5YZ 0.04558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135751 0.377512 0.377515 0.377515 -0.032272 -0.032272 2 H 0.377512 0.484065 -0.016360 -0.016360 -0.001796 -0.001796 3 H 0.377515 -0.016360 0.484057 -0.016360 -0.001795 0.001668 4 H 0.377515 -0.016360 -0.016360 0.484057 0.001668 -0.001795 5 C -0.032272 -0.001796 -0.001795 0.001668 5.135742 -0.032266 6 C -0.032272 -0.001796 0.001668 -0.001795 -0.032266 5.135742 7 C -0.032268 0.001668 -0.001795 -0.001794 -0.032262 -0.032262 8 H -0.001794 -0.000137 0.000785 0.000006 0.377515 0.001668 9 H -0.001797 0.000786 -0.000137 0.000006 0.377511 -0.001795 10 H 0.001668 0.000006 0.000006 -0.000029 0.377517 -0.001795 11 H -0.001795 -0.000137 0.000006 0.000785 0.001668 0.377514 12 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.377517 13 H -0.001796 0.000786 0.000006 -0.000137 -0.001796 0.377511 14 H 0.001668 -0.000029 0.000006 0.000006 -0.001795 -0.001793 15 H -0.001795 0.000006 -0.000137 0.000785 0.001668 -0.001796 16 H -0.001796 0.000006 0.000785 -0.000137 -0.001795 0.001668 17 P 0.345296 -0.021434 -0.021435 -0.021435 0.345291 0.345291 7 8 9 10 11 12 1 C -0.032268 -0.001794 -0.001797 0.001668 -0.001795 0.001668 2 H 0.001668 -0.000137 0.000786 0.000006 -0.000137 0.000006 3 H -0.001795 0.000785 -0.000137 0.000006 0.000006 -0.000029 4 H -0.001794 0.000006 0.000006 -0.000029 0.000785 0.000006 5 C -0.032262 0.377515 0.377511 0.377517 0.001668 -0.001795 6 C -0.032262 0.001668 -0.001795 -0.001795 0.377514 0.377517 7 C 5.135733 -0.001796 0.001668 -0.001793 -0.001795 -0.001794 8 H -0.001796 0.484053 -0.016362 -0.016359 -0.000029 0.000006 9 H 0.001668 -0.016362 0.484061 -0.016361 0.000006 -0.000137 10 H -0.001793 -0.016359 -0.016361 0.484053 0.000006 0.000785 11 H -0.001795 -0.000029 0.000006 0.000006 0.484053 -0.016359 12 H -0.001794 0.000006 -0.000137 0.000785 -0.016359 0.484053 13 H 0.001668 0.000006 0.000785 -0.000137 -0.016362 -0.016361 14 H 0.377515 -0.000137 0.000006 0.000785 -0.000137 0.000784 15 H 0.377513 0.000006 -0.000029 0.000006 0.000785 -0.000137 16 H 0.377514 0.000785 0.000006 -0.000137 0.000006 0.000006 17 P 0.345287 -0.021434 -0.021431 -0.021438 -0.021433 -0.021438 13 14 15 16 17 1 C -0.001796 0.001668 -0.001795 -0.001796 0.345296 2 H 0.000786 -0.000029 0.000006 0.000006 -0.021434 3 H 0.000006 0.000006 -0.000137 0.000785 -0.021435 4 H -0.000137 0.000006 0.000785 -0.000137 -0.021435 5 C -0.001796 -0.001795 0.001668 -0.001795 0.345291 6 C 0.377511 -0.001793 -0.001796 0.001668 0.345291 7 C 0.001668 0.377515 0.377513 0.377514 0.345287 8 H 0.000006 -0.000137 0.000006 0.000785 -0.021434 9 H 0.000785 0.000006 -0.000029 0.000006 -0.021431 10 H -0.000137 0.000785 0.000006 -0.000137 -0.021438 11 H -0.016362 -0.000137 0.000785 0.000006 -0.021433 12 H -0.016361 0.000784 -0.000137 0.000006 -0.021438 13 H 0.484061 0.000006 0.000006 -0.000029 -0.021431 14 H 0.000006 0.484051 -0.016361 -0.016361 -0.021436 15 H 0.000006 -0.016361 0.484051 -0.016359 -0.021433 16 H -0.000029 -0.016361 -0.016359 0.484050 -0.021432 17 P -0.021431 -0.021436 -0.021433 -0.021432 13.150634 Mulliken charges: 1 1 C -0.511008 2 H 0.193212 3 H 0.193216 4 H 0.193216 5 C -0.511010 6 C -0.511010 7 C -0.511008 8 H 0.193220 9 H 0.193217 10 H 0.193219 11 H 0.193219 12 H 0.193219 13 H 0.193217 14 H 0.193224 15 H 0.193222 16 H 0.193223 17 P 0.725413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068636 5 C 0.068645 6 C 0.068645 7 C 0.068661 17 P 0.725413 Electronic spatial extent (au): = 3401.1996 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 17.4442 Y= 7.5660 Z= -0.0001 Tot= 19.0144 Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.0892 YY= -19.3454 ZZ= -31.2639 XY= 27.4779 XZ= -0.0005 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.2625 YY= -13.1720 ZZ= -25.0905 XY= 27.4779 XZ= -0.0005 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -112.8373 YYY= -130.5901 ZZZ= 0.0122 XYY= -69.1120 XXY= 50.5451 XXZ= -0.0010 XZZ= -112.3968 YZZ= -47.6279 YYZ= -0.0089 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1902.8989 YYYY= -681.1375 ZZZZ= -235.0195 XXXY= -177.7463 XXXZ= 0.0017 YYYX= -474.4328 YYYZ= -0.0403 ZZZX= 0.0758 ZZZY= 0.0178 XXYY= -406.6943 XXZZ= -486.3162 YYZZ= -150.8164 XXYZ= -0.0006 YYXZ= -0.0626 ZZXY= -165.5900 N-N= 2.626810733289D+02 E-N=-1.693579286498D+03 KE= 4.978542928399D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342845 106.043707 2 O -10.376117 15.881682 3 O -10.376114 15.881640 4 O -10.376112 15.881770 5 O -10.376108 15.882276 6 O -6.808263 15.682455 7 O -4.969805 14.704871 8 O -4.969805 14.704870 9 O -4.969805 14.704867 10 O -0.992753 1.499409 11 O -0.890864 1.374179 12 O -0.890857 1.374180 13 O -0.890850 1.374180 14 O -0.733002 1.627670 15 O -0.633756 1.029736 16 O -0.633753 1.029735 17 O -0.633749 1.029738 18 O -0.602266 0.965647 19 O -0.602266 0.965646 20 O -0.578766 1.048139 21 O -0.578763 1.048141 22 O -0.578762 1.048143 23 O -0.539291 1.381479 24 O -0.539285 1.381489 25 O -0.539277 1.381499 26 V -0.110050 