Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106926/Gau-24889.inp" -scrdir="/home/scan-user-1/run/106926/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24890. 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 6-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9019999.cx1b/rwf --------------------------------------------------- # b3lyp/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------- kyh12_P(CH3)4_MO ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0.00002 0.00004 C -1.53301 0.90434 0.3626 H -2.38744 0.37846 -0.07187 H -1.67394 0.98028 1.44415 H -1.48113 1.9108 -0.06135 C 0.2219 -0.11867 -1.79888 H 1.14375 -0.66105 -2.02563 H -0.62309 -0.65066 -2.24425 H 0.28161 0.88264 -2.23385 C -0.09958 -1.66928 0.70918 H 0.81994 -2.22062 0.49492 H -0.23309 -1.6066 1.79252 H -0.9469 -2.20796 0.27645 C 1.4107 0.88359 0.72707 H 1.47771 1.88992 0.30495 H 1.28462 0.95945 1.81046 H 2.33792 0.34516 0.5132 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000004 0.000020 0.000035 2 6 0 -1.533007 0.904344 0.362599 3 1 0 -2.387441 0.378458 -0.071873 4 1 0 -1.673940 0.980276 1.444146 5 1 0 -1.481128 1.910802 -0.061352 6 6 0 0.221904 -0.118668 -1.798877 7 1 0 1.143746 -0.661052 -2.025625 8 1 0 -0.623088 -0.650656 -2.244253 9 1 0 0.281615 0.882643 -2.233848 10 6 0 -0.099579 -1.669285 0.709175 11 1 0 0.819940 -2.220616 0.494923 12 1 0 -0.233085 -1.606600 1.792516 13 1 0 -0.946904 -2.207965 0.276453 14 6 0 1.410698 0.883589 0.727065 15 1 0 1.477713 1.889920 0.304945 16 1 0 1.284623 0.959448 1.810458 17 1 0 2.337920 0.345164 0.513205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816412 0.000000 3 H 2.418314 1.093335 0.000000 4 H 2.418350 1.093331 1.780332 0.000000 5 H 2.418385 1.093336 1.780335 1.780332 0.000000 6 C 1.816430 2.966184 3.168337 3.913962 3.168290 7 H 2.418363 3.913960 4.167374 4.761577 4.166865 8 H 2.418356 3.168857 2.981821 4.167556 3.473091 9 H 2.418381 3.167784 3.471628 4.166697 2.980623 10 C 1.816417 2.966209 3.168217 3.168432 3.914002 11 H 2.418356 3.913981 4.166982 4.167273 4.761614 12 H 2.418376 3.168486 3.472413 2.981501 4.167320 13 H 2.418310 3.168187 2.980950 3.472314 4.166983 14 C 1.816410 2.966254 3.913990 3.168366 3.168506 15 H 2.418334 3.168456 4.167244 3.472484 2.981501 16 H 2.418346 3.168339 4.167107 2.981227 3.472482 17 H 2.418338 3.914005 4.761561 4.167138 4.167310 6 7 8 9 10 6 C 0.000000 7 H 1.093337 0.000000 8 H 1.093335 1.780339 0.000000 9 H 1.093339 1.780342 1.780338 0.000000 10 C 2.966157 3.168837 3.167713 3.913953 0.000000 11 H 3.168178 2.981653 3.471338 4.167277 1.093337 12 H 3.913957 4.167485 4.166706 4.761602 1.093334 13 H 3.168323 3.473229 2.980609 4.166861 1.093336 14 C 2.966165 3.167725 3.913940 3.168885 2.966213 15 H 3.168210 3.471390 4.167290 2.981732 3.913974 16 H 3.913951 4.166702 4.761563 4.167533 3.168449 17 H 3.168341 2.980634 4.166870 3.473265 3.168250 11 12 13 14 15 11 H 0.000000 12 H 1.780344 0.000000 13 H 1.780345 1.780343 0.000000 14 C 3.168433 3.168319 3.913954 0.000000 15 H 4.167165 4.167175 4.761538 1.093334 0.000000 16 H 3.472660 2.981335 4.167180 1.093339 1.780346 17 H 2.981245 3.472188 4.167084 1.093334 1.780338 16 17 16 H 0.000000 17 H 1.780350 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000004 0.000020 -0.000035 2 6 0 1.532997 0.904360 -0.362599 3 1 0 2.387438 0.378483 0.071873 4 1 0 1.673930 0.980293 -1.444146 5 1 0 1.481109 1.910817 0.061352 6 6 0 -0.221903 -0.118671 1.798877 7 1 0 -1.143739 -0.661063 2.025625 8 1 0 0.623095 -0.650650 2.244253 9 1 0 -0.281624 0.882640 2.233848 10 6 0 0.099596 -1.669284 -0.709175 11 1 0 -0.819917 -2.220624 -0.494923 12 1 0 0.233102 -1.606598 -1.792516 13 1 0 0.946927 -2.207955 -0.276453 14 6 0 -1.410707 0.883574 -0.727065 15 1 0 -1.477732 1.889905 -0.304945 16 1 0 -1.284633 0.959434 -1.810458 17 1 0 -2.337923 0.345140 -0.513205 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089580 3.3088956 3.3088380 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 262.6748327185 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827006191 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -- -77.34284 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99274 Alpha occ. eigenvalues -- -0.89084 -0.89084 -0.89084 -0.73299 -0.63374 Alpha occ. eigenvalues -- -0.63374 -0.63374 -0.60226 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53928 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11004 -0.10154 -0.05100 Alpha virt. eigenvalues -- -0.04129 -0.04128 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00637 0.02555 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19723 0.19723 0.19724 0.24761 Alpha virt. eigenvalues -- 0.24762 0.29675 0.43577 0.43578 0.43579 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46739 0.47402 0.56967 Alpha virt. eigenvalues -- 0.56967 0.57688 0.57690 0.57691 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68546 0.69735 0.69735 0.69736 Alpha virt. eigenvalues -- 0.71102 0.71618 0.71618 0.71619 0.74108 Alpha virt. eigenvalues -- 0.74108 0.81612 0.81612 0.81612 1.09566 Alpha virt. eigenvalues -- 1.09568 1.09570 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23842 1.30725 1.30725 1.50575 1.50580 Alpha virt. eigenvalues -- 1.50582 1.75109 1.85229 1.85229 1.85229 Alpha virt. eigenvalues -- 1.85327 1.87426 1.87426 1.88000 1.88000 Alpha virt. eigenvalues -- 1.88000 1.93264 1.93264 