1.504206 27 V -0.110038 1.504160 28 V -0.110024 1.504107 29 V -0.101534 0.893003 30 V -0.050979 2.726513 31 V -0.041282 0.829339 32 V -0.041281 0.829339 33 V -0.038245 0.863007 34 V -0.038238 0.862970 35 V -0.038233 0.862939 36 V 0.006378 1.143548 37 V 0.006379 1.143576 38 V 0.006379 1.143627 39 V 0.025567 1.012205 40 V 0.025569 1.012213 41 V 0.025573 1.012216 42 V 0.197221 1.952092 43 V 0.197225 1.952072 44 V 0.197233 1.952026 45 V 0.247607 1.735058 46 V 0.247607 1.735060 47 V 0.296742 1.650480 48 V 0.435776 1.925051 49 V 0.435789 1.925071 50 V 0.435808 1.925097 51 V 0.467377 1.878527 52 V 0.467382 1.878474 53 V 0.467384 1.878510 54 V 0.474044 1.859476 55 V 0.569660 1.890947 56 V 0.569661 1.890949 57 V 0.576871 1.779489 58 V 0.576897 1.779494 59 V 0.576930 1.779499 60 V 0.685459 2.264856 61 V 0.685474 2.264952 62 V 0.685481 2.265019 63 V 0.697367 2.477546 64 V 0.697369 2.477508 65 V 0.697373 2.477488 66 V 0.711066 2.552099 67 V 0.716204 2.658000 68 V 0.716213 2.657909 69 V 0.716223 2.657845 70 V 0.741098 2.422215 71 V 0.741100 2.422220 72 V 0.816151 2.752787 73 V 0.816158 2.752758 74 V 0.816163 2.752742 75 V 1.095660 2.254629 76 V 1.095704 2.254691 77 V 1.095738 2.254743 78 V 1.228248 2.454554 79 V 1.228253 2.454556 80 V 1.228254 2.454552 81 V 1.238407 2.314766 82 V 1.307242 2.554043 83 V 1.307243 2.554044 84 V 1.505708 2.729258 85 V 1.505772 2.729331 86 V 1.505853 2.729424 87 V 1.751114 3.728108 88 V 1.852312 2.841548 89 V 1.852315 2.841550 90 V 1.852316 2.841549 91 V 1.853294 2.835618 92 V 1.874335 3.113404 93 V 1.874335 3.113405 94 V 1.880064 3.197174 95 V 1.880070 3.197184 96 V 1.880077 3.197198 97 V 1.932724 3.277253 98 V 1.932726 3.277248 99 V 1.932730 3.277244 100 V 1.965387 3.591673 101 V 1.965389 3.591660 102 V 1.965393 3.591703 103 V 2.146806 3.208599 104 V 2.146815 3.208603 105 V 2.146829 3.208617 106 V 2.191080 3.327932 107 V 2.191089 3.327971 108 V 2.191090 3.327964 109 V 2.194092 3.379249 110 V 2.194095 3.379253 111 V 2.419661 3.507182 112 V 2.475092 3.540477 113 V 2.475095 3.540470 114 V 2.475097 3.540477 115 V 2.611362 3.783955 116 V 2.611363 3.783956 117 V 2.653663 3.780602 118 V 2.653667 3.780603 119 V 2.653680 3.780616 120 V 2.673873 3.825384 121 V 2.673884 3.825394 122 V 2.673895 3.825402 123 V 2.958285 5.191247 124 V 3.006547 4.925799 125 V 3.006555 4.925803 126 V 3.006557 4.925796 127 V 3.224597 5.073289 128 V 3.224597 5.073286 129 V 3.224600 5.073291 130 V 3.243345 5.076156 131 V 3.243347 5.076164 132 V 3.251583 5.055276 133 V 3.251583 5.055275 134 V 3.251585 5.055286 135 V 3.349726 10.516711 136 V 4.262499 9.986736 137 V 4.273429 10.005153 138 V 4.273435 10.005164 139 V 4.273441 10.005171 Total kinetic energy from orbitals= 4.978542928399D+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: Optimisation P(CH3)4plus 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 -10.25525 2 C 1 S Val( 2S) 1.20598 -0.52899 3 C 1 S Ryd( 3S) 0.00142 1.00832 4 C 1 S Ryd( 4S) 0.00001 4.10824 5 C 1 px Val( 2p) 1.21097 -0.34635 6 C 1 px Ryd( 3p) 0.00264 0.46337 7 C 1 py Val( 2p) 1.31752 -0.30241 8 C 1 py Ryd( 3p) 0.00087 0.50330 9 C 1 pz Val( 2p) 1.31753 -0.30240 10 C 1 pz Ryd( 3p) 0.00087 0.50331 11 C 1 dxy Ryd( 3d) 0.00013 1.91170 12 C 1 dxz Ryd( 3d) 0.00013 1.91191 13 C 1 dyz Ryd( 3d) 0.00066 2.17883 14 C 1 dx2y2 Ryd( 3d) 0.00123 2.07930 15 C 1 dz2 Ryd( 3d) 0.00085 2.14570 16 H 2 S Val( 1S) 0.70114 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49630 18 H 2 px Ryd( 2p) 0.00014 2.19923 19 H 2 py Ryd( 2p) 0.00029 2.75624 20 H 2 pz Ryd( 2p) 0.00005 2.14040 21 H 3 S Val( 1S) 0.70114 -0.07623 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00014 2.19937 24 H 3 py Ryd( 2p) 0.00011 2.29325 25 H 3 pz Ryd( 2p) 0.00023 2.60325 26 H 4 S Val( 1S) 0.70114 -0.07623 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00014 2.19934 29 H 4 py Ryd( 2p) 0.00011 2.29534 30 H 4 pz Ryd( 2p) 0.00023 2.60119 31 C 5 S Cor( 1S) 1.99942 -10.25526 32 C 5 S Val( 2S) 1.20598 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00831 34 C 5 S Ryd( 4S) 0.00001 4.10825 35 C 5 px Val( 2p) 1.30570 -0.30729 36 C 5 px Ryd( 3p) 0.00107 0.49887 37 C 5 py Val( 2p) 1.29368 -0.31224 38 C 5 py Ryd( 3p) 0.00127 0.49435 39 C 5 pz Val( 2p) 1.24664 -0.33164 40 C 5 pz Ryd( 3p) 0.00205 0.47674 41 C 5 dxy Ryd( 3d) 0.00046 1.95136 42 C 5 dxz Ryd( 3d) 0.00046 1.88410 43 C 5 dyz Ryd( 3d) 0.00082 2.01303 44 C 5 dx2y2 Ryd( 3d) 0.00067 2.28767 45 C 5 dz2 Ryd( 3d) 0.00060 2.09127 46 C 6 S Cor( 1S) 1.99942 -10.25526 47 C 6 S Val( 2S) 1.20598 -0.52900 48 C 6 S Ryd( 3S) 0.00142 1.00831 49 C 6 S Ryd( 4S) 0.00001 4.10825 50 C 6 px Val( 2p) 1.30569 -0.30729 51 C 6 px Ryd( 3p) 0.00107 0.49887 52 C 6 py Val( 2p) 1.29399 -0.31211 53 C 6 py Ryd( 3p) 0.00126 0.49447 54 C 6 pz Val( 2p) 1.24634 -0.33177 55 C 6 pz Ryd( 3p) 0.00205 0.47662 56 C 6 dxy Ryd( 3d) 0.00046 1.95163 57 C 6 dxz Ryd( 3d) 0.00046 1.88380 58 C 6 dyz Ryd( 3d) 0.00082 2.01368 59 C 6 dx2y2 Ryd( 3d) 0.00067 2.28817 60 C 6 dz2 Ryd( 3d) 0.00061 2.09016 61 C 7 S