1.93265 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96536 2.14680 2.14680 2.14681 Alpha virt. eigenvalues -- 2.19106 2.19107 2.19107 2.19406 2.19407 Alpha virt. eigenvalues -- 2.41956 2.47499 2.47500 2.47500 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65358 2.65359 2.65359 2.67379 Alpha virt. eigenvalues -- 2.67379 2.67380 2.95815 3.00643 3.00644 Alpha virt. eigenvalues -- 3.00644 3.22451 3.22451 3.22451 3.24325 Alpha virt. eigenvalues -- 3.24325 3.25149 3.25150 3.25150 3.34972 Alpha virt. eigenvalues -- 4.26250 4.27342 4.27342 4.27343 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34284 -10.37613 -10.37613 -10.37613 -10.37612 1 1 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00002 2 2S 0.01418 0.00000 0.00005 0.00006 -0.00032 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02733 -0.00001 0.00017 0.00019 -0.00108 7 3PX 0.00000 -0.00021 0.00044 -0.00014 0.00005 8 3PY 0.00000 0.00017 -0.00005 -0.00046 -0.00009 9 3PZ 0.00000 -0.00042 -0.00024 -0.00012 -0.00006 10 4S 0.00415 0.00011 -0.00249 -0.00278 0.01541 11 4PX 0.00000 -0.00112 0.00228 -0.00071 0.00025 12 4PY 0.00000 0.00091 -0.00025 -0.00242 -0.00048 13 4PZ 0.00000 -0.00222 -0.00125 -0.00064 -0.00030 14 5XX 0.00946 0.00002 0.00005 0.00001 -0.00022 15 5YY 0.00946 0.00001 0.00005 0.00007 -0.00021 16 5ZZ 0.00946 -0.00004 0.00001 0.00004 -0.00022 17 5XY 0.00000 -0.00002 0.00003 -0.00002 0.00000 18 5XZ 0.00000 0.00002 -0.00001 0.00000 0.00000 19 5YZ 0.00000 -0.00001 0.00001 0.00003 0.00001 20 2 C 1S 0.00000 -0.01205 0.58694 -0.63189 0.49192 21 2S 0.00007 -0.00061 0.02956 -0.03191 0.02507 22 2PX -0.00007 0.00003 -0.00023 0.00022 -0.00016 23 2PY -0.00004 -0.00002 -0.00011 0.00017 -0.00008 24 2PZ 0.00002 0.00004 0.00007 -0.00004 0.00004 25 3S 0.00069 0.00018 -0.00889 0.01021 -0.00952 26 3PX 0.00006 -0.00009 0.00039 -0.00083 0.00194 27 3PY 0.00004 0.00007 0.00011 -0.00064 0.00109 28 3PZ -0.00001 -0.00017 -0.00015 0.00013 -0.00048 29 4XX -0.00012 0.00008 -0.00537 0.00585 -0.00459 30 4YY -0.00003 0.00012 -0.00534 0.00569 -0.00446 31 4ZZ 0.00002 0.00013 -0.00528 0.00568 -0.00439 32 4XY -0.00010 0.00001 -0.00009 0.00009 -0.00016 33 4XZ 0.00004 -0.00003 0.00001 -0.00006 0.00005 34 4YZ 0.00002 -0.00003 0.00001 -0.00003 0.00003 35 3 H 1S -0.00007 -0.00003 -0.00008 0.00009 0.00000 36 2S -0.00033 0.00051 0.00119 -0.00149 0.00041 37 3PX 0.00004 -0.00007 0.00009 -0.00006 0.00011 38 3PY 0.00000 -0.00001 -0.00007 0.00011 -0.00007 39 3PZ 0.00001 0.00002 0.00008 -0.00005 0.00006 40 4 H 1S -0.00007 0.00003 -0.00008 0.00009 0.00000 41 2S -0.00033 -0.00055 0.00116 -0.00149 0.00041 42 3PX 0.00002 0.00006 0.00000 0.00002 0.00001 43 3PY 0.00001 0.00002 0.00002 0.00004 0.00001 44 3PZ -0.00003 -0.00003 -0.00014 0.00013 -0.00014 45 5 H 1S -0.00007 0.00000 -0.00011 0.00005 -0.00001 46 2S -0.00033 -0.00004 0.00174 -0.00080 0.00062 47 3PX 0.00001 0.00002 -0.00007 -0.00001 -0.00003 48 3PY 0.00004 -0.00001 0.00007 -0.00017 0.00011 49 3PZ 0.00001 0.00003 0.00006 -0.00006 0.00006 50 6 C 1S 0.00000 -0.68609 -0.56663 -0.21307 0.38566 51 2S 0.00007 -0.03460 -0.02862 -0.01079 0.01971 52 2PX 0.00001 -0.00001 -0.00007 0.00000 0.00001 53 2PY 0.00001 -0.00003 -0.00001 0.00004 0.00002 54 2PZ -0.00009 0.00030 0.00024 0.00009 -0.00013 55 3S 0.00069 0.01072 0.00916 0.00366 -0.00785 56 3PX -0.00001 -0.00001 0.00028 0.00001 -0.00025 57 3PY 0.00000 0.00011 0.00003 -0.00015 -0.00018 58 3PZ 0.00007 -0.00079 -0.00091 -0.00057 0.00213 59 4XX 0.00002 0.00617 0.00507 0.00191 -0.00343 60 4YY 0.00002 0.00616 0.00508 0.00191 -0.00342 61 4ZZ -0.00018 0.00636 0.00529 0.00199 -0.00369 62 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 63 4XZ 0.00003 -0.00006 0.00001 -0.00003 0.00004 64 4YZ 0.00002 0.00000 -0.00002 -0.00006 0.00001 65 7 H 1S -0.00007 0.00010 0.00005 0.00004 0.00002 66 2S -0.00033 -0.00167 -0.00075 -0.00080 0.00023 67 3PX -0.00003 0.00013 0.00012 0.00001 -0.00010 68 3PY -0.00002 0.00006 0.00009 0.00003 -0.00005 69 3PZ 0.00002 0.00003 -0.00004 0.00005 0.00002 70 8 H 1S -0.00007 0.00007 0.00009 0.00002 0.00002 71 2S -0.00033 -0.00112 -0.00159 -0.00048 0.00015 72 3PX 0.00002 -0.00014 -0.00010 -0.00002 0.00010 73 3PY -0.00002 0.00009 0.00004 0.00005 -0.00006 74 3PZ 0.00003 -0.00007 0.00003 0.00001 0.00006 75 9 H 1S -0.00007 0.00010 0.00006 -0.00001 0.00001 76 2S -0.00033 -0.00166 -0.00104 0.00021 0.00037 77 3PX 0.00000 0.00002 -0.00002 0.00002 -0.00001 78 3PY 0.00003 -0.00014 -0.00013 -0.00007 0.00010 79 3PZ 0.00003 0.00000 -0.00004 -0.00008 0.00003 80 10 C 1S 0.00000 -0.00617 0.19806 0.70557 0.66994 81 2S 0.00007 -0.00031 0.00995 0.03553 0.03405 82 2PX 0.00000 0.00002 -0.00005 0.00000 -0.00002 83 2PY 0.00008 -0.00002 0.00008 0.00029 0.00024 84 2PZ 0.00003 0.00004 0.00005 0.00012 0.00010 85 3S 0.00069 0.00008 -0.00280 -0.01071 -0.01230 86 3PX 0.00000 -0.00009 0.00017 -0.00004 0.00015 87 3PY -0.00007 0.00006 0.00008 -0.00049 -0.00228 88 3PZ -0.00003 -0.00017 -0.00006 -0.00018 -0.00098 89 4XX 0.00002 0.00005 -0.00178 -0.00634 -0.00598 90 4YY -0.00015 0.00003 -0.00183 -0.00650 -0.00628 91 4ZZ -0.00001 0.00009 -0.00178 -0.00637 -0.00603 92 4XY 0.00001 0.00002 -0.00004 0.00003 0.00002 93 4XZ 0.00001 0.00001 -0.00002 0.00001 0.00001 94 4YZ -0.00009 0.00003 0.00000 -0.00008 -0.00015 95 11 H 1S -0.00007 0.00000 -0.00007 -0.00010 -0.00003 96 2S -0.00033 -0.00003 0.00109 0.00141 0.00092 97 3PX -0.00002 0.00001 -0.00002 -0.00014 -0.00015 98 3PY -0.00003 -0.00001 0.00006 -0.00007 -0.00007 99 3PZ 0.00000 0.00003 0.00003 0.00004 0.00005 100 12 H 1S -0.00007 0.00003 -0.00002 -0.00011 -0.00002 101 2S -0.00033 -0.00054 0.00022 0.00173 0.00084 102 3PX 0.00000 0.00002 -0.00002 0.00003 0.00002 103 3PY -0.00001 -0.00005 -0.00001 0.00006 0.00003 104 3PZ -0.00004 -0.00004 -0.00007 -0.00013 -0.00018 105 13 H 1S -0.00007 -0.00003 -0.00002 -0.00011 -0.00002 106 2S -0.00033 0.00052 0.00025 0.00173 0.00084 107 3PX 0.00002 -0.00003 0.00003 0.00012 0.00014 108 3PY -0.00003 0.00006 -0.00005 -0.00002 -0.00007 109 3PZ 0.00000 0.00003 0.00004 0.00008 0.00008 110 14 C 1S 0.00000 0.71762 -0.53017 -0.20825 0.38273 111 2S 0.00007 0.03619 -0.02678 -0.01055 0.01957 112 2PX 0.00007 0.00023 -0.00020 -0.00005 0.00010 113 2PY -0.00004 -0.00015 0.00010 0.00008 -0.00006 114 2PZ 0.00004 0.00015 -0.00006 -0.00002 0.00006 115 3S 0.00069 -0.01124 0.00859 0.00359 -0.00781 116 3PX -0.00006 -0.00062 0.00079 0.00035 -0.00167 117 3PY 0.00003 0.00040 -0.00040 -0.00044 0.00102 118 3PZ -0.00003 -0.00045 0.00022 0.00016 -0.00089 119 4XX -0.00010 -0.00659 0.00483 0.00195 -0.00356 120 4YY -0.00002 -0.00650 0.00480 0.00185 -0.00347 121 4ZZ -0.00001 -0.00646 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0.000006 0.000006 -0.000029 -0.001795 12 H -0.021434 -0.001793 -0.000137 0.000785 0.000006 0.001668 13 H -0.021435 -0.001795 0.000786 -0.000137 0.000006 -0.001796 14 C 0.345256 -0.032261 0.001668 -0.001795 -0.001793 -0.032264 15 H -0.021434 -0.001795 0.000006 -0.000137 0.000784 -0.001794 16 H -0.021442 -0.001794 0.000006 0.000785 -0.000137 0.001668 17 H -0.021436 0.001668 -0.000029 0.000006 0.000006 -0.001795 7 8 9 10 11 12 1 P -0.021435 -0.021437 -0.021438 0.345253 -0.021433 -0.021434 2 C 0.001668 -0.001792 -0.001798 -0.032271 0.001668 -0.001793 3 H 0.000006 0.000784 -0.000137 -0.001795 0.000006 -0.000137 4 H -0.000029 0.000006 0.000006 -0.001793 0.000006 0.000785 5 H 0.000006 -0.000137 0.000786 0.001668 -0.000029 0.000006 6 C 0.377500 0.377504 0.377512 -0.032268 -0.001795 0.001668 7 H 0.484069 -0.016361 -0.016359 -0.001791 0.000784 0.000006 8 H -0.016361 0.484065 -0.016356 -0.001797 -0.000138 0.000006 9 H -0.016359 -0.016356 0.484053 0.001668 0.000006 -0.000029 10 C -0.001791 -0.001797 0.001668 5.135734 0.377515 0.377506 11 H 0.000784 -0.000138 0.000006 0.377515 0.484067 -0.016360 12 H 0.000006 0.000006 -0.000029 0.377506 -0.016360 0.484076 13 H -0.000137 0.000786 0.000006 0.377508 -0.016359 -0.016361 14 C -0.001799 0.001668 -0.001791 -0.032258 -0.001794 -0.001795 15 H -0.000138 0.000006 0.000784 0.001668 0.000006 0.000006 16 H 0.000006 -0.000029 0.000006 -0.001795 -0.000137 0.000785 17 H 0.000786 0.000006 -0.000137 -0.001795 0.000785 -0.000137 13 14 15 16 17 1 P -0.021435 0.345256 -0.021434 -0.021442 -0.021436 2 C -0.001795 -0.032261 -0.001795 -0.001794 0.001668 3 H 0.000786 0.001668 0.000006 0.000006 -0.000029 4 H -0.000137 -0.001795 -0.000137 0.000785 0.000006 5 H 0.000006 -0.001793 0.000784 -0.000137 0.000006 6 C -0.001796 -0.032264 -0.001794 0.001668 -0.001795 7 H -0.000137 -0.001799 -0.000138 0.000006 0.000786 8 H 0.000786 0.001668 0.000006 -0.000029 0.000006 9 H 0.000006 -0.001791 0.000784 0.000006 -0.000137 10 C 0.377508 -0.032258 0.001668 -0.001795 -0.001795 11 H -0.016359 -0.001794 0.000006 -0.000137 0.000785 12 H -0.016361 -0.001795 0.000006 0.000785 -0.000137 13 H 0.484081 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135797 0.377507 0.377508 0.377506 15 H -0.000029 0.377507 0.484052 -0.016356 -0.016358 16 H 0.000006 0.377508 -0.016356 0.484059 -0.016357 17 H 0.000006 0.377506 -0.016358 -0.016357 0.484058 Mulliken charges: 1 1 P 0.725396 2 C -0.510967 3 H 0.193211 4 H 0.193207 5 H 0.193210 6 C -0.511002 7 H 0.193218 8 H 0.193217 9 H 0.193219 10 C -0.510956 11 H 0.193204 12 H 0.193206 13 H 0.193199 14 C -0.511027 15 H 0.193224 16 H 0.193221 17 H 0.193220 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725396 2 C 0.068660 6 C 0.068652 10 C 0.068653 14 C 0.068638 Electronic spatial extent (au): = 603.1283 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2640 YY= -31.2644 ZZ= -31.2646 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= -0.0001 ZZ= -0.0003 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3352 YYY= -1.3853 ZZZ= 2.1626 XYY= 0.1861 XXY= 1.6597 XXZ= -0.9536 XZZ= -0.5213 YZZ= -0.2730 YYZ= -1.2093 XYZ= 0.2447 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.5063 YYYY= -236.5865 ZZZZ= -231.7385 XXXY= 1.8999 XXXZ= 1.7400 YYYX= -0.7382 YYYZ= 6.1769 ZZZX= -2.0977 ZZZY= -1.1686 XXYY= -77.6650 XXZZ= -82.5047 YYZZ= -81.4169 XXYZ= -5.0078 YYXZ= 0.3573 ZZXY= -1.1602 N-N= 2.626748327185D+02 E-N=-1.693566375122D+03 KE= 4.978534463023D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342844 106.043707 2 O -10.376129 15.881645 3 O -10.376128 15.881665 4 O -10.376127 15.881670 5 O -10.376122 15.882408 6 O -6.808260 15.682456 7 O -4.969804 14.704871 8 O -4.969803 14.704871 9 O -4.969803 14.704872 10 O -0.992736 1.499388 11 O -0.890844 1.374156 12 O -0.890841 1.374156 13 O -0.890837 1.374153 14 O -0.732986 1.627671 15 O -0.633742 1.029695 16 O -0.633740 1.029695 17 O -0.633738 1.029698 18 O -0.602256 0.965620 19 O -0.602256 0.965621 20 O -0.578758 1.048104 21 O -0.578756 1.048106 22 O -0.578755 1.048105 23 O -0.539279 1.381456 24 O -0.539272 1.381470 25 O -0.539270 1.381466 26 V -0.110050 1.504199 27 V -0.110046 1.504148 28 V -0.110035 1.504164 29 V -0.101544 0.893057 30 V -0.051004 2.726439 31 V -0.041285 0.829348 32 V -0.041281 0.829358 33 V -0.038250 0.863032 34 V -0.038247 0.863014 35 V -0.038247 0.862997 36 V 0.006363 1.143600 37 V 0.006364 1.143632 38 V 0.006367 1.143628 39 V 0.025553 1.012225 40 V 0.025556 1.012236 41 V 0.025557 1.012240 42 V 0.197226 1.952089 43 V 0.197228 1.952078 44 V 0.197238 1.952040 45 V 0.247611 1.735112 46 V 0.247617 1.735091 47 V 0.296751 1.650497 48 V 0.435770 1.925068 49 V 0.435781 1.925041 50 V 0.435787 1.925084 51 V 0.467375 1.878557 52 V 0.467380 1.878545 53 V 0.467386 1.878607 54 V 0.474019 1.859457 55 V 0.569666 1.890955 56 V 0.569668 1.890956 57 V 0.576882 1.779524 58 V 0.576904 1.779532 59 V 0.576909 1.779531 60 V 0.685448 2.264917 61 V 0.685452 2.264907 62 V 0.685459 2.264992 63 V 0.697350 2.477469 64 V 0.697351 2.477459 65 V 0.697356 2.477449 66 V 0.711023 2.551996 67 V 0.716181 2.657808 68 V 0.716182 2.657783 69 V 0.716186 2.657722 70 V 0.741078 2.422145 71 V 0.741080 2.422154 72 V 0.816116 2.752653 73 V 0.816117 2.752623 74 V 0.816120 2.752641 75 V 1.095661 2.254632 76 V 1.095680 2.254657 77 V 1.095700 2.254686 78 V 1.228260 2.454548 79 V 1.228261 2.454547 80 V 1.228264 2.454550 81 V 1.238415 2.314756 82 V 1.307245 2.554027 83 V 1.307249 2.554033 84 V 1.505753 2.729294 85 V 1.505795 2.729340 86 V 1.505821 2.729368 87 V 1.751088 3.728090 88 V 1.852289 2.841518 89 V 1.852291 2.841520 90 V 1.852293 2.841521 91 V 1.853272 2.835580 92 V 1.874257 3.113337 93 V 1.874259 3.113336 94 V 1.879995 3.197051 95 V 1.879999 3.197059 96 V 1.880002 3.197062 97 V 1.932639 3.277133 98 V 1.932642 3.277132 99 V 1.932646 3.277134 100 V 1.965347 3.591657 101 V 1.965349 3.591636 102 V 1.965358 3.591670 103 V 2.146798 3.208586 104 V 2.146803 3.208587 105 V 2.146807 3.208592 106 V 2.191059 3.327891 107 V 2.191067 3.327913 108 V 2.191070 3.327913 109 V 2.194063 3.379166 110 V 2.194065 3.379170 111 V 2.419563 3.507044 112 V 2.474987 3.540327 113 V 2.474995 3.540335 114 V 2.475003 3.540346 115 V 2.611282 3.783856 116 V 2.611283 3.783855 117 V 2.653584 3.780503 118 V 2.653589 3.780508 119 V 2.653590 3.780508 120 V 2.673789 3.825276 121 V 2.673792 3.825278 122 V 2.673799 3.825283 123 V 2.958152 5.191046 124 V 3.006434 4.925596 125 V 3.006437 4.925604 126 V 3.006439 4.925608 127 V 3.224506 5.073046 128 V 3.224510 5.073047 129 V 3.224511 5.073055 130 V 3.243253 5.075917 131 V 3.243254 5.075919 132 V 3.251493 5.055036 133 V 3.251495 5.055043 134 V 3.251499 5.055049 135 V 3.349723 10.516640 136 V 4.262500 9.986745 137 V 4.273420 10.005108 138 V 4.273423 10.005116 139 V 4.273425 10.005118 Total kinetic energy from orbitals= 4.978534463023D+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: kyh12_P(CH3)4_MO Storage needed: 58986 in NPA, 78009 in NBO ( 917502385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.49164 2 P 1 S Cor( 2S) 1.99865 -7.46652 3 P 1 S Val( 3S) 1.03689 -0.56884 4 P 1 S Ryd( 4S) 0.00204 0.50116 5 P 1 S Ryd( 5S) 0.00000 3.25254 6 P 1 px Cor( 2p) 1.99983 -4.96018 7 P 1 px Val( 3p) 0.75040 -0.24741 8 P 1 px Ryd( 4p) 0.00056 0.22893 9 P 1 py Cor( 2p) 1.99983 -4.96018 10 P 1 py Val( 3p) 0.75041 -0.24742 11 P 1 py Ryd( 4p) 0.00056 0.22892 12 P 1 pz Cor( 2p) 1.99983 -4.96018 13 P 1 pz Val( 3p) 0.75041 -0.24743 14 P 1 pz Ryd( 4p) 0.00056 0.22890 15 P 1 dxy Ryd( 3d) 0.00944 0.81572 16 P 1 dxz Ryd( 3d) 0.00664 0.72286 17 P 1 dyz Ryd( 3d) 0.00727 0.74361 18 P 1 dx2y2 Ryd( 3d) 0.00856 0.78646 19 P 1 dz2 Ryd( 3d) 0.01105 0.86892 20 C 2 S Cor( 1S) 1.99942 -10.25528 21 C 2 S Val( 2S) 1.20601 -0.52903 22 C 2 S Ryd( 3S) 0.00142 1.00831 23 C 2 S Ryd( 4S) 0.00001 4.10822 24 C 2 px Val( 2p) 1.24161 -0.33372 25 C 2 px Ryd( 3p) 0.00213 0.47486 26 C 2 py Val( 2p) 1.29111 -0.31331 27 C 2 py Ryd( 3p) 0.00131 0.49341 28 C 2 pz Val( 2p) 1.31327 -0.30417 29 C 2 pz Ryd( 3p) 0.00094 0.50170 30 C 2 dxy Ryd( 3d) 0.00091 2.02165 31 C 2 dxz Ryd( 3d) 0.00031 1.90442 32 C 2 dyz Ryd( 3d) 0.00046 2.00507 33 C 2 dx2y2 Ryd( 3d) 0.00045 2.02648 34 C 2 dz2 Ryd( 3d) 0.00087 2.26955 35 H 3 S Val( 1S) 0.70113 -0.07628 36 H 3 S Ryd( 2S) 0.00056 0.49631 37 H 3 px Ryd( 2p) 0.00028 2.55666 38 H 3 py Ryd( 2p) 0.00012 2.29100 39 H 3 pz Ryd( 2p) 0.00009 2.24804 40 H 4 S Val( 1S) 0.70113 -0.07627 41 H 4 S Ryd( 2S) 0.00056 0.49631 42 H 4 px Ryd( 2p) 0.00009 2.13415 43 H 4 py Ryd( 2p) 0.00006 2.13749 44 H 4 pz Ryd( 2p) 0.00033 2.82406 45 H 5 S Val( 1S) 0.70113 -0.07627 46 H 5 S Ryd( 2S) 0.00056 0.49632 47 H 5 px Ryd( 2p) 0.00008 2.12181 48 H 5 py Ryd( 2p) 0.00031 2.73107 49 H 5 pz Ryd( 2p) 0.00009 2.24281 50 C 6 S Cor( 1S) 1.99942 -10.25528 51 C 6 S Val( 2S) 1.20601 -0.52903 52 C 6 S Ryd( 3S) 0.00142 1.00832 53 C 6 S Ryd( 4S) 0.00001 4.10821 54 C 6 px Val( 2p) 1.31593 -0.30307 55 C 6 px Ryd( 3p) 0.00090 0.50271 56 C 6 py Val( 2p) 1.31707 -0.30261 57 C 6 py Ryd( 3p) 0.00088 0.50313 58 C 6 pz Val( 2p) 1.21300 -0.34551 59 C 6 pz Ryd( 3p) 0.00261 0.46414 60 C 6 dxy Ryd( 3d) 0.00068 2.20896 61 C 6 dxz Ryd( 3d) 0.00018 1.89273 62 C 6 dyz Ryd( 3d) 0.00019 1.95119 63 C 6 dx2y2 Ryd( 3d) 0.00062 2.13796 64 C 6 dz2 Ryd( 3d) 0.00134 2.03632 65 H 7 S Val( 1S) 0.70113 -0.07627 66 H 7 S Ryd( 2S) 0.00056 0.49631 67 H 7 px Ryd( 2p) 0.00025 2.63679 68 H 7 py Ryd( 2p) 0.00012 2.31219 69 H 7 pz Ryd( 2p) 0.00012 2.14671 70 H 8 S Val( 1S) 0.70113 -0.07627 71 H 8 S Ryd( 2S) 0.00056 