Cor( 1S) 1.99942 -10.25526 62 C 7 S Val( 2S) 1.20598 -0.52901 63 C 7 S Ryd( 3S) 0.00142 1.00830 64 C 7 S Ryd( 4S) 0.00001 4.10825 65 C 7 px Val( 2p) 1.30571 -0.30729 66 C 7 px Ryd( 3p) 0.00107 0.49886 67 C 7 py Val( 2p) 1.22280 -0.34148 68 C 7 py Ryd( 3p) 0.00245 0.46779 69 C 7 pz Val( 2p) 1.31753 -0.30241 70 C 7 pz Ryd( 3p) 0.00087 0.50329 71 C 7 dxy Ryd( 3d) 0.00046 1.85024 72 C 7 dxz Ryd( 3d) 0.00046 1.98521 73 C 7 dyz Ryd( 3d) 0.00033 2.10552 74 C 7 dx2y2 Ryd( 3d) 0.00091 2.14076 75 C 7 dz2 Ryd( 3d) 0.00085 2.14570 76 H 8 S Val( 1S) 0.70113 -0.07624 77 H 8 S Ryd( 2S) 0.00056 0.49629 78 H 8 px Ryd( 2p) 0.00008 2.21124 79 H 8 py Ryd( 2p) 0.00011 2.28126 80 H 8 pz Ryd( 2p) 0.00029 2.60336 81 H 9 S Val( 1S) 0.70114 -0.07625 82 H 9 S Ryd( 2S) 0.00056 0.49630 83 H 9 px Ryd( 2p) 0.00008 2.21146 84 H 9 py Ryd( 2p) 0.00032 2.76213 85 H 9 pz Ryd( 2p) 0.00008 2.12228 86 H 10 S Val( 1S) 0.70113 -0.07623 87 H 10 S Ryd( 2S) 0.00056 0.49628 88 H 10 px Ryd( 2p) 0.00034 2.83923 89 H 10 py Ryd( 2p) 0.00006 2.13432 90 H 10 pz Ryd( 2p) 0.00008 2.12233 91 H 11 S Val( 1S) 0.70113 -0.07624 92 H 11 S Ryd( 2S) 0.00056 0.49629 93 H 11 px Ryd( 2p) 0.00008 2.21134 94 H 11 py Ryd( 2p) 0.00011 2.28321 95 H 11 pz Ryd( 2p) 0.00029 2.60132 96 H 12 S Val( 1S) 0.70113 -0.07623 97 H 12 S Ryd( 2S) 0.00056 0.49628 98 H 12 px Ryd( 2p) 0.00034 2.83922 99 H 12 py Ryd( 2p) 0.00006 2.13439 100 H 12 pz Ryd( 2p) 0.00008 2.12225 101 H 13 S Val( 1S) 0.70114 -0.07625 102 H 13 S Ryd( 2S) 0.00056 0.49630 103 H 13 px Ryd( 2p) 0.00008 2.21132 104 H 13 py Ryd( 2p) 0.00032 2.76226 105 H 13 pz Ryd( 2p) 0.00008 2.12229 106 H 14 S Val( 1S) 0.70113 -0.07624 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00034 2.83921 109 H 14 py Ryd( 2p) 0.00009 2.11623 110 H 14 pz Ryd( 2p) 0.00005 2.14040 111 H 15 S Val( 1S) 0.70113 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00008 2.21123 114 H 15 py Ryd( 2p) 0.00017 2.28327 115 H 15 pz Ryd( 2p) 0.00023 2.60135 116 H 16 S Val( 1S) 0.70113 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00008 2.21147 119 H 16 py Ryd( 2p) 0.00017 2.28131 120 H 16 pz Ryd( 2p) 0.00023 2.60307 121 P 17 S Cor( 1S) 2.00000 -76.49161 122 P 17 S Cor( 2S) 1.99865 -7.46654 123 P 17 S Val( 3S) 1.03684 -0.56882 124 P 17 S Ryd( 4S) 0.00204 0.50114 125 P 17 S Ryd( 5S) 0.00000 3.25256 126 P 17 px Cor( 2p) 1.99983 -4.96018 127 P 17 px Val( 3p) 0.75041 -0.24743 128 P 17 px Ryd( 4p) 0.00056 0.22889 129 P 17 py Cor( 2p) 1.99983 -4.96018 130 P 17 py Val( 3p) 0.75040 -0.24740 131 P 17 py Ryd( 4p) 0.00056 0.22893 132 P 17 pz Cor( 2p) 1.99983 -4.96018 133 P 17 pz Val( 3p) 0.75041 -0.24741 134 P 17 pz Ryd( 4p) 0.00056 0.22891 135 P 17 dxy Ryd( 3d) 0.00677 0.72696 136 P 17 dxz Ryd( 3d) 0.00677 0.72698 137 P 17 dyz Ryd( 3d) 0.00905 0.80268 138 P 17 dx2y2 Ryd( 3d) 0.01076 0.85945 139 P 17 dz2 Ryd( 3d) 0.00962 0.82158 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 -1.06024 1.99942 5.05200 0.00883 7.06024 H 2 0.29781 0.00000 0.70114 0.00104 0.70219 H 3 0.29782 0.00000 0.70114 0.00104 0.70218 H 4 0.29782 0.00000 0.70114 0.00104 0.70218 C 5 -1.06025 1.99942 5.05200 0.00883 7.06025 C 6 -1.06025 1.99942 5.05200 0.00883 7.06025 C 7 -1.06026 1.99942 5.05202 0.00882 7.06026 H 8 0.29782 0.00000 0.70113 0.00104 0.70218 H 9 0.29782 0.00000 0.70114 0.00104 0.70218 H 10 0.29782 0.00000 0.70113 0.00104 0.70218 H 11 0.29782 0.00000 0.70113 0.00104 0.70218 H 12 0.29782 0.00000 0.70113 0.00104 0.70218 H 13 0.29782 0.00000 0.70114 0.00104 0.70218 H 14 0.29783 0.00000 0.70113 0.00104 0.70217 H 15 0.29783 0.00000 0.70113 0.00104 0.70217 H 16 0.29783 0.00000 0.70113 0.00104 0.70217 P 17 1.66712 9.99814 3.28807 0.04667 13.33288 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09451 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90549 ( 99.8110% of 50) Natural Rydberg Basis 0.09451 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- 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) C 6 [core]2S( 1.21)2p( 3.85) C 7 [core]2S( 1.21)2p( 3.85) H 8 1S( 0.70) H 9 1S( 0.70) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) 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 49.72319 0.27681 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72739 ( 99.148% of 32) ================== ============================ Total Lewis 49.72319 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27681 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 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 -0.2897 -0.0219 0.8163 -0.0022 0.0016 0.0000 -0.0056 0.0000 0.0001 -0.0163 -0.0116 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0103 -0.0195 0.0000 2. (1.98385) 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 -0.2899 -0.0219 -0.4067 0.0011 -0.7077 0.0019 0.0028 0.0049 0.0157 -0.0026 0.0121 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0103 0.0097 0.0169 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2899 -0.0219 -0.4095 0.0011 0.7061 -0.0019 0.0028 -0.0049 -0.0158 -0.0027 0.0120 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0103 0.0098 -0.0168 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.8640 -0.0158 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0251 -0.0145 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.8611 0.0012 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0800 -0.0462 5. (1.98385) 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 -0.2880 0.0083 -0.4064 0.0118 -0.7087 -0.0165 0.0095 0.0100 0.0141 -0.0033 0.0057 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 0.0081 0.0197 6. (1.98385) BD ( 1) C 5 - H 9 ( 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 -0.2884 0.0083 0.8168 0.0085 0.0005 -0.0185 -0.0134 -0.0033 0.0043 -0.0119 -0.0091 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 -0.0211 0.0027 7. (1.98385) BD ( 1) C 5 - H 10 ( 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 0.8662 0.0052 0.0008 0.0107 -0.0009 -0.0185 -0.0029 0.0051 -0.0017 0.0176 -0.0091 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0218 -0.0016 0.0028 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.2879 0.0053 -0.4087 0.0075 0.7047 -0.0129 0.0079 -0.0137 -0.0194 -0.0028 0.0145 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.2870 -0.0004 0.0000 0.4072 -0.0006 0.0000 -0.7023 0.0010 0.0252 -0.0435 -0.0617 -0.0090 0.0460 9. (1.98385) BD ( 1) C 6 - H 11 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2882 0.0083 -0.4088 0.0117 0.7072 0.0166 0.0095 -0.0099 -0.0141 -0.0034 0.0056 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 0.0082 -0.0196 10. (1.98385) BD ( 1) C 6 - H 12 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.8662 0.0052 0.0006 0.0106 0.0010 0.0185 -0.0029 -0.0051 0.0017 0.0176 -0.0091 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0218 -0.0016 -0.0028 11. (1.98385) BD ( 1) C 6 - H 13 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2882 0.0083 0.8168 0.0084 0.0025 0.0185 -0.0134 0.0032 -0.0042 -0.0119 -0.0091 ( 35.22%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 -0.0211 -0.0028 12. (1.98031) BD ( 1) C 6 - P 17 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.2880 0.0053 -0.4060 0.0074 -0.7062 0.0130 0.0079 0.0137 0.0193 -0.0028 0.0146 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.2871 -0.0004 0.0000 0.4046 -0.0006 0.0000 0.7038 -0.0010 0.0250 0.0436 0.0614 -0.0088 0.0464 13. (1.98385) BD ( 1) C 7 - H 14 ( 64.78%) 0.8049* C 7 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.8662 0.0052 -0.0013 -0.0213 -0.0003 0.0000 0.0059 0.0000 0.0000 0.0162 -0.0116 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0218 0.0032 0.0000 14. (1.98384) BD ( 1) C 7 - H 15 ( 64.78%) 0.8049* C 7 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2880 0.0083 -0.4105 -0.0202 0.7063 -0.0020 0.0039 -0.0132 -0.0099 0.0003 0.0120 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 0.0130 -0.0168 15. (1.98384) BD ( 1) C 7 - H 16 ( 64.78%) 0.8049* C 7 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2885 0.0083 -0.4080 -0.0202 -0.7075 0.0019 0.0038 0.0132 0.0098 0.0003 0.0120 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 0.0129 0.0169 16. (1.98031) BD ( 1) C 7 - P 17 ( 59.57%) 0.7718* C 7 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.2879 0.0053 0.8146 -0.0149 0.0015 0.0000 -0.0158 0.0000 0.0001 -0.0196 -0.0145 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.2869 -0.0004 0.0000 -0.8119 0.0012 0.0000 -0.0015 0.0000 -0.0502 -0.0001 0.0003 -0.0622 -0.0462 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 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 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 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( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0184 -0.6004 0.0000 -0.0008 0.0000 0.0000 -0.0003 0.0000 0.0000 0.1441 -0.0833 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0007 0.0001 0.0000 -0.0004 0.0071 0.9576 0.0000 0.0001 0.2613 0.0000 -0.0007 0.0609 0.1050 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0071 0.9576 0.0000 0.2614 0.1213 0.0003 0.0006 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 -0.0284 0.7519 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.3871 -0.2235 30. (0.00003) RY*( 5) C 1 s( 28.36%)p 0.21( 5.98%)d 2.32( 65.66%) 31. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 7.72%)d11.95( 92.28%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 7.72%)d11.96( 92.28%) 33. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 34. (0.00000) RY*( 9) C 1 s( 83.50%)p 0.02( 1.28%)d 0.18( 15.22%) 35. (0.00000) RY*(10) C 1 s( 3.71%)p 0.18( 0.67%)d25.81( 95.63%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.2107 0.0556 0.0001 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.88( 95.43%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.2106 -0.0278 -0.0482 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.89( 95.43%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.2106 -0.0279 0.0481 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.89( 95.43%) 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( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0061 0.2011 0.0087 0.2832 -0.0150 -0.4897 0.0453 -0.0782 -0.1113 -0.0166 0.0829 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0009 0.0001 -0.0034 -0.4586 0.0059 0.7951 0.0020 0.2728 0.0625 -0.0609 0.1291 0.2090 0.1227 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0005 0.0000 -0.0058 -0.7774 -0.0021 -0.2830 -0.0036 -0.4822 0.0594 -0.1301 -0.0615 0.1094 -0.2165 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 0.0095 -0.2506 0.0134 -0.3556 -0.0232 0.6133 0.1220 -0.2104 -0.2986 -0.0436 0.2225 52. (0.00003) RY*( 5) C 5 s( 22.67%)p 0.28( 6.33%)d 3.13( 71.00%) 53. (0.00002) RY*( 6) C 5 s( 5.70%)p 1.29( 7.37%)d15.26( 86.93%) 54. (0.00001) RY*( 7) C 5 s( 5.24%)p 0.52( 2.74%)d17.55( 92.02%) 55. (0.00000) RY*( 8) C 5 s( 81.30%)p 0.02( 1.27%)d 0.21( 17.43%) 56. (0.00000) RY*( 9) C 5 s( 0.66%)p 6.76( 4.46%)d99.99( 94.88%) 57. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 1.83%)d53.70( 98.17%) 58. (0.00114) RY*( 1) C 6 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0061 0.2012 0.0086 0.2814 0.0150 0.4906 0.0450 0.0784 0.1108 -0.0161 0.0836 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0009 0.0001 -0.0034 -0.4561 0.0059 0.7970 -0.0020 -0.2714 0.0620 0.0607 -0.1308 0.2082 0.1225 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0006 0.0000 -0.0058 -0.7788 -0.0021 -0.2821 0.0036 0.4804 0.0591 0.1305 0.0620 0.1103 -0.2157 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 0.0095 -0.2507 0.0134 -0.3533 0.0232 -0.6146 0.1213 0.2109 0.2973 -0.0424 0.2244 62. (0.00003) RY*( 5) C 6 s( 22.58%)p 0.28( 6.33%)d 3.15( 71.09%) 63. (0.00002) RY*( 6) C 6 s( 5.78%)p 1.27( 7.36%)d15.01( 86.85%) 64. (0.00001) RY*( 7) C 6 s( 5.28%)p 0.52( 2.76%)d17.40( 91.96%) 65. (0.00000) RY*( 8) C 6 s( 81.27%)p 0.02( 1.28%)d 0.21( 17.46%) 66. (0.00000) RY*( 9) C 6 s( 0.65%)p 6.85( 4.45%)d99.99( 94.90%) 67. (0.00000) RY*(10) C 6 s( 0.00%)p 1.00( 1.82%)d53.86( 98.18%) 68. (0.00114) RY*( 1) C 7 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0061 0.2008 -0.0173 -0.5658 0.0000 -0.0011 -0.0904 -0.0002 0.0005 -0.1124 -0.0831 69. (0.00094) RY*( 2) C 7 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0007 0.0001 -0.0067 -0.9027 -0.0024 -0.3196 0.0000 0.0000 -0.1653 -0.0004 0.0001 0.2113 -0.1052 70. (0.00094) RY*( 3) C 7 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0016 0.0071 0.9576 0.0001 0.0273 0.2868 0.0004 0.0009 71. (0.00016) RY*( 4) C 7 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 0.0095 -0.2506 -0.0268 0.7090 -0.0001 0.0013 -0.2432 -0.0005 0.0013 -0.3011 -0.2235 72. (0.00003) RY*( 5) C 7 s( 28.37%)p 0.21( 5.97%)d 2.31( 65.66%) 73. (0.00001) RY*( 6) C 7 s( 0.00%)p 1.00( 7.72%)d11.96( 92.28%) 74. (0.00001) RY*( 7) C 7 s( 0.83%)p 6.06( 5.06%)d99.99( 94.10%) 75. (0.00000) RY*( 8) C 7 s( 81.72%)p 0.02( 1.27%)d 0.21( 17.01%) 76. (0.00000) RY*( 9) C 7 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 77. (0.00000) RY*(10) C 7 s( 4.65%)p 0.72( 3.34%)d19.80( 92.02%) 78. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0964 -0.1367 0.1396 79. (0.00006) RY*( 2) H 8 s( 1.94%)p50.66( 98.06%) 80. (0.00006) RY*( 3) H 8 s( 2.63%)p36.97( 97.37%) 81. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 82. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0965 -0.0534 0.1879 83. (0.00005) RY*( 2) H 9 s( 1.19%)p83.04( 98.81%) 84. (0.00006) RY*( 3) H 9 s( 3.38%)p28.59( 96.62%) 85. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 86. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0178 -0.1089 0.1879 87. (0.00005) RY*( 2) H 10 s( 1.18%)p84.06( 98.82%) 88. (0.00006) RY*( 3) H 10 s( 3.39%)p28.47( 96.61%) 89. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 90. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0964 -0.1361 -0.1402 91. (0.00006) RY*( 2) H 11 s( 1.95%)p50.41( 98.05%) 92. (0.00006) RY*( 3) H 11 s( 2.62%)p37.11( 97.38%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0178 -0.1082 -0.1883 95. (0.00005) RY*( 2) H 12 s( 1.16%)p85.09( 98.84%) 96. (0.00006) RY*( 3) H 12 s( 3.41%)p28.34( 96.59%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00059) RY*( 1) H 13 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0964 -0.0526 -0.1882 99. (0.00005) RY*( 2) H 13 s( 1.19%)p83.35( 98.81%) 100. (0.00006) RY*( 3) H 13 s( 3.38%)p28.55( 96.62%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0178 0.2171 0.0004 103. (0.00007) RY*( 2) H 14 s( 4.57%)p20.89( 95.43%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0964 0.1893 0.0485 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.88( 95.43%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0964 0.1895 -0.0478 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.88( 95.43%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0004 0.0000 -0.1060 -0.1218 -0.0020 0.5695 0.8060 0.0007 0.0013 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 0.0002 0.0000 0.0000 0.0866 0.0996 0.0000 -0.0610 -0.0700 0.0000 -0.0002 -0.0003 0.3279 0.0012 -0.0009 0.9308 -0.0015 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0610 -0.0702 0.0000 -0.0866 -0.0995 0.0000 -0.0003 -0.0003 0.4659 0.0018 -0.0013 -0.1627 0.8546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.8167 -0.5771 -0.0010 -0.0019 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8165 0.0015 0.0021 -0.2884 -0.5001 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 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0116 0.9926 0.0000 0.0700 0.0990 0.0003 0.0005 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1051 0.0606 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0116 -0.9926 0.0000 0.0000 -0.0001 -0.0699 0.0000 0.0005 -0.0494 -0.0857 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( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2897 0.0219 -0.8163 0.0022 -0.0016 0.0000 0.0056 0.0000 -0.0001 0.0163 0.0116 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0103 0.0195 0.0000 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2899 0.0219 0.4067 -0.0011 0.7077 -0.0019 -0.0028 -0.0049 -0.0157 0.0026 -0.0121 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0103 -0.0097 -0.0169 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2899 0.0219 0.4095 -0.0011 -0.7061 0.0019 -0.0028 0.0049 0.0158 0.0027 -0.0120 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0103 -0.0098 0.0168 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.8640 0.0158 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0251 0.0145 ( 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 0.8611 -0.0012 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0800 0.0462 128. (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 0.2880 -0.0083 0.4064 -0.0118 0.7087 0.0165 -0.0095 -0.0100 -0.0141 0.0033 -0.0057 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 -0.0081 -0.0197 129. (0.00439) BD*( 1) C 5 - H 9 ( 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 0.2884 -0.0083 -0.8168 -0.0085 -0.0005 0.0185 0.0134 0.0033 -0.0043 0.0119 0.0091 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 0.0211 -0.0027 130. (0.00439) BD*( 1) C 5 - H 10 ( 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 -0.8662 -0.0052 -0.0008 -0.0107 0.0009 0.0185 0.0029 -0.0051 0.0017 -0.0176 0.0091 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0218 0.0016 -0.0028 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.2879 -0.0053 0.4087 -0.0075 -0.7047 0.0129 -0.0079 0.0137 0.0194 0.0028 -0.0145 ( 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 -0.2870 0.0004 0.0000 -0.4072 0.0006 0.0000 0.7023 -0.0010 -0.0252 0.0435 0.0617 0.0090 -0.0460 132. (0.00439) BD*( 1) C 6 - H 11 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2882 -0.0083 0.4088 -0.0117 -0.7072 -0.0166 -0.0095 0.0099 0.0141 0.0034 -0.0056 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 -0.0082 0.0196 133. (0.00439) BD*( 1) C 6 - H 12 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.8662 -0.0052 -0.0006 -0.0106 -0.0010 -0.0185 0.0029 0.0051 -0.0017 -0.0176 0.0091 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0218 0.0016 0.0028 134. (0.00439) BD*( 1) C 6 - H 13 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2882 -0.0083 -0.8168 -0.0084 -0.0025 -0.0185 0.0134 -0.0032 0.0042 0.0119 0.0091 ( 64.78%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 0.0211 0.0028 135. (0.04345) BD*( 1) C 6 - P 17 ( 40.43%) 0.6358* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.2880 -0.0053 0.4060 -0.0074 0.7062 -0.0130 -0.0079 -0.0137 -0.0193 0.0028 -0.0146 ( 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 -0.2871 0.0004 0.0000 -0.4046 0.0006 0.0000 -0.7038 0.0010 -0.0250 -0.0436 -0.0614 0.0088 -0.0464 136. (0.00439) BD*( 1) C 7 - H 14 ( 35.22%) 0.5934* C 7 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.8662 -0.0052 0.0013 0.0213 0.0003 0.0000 -0.0059 0.0000 0.0000 -0.0162 0.0116 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0218 -0.0032 0.0000 137. (0.00439) BD*( 1) C 7 - H 15 ( 35.22%) 0.5934* C 7 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2880 -0.0083 0.4105 0.0202 -0.7063 0.0020 -0.0039 0.0132 0.0099 -0.0003 -0.0120 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 -0.0130 0.0168 138. (0.00439) BD*( 1) C 7 - H 16 ( 35.22%) 0.5934* C 7 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2885 -0.0083 0.4080 0.0202 0.7075 -0.0019 -0.0038 -0.0132 -0.0098 -0.0003 -0.0120 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 -0.0129 -0.0169 139. (0.04345) BD*( 1) C 7 - P 17 ( 40.43%) 0.6358* C 7 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.2879 -0.0053 -0.8146 0.0149 -0.0015 0.0000 0.0158 0.0000 -0.0001 0.0196 0.0145 ( 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 -0.2869 0.0004 0.0000 0.8119 -0.0012 0.0000 0.0015 0.0000 0.0502 0.0001 -0.0003 0.0622 0.0462 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 89.9 109.9 89.9 110.9 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 144.6 233.9 144.1 232.4 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 35.6 234.1 36.1 232.6 1.0 -- -- -- 5. BD ( 1) C 5 - H 8 145.3 234.7 146.3 234.7 1.0 -- -- -- 6. BD ( 1) C 5 - H 9 90.3 109.3 91.2 108.7 1.0 -- -- -- 7. BD ( 1) C 5 - H 10 90.4 0.2 91.3 0.8 1.0 -- -- -- 9. BD ( 1) C 6 - H 11 34.9 234.8 33.9 234.8 1.0 -- -- -- 10. BD ( 1) C 6 - H 12 89.6 0.2 88.7 0.7 1.0 -- -- -- 11. BD ( 1) C 6 - H 13 89.5 109.2 88.6 108.7 1.0 -- -- -- 13. BD ( 1) C 7 - H 14 90.0 359.5 90.0 358.5 1.0 -- -- -- 14. BD ( 1) C 7 - H 15 35.6 235.5 36.1 237.0 1.0 -- -- -- 15. BD ( 1) C 7 - H 16 144.6 235.3 144.1 236.8 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 7 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 6 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /130. BD*( 1) C 5 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 6 - H 12 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 6 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /136. BD*( 1) C 7 - H 14 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 7 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 8 /135. BD*( 1) C 6 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 9 /139. BD*( 1) C 7 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 10 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 6 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 6 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 7 - H 15 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 7 - P 17 1.58 0.82 0.032 9. BD ( 1) C 6 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 6 - H 12 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 6 - H 13 /139. BD*( 1) C 7 - P 17 2.88 0.72 0.041 12. BD ( 1) C 6 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 12. BD ( 1) C 6 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 6 - P 17 /128. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 6 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 6 - P 17 /138. BD*( 1) C 7 - H 16 1.20 1.06 0.032 12. BD ( 1) C 6 - P 17 /139. BD*( 1) C 7 - P 17 1.58 0.82 0.032 13. BD ( 1) C 7 - H 14 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 14. BD ( 1) C 7 - H 15 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 15. BD ( 1) C 7 - H 16 /135. BD*( 1) C 6 - P 17 2.88 0.72 0.041 16. BD ( 1) C 7 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 16. BD ( 1) C 7 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 7 - P 17 /129. BD*( 1) C 5 - H 9 1.20 1.06 0.032 16. BD ( 1) C 7 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 7 - P 17 /134. BD*( 1) C 6 - H 13 1.20 1.06 0.032 16. BD ( 1) C 7 - P 17 /135. BD*( 1) C 6 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /121. RY*( 8) P 17 1.21 10.49 0.101 18. CR ( 1) C 5 / 78. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 / 82. RY*( 1) H 9 0.56 10.82 0.069 18. CR ( 1) C 5 / 86. RY*( 1) H 10 0.56 10.82 0.069 18. CR ( 1) C 5 /120. RY*( 7) P 17 0.81 10.49 0.082 19. CR ( 1) C 6 / 90. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 6 / 94. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 6 / 98. RY*( 1) H 13 0.56 10.82 0.069 19. CR ( 1) C 6 /120. RY*( 7) P 17 0.81 10.49 0.082 20. CR ( 1) C 7 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 7 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 7 /110. RY*( 1) H 16 0.56 10.82 0.069 20. CR ( 1) C 7 /122. RY*( 9) P 17 1.08 10.49 0.095 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 6 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 7 - 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 1.98385 -0.69147 139(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69147 135(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69147 131(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78612 131(g),135(g),139(g),130(v) 133(v),136(v) 5. BD ( 1) C 5 - H 8 1.98385 -0.69147 135(v) 6. BD ( 1) C 5 - H 9 1.98385 -0.69147 139(v) 7. BD ( 1) C 5 - H 10 1.98385 -0.69147 127(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78614 139(g),135(g),127(g),126(v) 132(v),137(v) 9. BD ( 1) C 6 - H 11 1.98385 -0.69147 131(v) 10. BD ( 1) C 6 - H 12 1.98385 -0.69147 127(v) 11. BD ( 1) C 6 - H 13 1.98385 -0.69147 139(v) 12. BD ( 1) C 6 - P 17 1.98031 -0.78614 139(g),131(g),127(g),125(v) 128(v),138(v) 13. BD ( 1) C 7 - H 14 1.98385 -0.69147 127(v) 14. BD ( 1) C 7 - H 15 1.98384 -0.69147 131(v) 15. BD ( 1) C 7 - H 16 1.98384 -0.69148 135(v) 16. BD ( 1) C 7 - P 17 1.98031 -0.78616 127(g),131(g),135(g),124(v) 129(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25524 121(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25524 120(v),78(v),82(v),86(v) 19. CR ( 1) C 6 1.99942 -10.25524 120(v),90(v),94(v),98(v) 20. CR ( 1) C 7 1.99942 -10.25525 122(v),102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49160 22. CR ( 2) P 17 1.99865 -7.46629 139(g),131(g),135(g),127(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96019 25. CR ( 5) P 17 1.99983 -4.96019 26. RY*( 1) C 1 0.00114 0.96566 27. RY*( 2) C 1 0.00094 0.65359 28. RY*( 3) C 1 0.00094 0.65367 29. RY*( 4) C 1 0.00016 0.83841 30. RY*( 5) C 1 0.00003 2.13131 31. RY*( 6) C 1 0.00001 1.87785 32. RY*( 7) C 1 0.00001 1.87787 33. RY*( 8) C 1 0.00000 2.05746 34. RY*( 9) C 1 0.00000 3.62099 35. RY*( 10) C 1 0.00000 2.12690 36. RY*( 1) H 2 0.00059 0.56860 37. RY*( 2) H 2 0.00007 2.06279 38. RY*( 3) H 2 0.00005 2.14040 39. RY*( 4) H 2 0.00000 2.81565 40. RY*( 1) H 3 0.00059 0.56857 41. RY*( 2) H 3 0.00007 2.06280 42. RY*( 3) H 3 0.00005 2.14041 43. RY*( 4) H 3 0.00000 2.81565 44. RY*( 1) H 4 0.00059 0.56857 45. RY*( 2) H 4 0.00007 2.06280 46. RY*( 3) H 4 0.00005 2.14041 47. RY*( 4) H 4 0.00000 2.81565 48. RY*( 1) C 5 0.00114 0.96566 49. RY*( 2) C 5 0.00094 0.65357 50. RY*( 3) C 5 0.00094 0.65367 51. RY*( 4) C 5 0.00016 0.83841 52. RY*( 5) C 5 0.00003 2.08044 53. RY*( 6) C 5 0.00002 1.92888 54. RY*( 7) C 5 0.00001 1.87037 55. RY*( 8) C 5 0.00000 3.56258 56. RY*( 9) C 5 0.00000 2.20584 57. RY*( 10) C 5 0.00000 2.04425 58. RY*( 1) C 6 0.00114 0.96566 59. RY*( 2) C 6 0.00094 0.65357 60. RY*( 3) C 6 0.00094 0.65367 61. RY*( 4) C 6 0.00016 0.83841 62. RY*( 5) C 6 0.00003 2.07966 63. RY*( 6) C 6 0.00002 1.92967 64. RY*( 7) C 6 0.00001 1.87040 65. RY*( 8) C 6 0.00000 3.56177 66. RY*( 9) C 6 0.00000 2.20541 67. RY*( 10) C 6 0.00000 2.04544 68. RY*( 1) C 7 0.00114 0.96567 69. RY*( 2) C 7 0.00094 0.65366 70. RY*( 3) C 7 0.00094 0.65359 71. RY*( 4) C 7 0.00016 0.83841 72. RY*( 5) C 7 0.00003 2.13143 73. RY*( 6) C 7 0.00001 1.87791 74. RY*( 7) C 7 0.00001 1.76430 75. RY*( 8) C 7 0.00000 3.58787 76. RY*( 9) C 7 0.00000 2.05745 77. RY*( 10) C 7 0.00000 2.27334 78. RY*( 1) H 8 0.00059 0.56858 79. RY*( 2) H 8 0.00006 2.10754 80. RY*( 3) H 8 0.00006 2.09565 81. RY*( 4) H 8 0.00000 2.81565 82. RY*( 1) H 9 0.00059 0.56859 83. RY*( 2) H 9 0.00005 2.12020 84. RY*( 3) H 9 0.00006 2.08298 85. RY*( 4) H 9 0.00000 2.81565 86. RY*( 1) H 10 0.00059 0.56857 87. RY*( 2) H 10 0.00005 2.12042 88. RY*( 3) H 10 0.00006 2.08277 89. RY*( 4) H 10 0.00000 2.81565 90. RY*( 1) H 11 0.00059 0.56858 91. RY*( 2) H 11 0.00006 2.10739 92. RY*( 3) H 11 0.00006 2.09580 93. RY*( 4) H 11 0.00000 2.81565 94. RY*( 1) H 12 0.00059 0.56857 95. RY*( 2) H 12 0.00005 2.12066 96. RY*( 3) H 12 0.00006 2.08253 97. RY*( 4) H 12 0.00000 2.81565 98. RY*( 1) H 13 0.00059 0.56859 99. RY*( 2) H 13 0.00005 2.12027 100. RY*( 3) H 13 0.00006 2.08291 101. RY*( 4) H 13 0.00000 2.81565 102. RY*( 1) H 14 0.00059 0.56857 103. RY*( 2) H 14 0.00007 2.06278 104. RY*( 3) H 14 0.00005 2.14040 105. RY*( 4) H 14 0.00000 2.81564 106. RY*( 1) H 15 0.00059 0.56860 107. RY*( 2) H 15 0.00007 2.06277 108. RY*( 3) H 15 0.00005 2.14039 109. RY*( 4) H 15 0.00000 2.81565 110. RY*( 1) H 16 0.00059 0.56860 111. RY*( 2) H 16 0.00007 2.06277 112. RY*( 3) H 16 0.00005 2.14039 113. RY*( 4) H 16 0.00000 2.81565 114. RY*( 1) P 17 0.00546 0.85501 115. RY*( 2) P 17 0.00546 0.85502 116. RY*( 3) P 17 0.00546 0.85501 117. RY*( 4) P 17 0.00448 0.65131 118. RY*( 5) P 17 0.00448 0.65131 119. RY*( 6) P 17 0.00204 0.50087 120. RY*( 7) P 17 0.00048 0.22991 121. RY*( 8) P 17 0.00048 0.22990 122. RY*( 9) P 17 0.00048 0.22992 123. RY*( 10) P 17 0.00000 3.25256 124. BD*( 1) C 1 - H 2 0.00439 0.27760 125. BD*( 1) C 1 - H 3 0.00439 0.27762 126. BD*( 1) C 1 - H 4 0.00439 0.27761 127. BD*( 1) C 1 - P 17 0.04344 0.03229 128. BD*( 1) C 5 - H 8 0.00439 0.27761 129. BD*( 1) C 5 - H 9 0.00439 0.27760 130. BD*( 1) C 5 - H 10 0.00439 0.27762 131. BD*( 1) C 5 - P 17 0.04345 0.03230 132. BD*( 1) C 6 - H 11 0.00439 0.27761 133. BD*( 1) C 6 - H 12 0.00439 0.27762 134. BD*( 1) C 6 - H 13 0.00439 0.27760 135. BD*( 1) C 6 - P 17 0.04345 0.03230 136. BD*( 1) C 7 - H 14 0.00439 0.27760 137. BD*( 1) C 7 - H 15 0.00439 0.27760 138. BD*( 1) C 7 - H 16 0.00439 0.27760 139. BD*( 1) C 7 - P 17 0.04345 0.03231 ------------------------------- Total Lewis 49.72319 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-34-1\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\02-M ar-2014\0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafine scf=conver=9\\Optimisation P(CH3)4plus\\1,1\C,0,1.815419 ,1.575431,0.000049\H,0,1.442999,2.603336,0.002079\H,0,1.442639,1.06333 4,-0.891062\H,0,1.442716,1.059848,0.889181\C,0,4.23717,2.434233,-1.481 514\C,0,4.237297,2.428676,1.48461\C,0,4.237028,-0.13738,-0.003262\H,0, 3.877066,1.926206,-2.380136\H,0,3.876534,3.466317,-1.487213\H,0,5.3304 22,2.438954,-1.488983\H,0,3.876956,1.917509,2.381353\H,0,5.330551,2.43 3038,1.492196\H,0,3.876975,3.460842,1.494013\H,0,5.330287,-0.146301,-0 .003632\H,0,3.876927,-0.661513,0.886062\H,0,3.876349,-0.658367,-0.8941 98\P,0,3.631812,1.575176,-0.00003\\Version=ES64L-G09RevD.01\HF=-500.82 70117\RMSD=6.476e-10\Dipole=0.0000843,-0.0000516,0.0000006\Quadrupole= 28.4472663,-9.7930765,-18.6541898,20.4291622,-0.0003746,-0.0001611\PG= C01 [X(C4H12P1)]\\@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 2 minutes 10.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 07:39:09 2014.