0.49631 72 H 8 px Ryd( 2p) 0.00021 2.55458 73 H 8 py Ryd( 2p) 0.00012 2.30567 74 H 8 pz Ryd( 2p) 0.00016 2.23545 75 H 9 S Val( 1S) 0.70113 -0.07627 76 H 9 S Ryd( 2S) 0.00056 0.49631 77 H 9 px Ryd( 2p) 0.00005 2.14214 78 H 9 py Ryd( 2p) 0.00028 2.72360 79 H 9 pz Ryd( 2p) 0.00016 2.22995 80 C 10 S Cor( 1S) 1.99942 -10.25528 81 C 10 S Val( 2S) 1.20601 -0.52903 82 C 10 S Ryd( 3S) 0.00142 1.00831 83 C 10 S Ryd( 4S) 0.00001 4.10823 84 C 10 px Val( 2p) 1.31719 -0.30255 85 C 10 px Ryd( 3p) 0.00088 0.50317 86 C 10 py Val( 2p) 1.22751 -0.33953 87 C 10 py Ryd( 3p) 0.00237 0.46957 88 C 10 pz Val( 2p) 1.30128 -0.30911 89 C 10 pz Ryd( 3p) 0.00114 0.49723 90 C 10 dxy Ryd( 3d) 0.00039 2.13923 91 C 10 dxz Ryd( 3d) 0.00044 1.97115 92 C 10 dyz Ryd( 3d) 0.00059 1.87237 93 C 10 dx2y2 Ryd( 3d) 0.00089 1.95916 94 C 10 dz2 Ryd( 3d) 0.00070 2.28527 95 H 11 S Val( 1S) 0.70113 -0.07627 96 H 11 S Ryd( 2S) 0.00056 0.49630 97 H 11 px Ryd( 2p) 0.00024 2.63228 98 H 11 py Ryd( 2p) 0.00018 2.30165 99 H 11 pz Ryd( 2p) 0.00006 2.16176 100 H 12 S Val( 1S) 0.70114 -0.07627 101 H 12 S Ryd( 2S) 0.00056 0.49631 102 H 12 px Ryd( 2p) 0.00005 2.15078 103 H 12 py Ryd( 2p) 0.00009 2.11872 104 H 12 pz Ryd( 2p) 0.00034 2.82620 105 H 13 S Val( 1S) 0.70114 -0.07628 106 H 13 S Ryd( 2S) 0.00056 0.49633 107 H 13 px Ryd( 2p) 0.00022 2.55935 108 H 13 py Ryd( 2p) 0.00017 2.29344 109 H 13 pz Ryd( 2p) 0.00009 2.24290 110 C 14 S Cor( 1S) 1.99942 -10.25528 111 C 14 S Val( 2S) 1.20601 -0.52903 112 C 14 S Ryd( 3S) 0.00142 1.00829 113 C 14 S Ryd( 4S) 0.00001 4.10822 114 C 14 px Val( 2p) 1.25324 -0.32892 115 C 14 px Ryd( 3p) 0.00194 0.47921 116 C 14 py Val( 2p) 1.29231 -0.31282 117 C 14 py Ryd( 3p) 0.00129 0.49384 118 C 14 pz Val( 2p) 1.30045 -0.30946 119 C 14 pz Ryd( 3p) 0.00115 0.49689 120 C 14 dxy Ryd( 3d) 0.00085 2.05268 121 C 14 dxz Ryd( 3d) 0.00053 1.86105 122 C 14 dyz Ryd( 3d) 0.00051 1.97860 123 C 14 dx2y2 Ryd( 3d) 0.00043 2.04903 124 C 14 dz2 Ryd( 3d) 0.00069 2.28581 125 H 15 S Val( 1S) 0.70113 -0.07627 126 H 15 S Ryd( 2S) 0.00056 0.49630 127 H 15 px Ryd( 2p) 0.00008 2.12722 128 H 15 py Ryd( 2p) 0.00031 2.73106 129 H 15 pz Ryd( 2p) 0.00009 2.23741 130 H 16 S Val( 1S) 0.70113 -0.07627 131 H 16 S Ryd( 2S) 0.00056 0.49631 132 H 16 px Ryd( 2p) 0.00008 2.13172 133 H 16 py Ryd( 2p) 0.00006 2.13777 134 H 16 pz Ryd( 2p) 0.00034 2.82619 135 H 17 S Val( 1S) 0.70113 -0.07627 136 H 17 S Ryd( 2S) 0.00056 0.49632 137 H 17 px Ryd( 2p) 0.00030 2.63519 138 H 17 py Ryd( 2p) 0.00012 2.29909 139 H 17 pz Ryd( 2p) 0.00006 2.16141 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.66708 9.99814 3.28811 0.04667 13.33292 C 2 -1.06024 1.99942 5.05199 0.00883 7.06024 H 3 0.29782 0.00000 0.70113 0.00104 0.70218 H 4 0.29782 0.00000 0.70113 0.00104 0.70218 H 5 0.29782 0.00000 0.70113 0.00104 0.70218 C 6 -1.06025 1.99942 5.05201 0.00883 7.06025 H 7 0.29782 0.00000 0.70113 0.00104 0.70218 H 8 0.29782 0.00000 0.70113 0.00104 0.70218 H 9 0.29783 0.00000 0.70113 0.00104 0.70217 C 10 -1.06023 1.99942 5.05199 0.00883 7.06023 H 11 0.29782 0.00000 0.70113 0.00104 0.70218 H 12 0.29782 0.00000 0.70114 0.00104 0.70218 H 13 0.29782 0.00000 0.70114 0.00104 0.70218 C 14 -1.06026 1.99942 5.05201 0.00883 7.06026 H 15 0.29783 0.00000 0.70113 0.00104 0.70217 H 16 0.29783 0.00000 0.70113 0.00104 0.70217 H 17 0.29783 0.00000 0.70113 0.00104 0.70217 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 2 [core]2S( 1.21)2p( 3.85) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.85) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72320 0.27680 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72740 ( 99.148% of 32) ================== ============================ Total Lewis 49.72320 ( 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 0.27680 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98030) BD ( 1) P 1 - C 2 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.7267 -0.0010 0.0000 0.4287 -0.0006 0.0000 -0.1719 0.0002 0.0672 -0.0269 -0.0159 0.0371 -0.0406 ( 59.57%) 0.7718* C 2 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.7292 0.0134 -0.4301 0.0079 0.1725 -0.0032 0.0211 -0.0085 -0.0050 0.0117 -0.0128 2. (1.98030) BD ( 1) P 1 - C 6 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.1052 -0.0001 0.0000 0.0563 -0.0001 0.0000 -0.8528 0.0012 -0.0013 0.0193 0.0103 -0.0008 -0.0897 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.1056 0.0019 -0.0565 0.0010 0.8557 -0.0157 -0.0004 0.0061 0.0033 -0.0003 -0.0282 3. (1.98030) BD ( 1) P 1 - C 10 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.0472 -0.0001 0.0000 -0.7913 0.0011 0.0000 -0.3362 0.0005 -0.0081 -0.0034 0.0574 -0.0673 -0.0250 ( 59.57%) 0.7718* C 10 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.0474 0.0009 0.7940 -0.0146 0.3373 -0.0062 -0.0025 -0.0011 0.0180 -0.0212 -0.0079 4. (1.98030) BD ( 1) P 1 - C 14 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.6687 0.0010 0.0000 0.4189 -0.0006 0.0000 -0.3447 0.0005 -0.0604 0.0497 -0.0311 0.0293 -0.0240 ( 59.57%) 0.7718* C 14 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.6710 -0.0123 -0.4203 0.0077 0.3458 -0.0063 -0.0190 0.0156 -0.0098 0.0092 -0.0075 5. (1.98385) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.6734 0.0173 -0.4206 0.0124 0.3462 -0.0055 -0.0134 0.0106 -0.0107 0.0016 -0.0047 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0189 0.0084 -0.0076 6. (1.98385) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.1068 -0.0188 -0.0573 -0.0111 0.8577 0.0022 -0.0013 -0.0009 -0.0008 -0.0007 -0.0207 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0054 0.0030 -0.0211 7. (1.98385) BD ( 1) C 2 - H 5 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.0464 0.0192 0.7962 0.0091 0.3379 -0.0054 -0.0060 -0.0042 0.0141 -0.0123 -0.0050 ( 35.22%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0017 -0.0207 -0.0074 8. (1.98385) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.7313 0.0008 0.4303 0.0003 -0.1740 -0.0220 -0.0163 0.0008 0.0005 -0.0090 0.0091 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0179 -0.0105 0.0075 9. (1.98385) BD ( 1) C 6 - H 8 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.6718 -0.0046 -0.4221 -0.0003 0.3477 0.0215 -0.0155 0.0067 -0.0043 0.0084 -0.0075 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0156 0.0103 -0.0116 10. (1.98385) BD ( 1) C 6 - H 9 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.0467 -0.0026 0.7956 -0.0036 0.3394 0.0215 -0.0012 -0.0006 0.0076 -0.0177 -0.0076 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0015 -0.0188 -0.0114 11. (1.98385) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.7305 -0.0032 0.4322 0.0196 -0.1725 0.0093 -0.0112 0.0096 0.0026 -0.0115 0.0085 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0172 -0.0134 0.0028 12. (1.98385) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.1057 -0.0010 -0.0554 0.0210 0.8579 0.0065 -0.0009 0.0042 0.0079 0.0021 -0.0186 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0027 -0.0018 -0.0218 13. (1.98385) BD ( 1) C 10 - H 13 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.6726 -0.0006 -0.4222 -0.0197 0.3460 -0.0098 -0.0100 0.0148 -0.0050 0.0088 -0.0033 ( 35.22%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0162 0.0132 -0.0069 14. (1.98385) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.0485 -0.0175 0.7962 0.0088 0.3377 -0.0100 0.0020 0.0026 0.0152 -0.0133 -0.0035 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0038 -0.0206 -0.0067 15. (1.98385) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.1048 0.0179 -0.0573 -0.0109 0.8579 0.0067 0.0014 0.0091 -0.0004 -0.0020 -0.0185 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0001 0.0030 -0.0218 16. (1.98385) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.7316 0.0156 0.4306 -0.0122 -0.1723 0.0095 -0.0157 0.0069 0.0072 -0.0034 0.0085 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0201 -0.0086 0.0028 17. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99865) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99983) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99983) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99983) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99942) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.61%)d37.38( 97.39%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.1028 -0.1181 0.0000 -0.0014 -0.0016 0.0000 -0.0256 -0.0294 0.8320 -0.5212 0.0772 0.0629 0.0057 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0050 0.0057 0.0000 -0.1049 -0.1205 0.0000 -0.0145 -0.0167 0.0674 0.1074 -0.6202 0.7568 0.0209 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.61%)d37.36( 97.39%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0251 0.0289 0.0000 0.0152 0.0176 0.0000 -0.1018 -0.1170 -0.0921 -0.1542 -0.0735 -0.0568 0.9659 29. (0.00448) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.5166 0.8266 0.0823 -0.1009 0.1815 30. (0.00448) RY*( 5) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0946 0.0392 0.7659 0.6280 0.0924 31. (0.00204) RY*( 6) P 1 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 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0001 -0.0001 32. (0.00048) RY*( 7) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0000 -0.0116 0.9926 0.0149 -0.0319 -0.0167 0.0078 0.1146 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.1015 -0.0582 0.0147 0.0047 -0.0276 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0009 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0016 0.0111 0.0150 -0.0740 0.0931 -0.0144 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0155 0.5058 0.0092 0.3004 -0.0037 -0.1196 0.1209 -0.0485 -0.0288 0.0674 -0.0732 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0015 0.0001 0.0036 0.4868 -0.0061 -0.8246 0.0000 -0.0040 0.1347 -0.0336 0.0576 -0.2458 -0.0027 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0002 0.0000 -0.0012 -0.1665 -0.0007 -0.0938 -0.0070 -0.9383 -0.0111 0.1880 0.1081 -0.0044 -0.1894 39. (0.00016) RY*( 4) C 2 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 0.0240 -0.6347 0.0142 -0.3743 -0.0057 0.1501 0.3253 -0.1304 -0.0769 0.1797 -0.1967 40. (0.00003) RY*( 5) C 2 s( 28.37%)p 0.21( 5.97%)d 2.31( 65.66%) 41. (0.00001) RY*( 6) C 2 s( 0.25%)p30.25( 7.42%)d99.99( 92.34%) 42. (0.00001) RY*( 7) C 2 s( 2.10%)p 1.50( 3.16%)d45.07( 94.74%) 43. (0.00000) RY*( 8) C 2 s( 0.63%)p 2.51( 1.57%)d99.99( 97.80%) 44. (0.00000) RY*( 9) C 2 s( 81.22%)p 0.02( 1.22%)d 0.22( 17.55%) 45. (0.00000) RY*(10) C 2 s( 3.00%)p 1.55( 4.65%)d30.78( 92.35%) 46. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1486 -0.1434 0.0696 47. (0.00007) RY*( 2) H 3 s( 4.57%)p20.87( 95.43%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1872 -0.1108 -0.0124 51. (0.00006) RY*( 2) H 4 s( 3.48%)p27.71( 96.52%) 52. (0.00005) RY*( 3) H 4 s( 1.09%)p90.94( 98.91%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00059) RY*( 1) H 5 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1976 -0.0605 0.0690 55. (0.00007) RY*( 2) H 5 s( 4.57%)p20.88( 95.43%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0022 -0.0731 -0.0012 -0.0394 0.0182 0.5946 0.0023 -0.0349 -0.0186 0.0015 0.1616 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 -0.0070 -0.9503 0.0000 -0.0014 -0.0009 -0.1172 -0.1371 0.2456 -0.0167 -0.0286 0.0534 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0091 0.0071 0.9555 0.0005 0.0620 0.0348 0.0195 -0.2648 0.1028 -0.0278 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 -0.0035 0.0919 -0.0019 0.0491 0.0282 -0.7447 0.0062 -0.0937 -0.0501 0.0041 0.4341 62. (0.00003) RY*( 5) C 6 s( 28.37%)p 0.21( 5.97%)d 2.31( 65.66%) 63. (0.00001) RY*( 6) C 6 s( 0.00%)p 1.00( 7.72%)d11.95( 92.28%) 64. (0.00001) RY*( 7) C 6 s( 0.00%)p 1.00( 7.72%)d11.95( 92.28%) 65. (0.00000) RY*( 8) C 6 s( 0.03%)p22.44( 0.64%)d99.99( 99.33%) 66. (0.00000) RY*( 9) C 6 s( 0.01%)p 1.00( 0.64%)d99.99( 99.36%) 67. (0.00000) RY*(10) C 6 s( 87.17%)p 0.02( 1.31%)d 0.13( 11.53%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0217 -0.0142 -0.2163 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.88( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0739 -0.0137 -0.2045 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.88( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0250 0.0693 -0.2051 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.88( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00114) RY*( 1) C 10 s( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0010 0.0314 -0.0169 -0.5515 -0.0072 -0.2352 -0.0150 -0.0061 0.1033 -0.1213 -0.0454 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0013 0.0001 0.0071 0.9562 0.0003 0.0463 0.0002 0.0230 0.2858 -0.0032 0.0208 -0.0062 -0.0284 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0007 0.0001 0.0000 -0.0031 -0.0028 -0.3751 0.0065 0.8810 0.0143 -0.0519 0.1383 0.0272 0.2455 83. (0.00016) RY*( 4) C 10 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 0.0016 -0.0413 -0.0261 0.6911 -0.0111 0.2936 -0.0390 -0.0166 0.2777 -0.3257 -0.1213 84. (0.00001) RY*( 5) C 10 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 85. (0.00001) RY*( 6) C 10 s( 0.11%)p71.01( 7.72%)d99.99( 92.17%) 86. (0.00001) RY*( 7) C 10 s( 5.45%)p 0.86( 4.68%)d16.50( 89.87%) 87. (0.00002) RY*( 8) C 10 s( 9.13%)p 0.48( 4.35%)d 9.48( 86.53%) 88. (0.00000) RY*( 9) C 10 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 89. (0.00001) RY*(10) C 10 s( 0.98%)p 6.76( 6.60%)d94.62( 92.42%) 90. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0624 0.1824 0.1018 91. (0.00006) RY*( 2) H 11 s( 3.42%)p28.25( 96.58%) 92. (0.00005) RY*( 3) H 11 s( 1.15%)p85.68( 98.85%) 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 -0.0055 0.2155 0.0315 95. (0.00007) RY*( 2) H 12 s( 4.57%)p20.88( 95.43%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00059) RY*( 1) H 13 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0332 0.1831 0.1135 99. (0.00007) RY*( 2) H 13 s( 4.57%)p20.87( 95.43%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00114) RY*( 1) C 14 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0143 -0.4663 0.0090 0.2919 -0.0074 -0.2404 -0.1089 0.0896 -0.0561 0.0528 -0.0433 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0001 0.0000 0.0038 0.5079 0.0060 0.8117 0.0000 0.0007 0.1480 0.0150 -0.0077 0.2445 -0.0328 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0001 0.0000 -0.0024 -0.3253 0.0015 0.2028 0.0065 0.8774 0.0354 0.0935 -0.1077 0.0028 0.2479 105. (0.00016) RY*( 4) C 14 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 -0.0221 0.5840 0.0138 -0.3657 -0.0114 0.3010 -0.2924 0.2406 -0.1507 0.1419 -0.1161 106. (0.00001) RY*( 5) C 14 s( 99.90%)p 0.00( 0.00%)d 0.00( 0.10%) 107. (0.00002) RY*( 6) C 14 s( 7.49%)p 0.76( 5.69%)d11.59( 86.82%) 108. (0.00001) RY*( 7) C 14 s( 4.27%)p 0.70( 2.99%)d21.70( 92.73%) 109. (0.00001) RY*( 8) C 14 s( 1.46%)p 1.28( 1.86%)d66.21( 96.68%) 110. (0.00001) RY*( 9) C 14 s( 1.46%)p 4.59( 6.71%)d62.75( 91.82%) 111. (0.00001) RY*(10) C 14 s( 0.98%)p 6.87( 6.74%)d94.07( 92.28%) 112. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1757 -0.0578 0.1153 113. (0.00007) RY*( 2) H 15 s( 4.57%)p20.87( 95.43%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1861 -0.1082 0.0338 117. (0.00006) RY*( 2) H 16 s( 3.54%)p27.24( 96.46%) 118. (0.00005) RY*( 3) H 16 s( 1.03%)p96.04( 98.97%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1291 -0.1414 0.1040 121. (0.00006) RY*( 2) H 17 s( 3.39%)p28.54( 96.61%) 122. (0.00005) RY*( 3) H 17 s( 1.19%)p83.31( 98.81%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.04345) BD*( 1) P 1 - C 2 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.7267 -0.0010 0.0000 0.4287 -0.0006 0.0000 -0.1719 0.0002 0.0672 -0.0269 -0.0159 0.0371 -0.0406 ( 40.43%) -0.6358* C 2 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.7292 0.0134 -0.4301 0.0079 0.1725 -0.0032 0.0211 -0.0085 -0.0050 0.0117 -0.0128 125. (0.04345) BD*( 1) P 1 - C 6 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.1052 -0.0001 0.0000 0.0563 -0.0001 0.0000 -0.8528 0.0012 -0.0013 0.0193 0.0103 -0.0008 -0.0897 ( 40.43%) -0.6358* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.1056 0.0019 -0.0565 0.0010 0.8557 -0.0157 -0.0004 0.0061 0.0033 -0.0003 -0.0282 126. (0.04345) BD*( 1) P 1 - C 10 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.0472 -0.0001 0.0000 -0.7913 0.0011 0.0000 -0.3362 0.0005 -0.0081 -0.0034 0.0574 -0.0673 -0.0250 ( 40.43%) -0.6358* C 10 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.0474 0.0009 0.7940 -0.0146 0.3373 -0.0062 -0.0025 -0.0011 0.0180 -0.0212 -0.0079 127. (0.04345) BD*( 1) P 1 - C 14 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.6687 0.0010 0.0000 0.4189 -0.0006 0.0000 -0.3447 0.0005 -0.0604 0.0497 -0.0311 0.0293 -0.0240 ( 40.43%) -0.6358* C 14 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.6710 -0.0123 -0.4203 0.0077 0.3458 -0.0063 -0.0190 0.0156 -0.0098 0.0092 -0.0075 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.6734 -0.0173 0.4206 -0.0124 -0.3462 0.0055 0.0134 -0.0106 0.0107 -0.0016 0.0047 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0189 -0.0084 0.0076 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.1068 0.0188 0.0573 0.0111 -0.8577 -0.0022 0.0013 0.0009 0.0008 0.0007 0.0207 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0054 -0.0030 0.0211 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.0464 -0.0192 -0.7962 -0.0091 -0.3379 0.0054 0.0060 0.0042 -0.0141 0.0123 0.0050 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0017 0.0207 0.0074 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.7313 -0.0008 -0.4303 -0.0003 0.1740 0.0220 0.0163 -0.0008 -0.0005 0.0090 -0.0091 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0179 0.0105 -0.0075 132. (0.00439) BD*( 1) C 6 - H 8 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.6718 0.0046 0.4221 0.0003 -0.3477 -0.0215 0.0155 -0.0067 0.0043 -0.0084 0.0075 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0156 -0.0103 0.0116 133. (0.00439) BD*( 1) C 6 - H 9 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.0467 0.0026 -0.7956 0.0036 -0.3394 -0.0215 0.0012 0.0006 -0.0076 0.0177 0.0076 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0015 0.0188 0.0114 134. (0.00439) BD*( 1) C 10 - H 11 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.7305 0.0032 -0.4322 -0.0196 0.1725 -0.0093 0.0112 -0.0096 -0.0026 0.0115 -0.0085 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0172 0.0134 -0.0028 135. (0.00439) BD*( 1) C 10 - H 12 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.1057 0.0010 0.0554 -0.0210 -0.8579 -0.0065 0.0009 -0.0042 -0.0079 -0.0021 0.0186 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0027 0.0018 0.0218 136. (0.00439) BD*( 1) C 10 - H 13 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.6726 0.0006 0.4222 0.0197 -0.3460 0.0098 0.0100 -0.0148 0.0050 -0.0088 0.0033 ( 64.78%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0162 -0.0132 0.0069 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.0485 0.0175 -0.7962 -0.0088 -0.3377 0.0100 -0.0020 -0.0026 -0.0152 0.0133 0.0035 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0038 0.0206 0.0067 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.1048 -0.0179 0.0573 0.0109 -0.8579 -0.0067 -0.0014 -0.0091 0.0004 0.0020 0.0185 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0001 -0.0030 0.0218 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.7316 -0.0156 -0.4306 0.0122 0.1723 -0.0095 0.0157 -0.0069 -0.0072 0.0034 -0.0085 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0201 0.0086 -0.0028 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) C 2 - H 3 66.6 328.4 67.0 329.4 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 171.6 28.3 170.6 28.6 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 67.2 93.0 67.6 91.9 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 78.0 210.5 77.0 210.5 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 66.0 327.8 64.9 327.7 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 66.6 93.4 65.5 93.6 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 78.7 210.9 79.2 211.9 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 172.2 25.2 172.6 17.9 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 66.7 327.6 67.3 326.7 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 67.3 93.8 67.9 94.7 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 172.3 31.0 172.7 38.1 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 78.7 210.1 79.2 209.2 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /134. BD*( 1) C 10 - H 11 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /130. BD*( 1) C 2 - H 5 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /132. BD*( 1) C 6 - H 8 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 8. BD ( 1) C 6 - H 7 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 9. BD ( 1) C 6 - H 8 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 10. BD ( 1) C 6 - H 9 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 14. BD ( 1) C 14 - H 15 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.70 7.50 0.066 22. CR ( 1) C 2 / 33. RY*( 8) P 1 0.86 10.49 0.085 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 32. RY*( 7) P 1 1.19 10.49 0.100 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 34. RY*( 9) P 1 1.02 10.49 0.093 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 25. CR ( 1) C 14 / 33. RY*( 8) P 1 0.73 10.49 0.078 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98030 -0.78613 125(g),127(g),126(g),131(v) 139(v),134(v) 2. BD ( 1) P 1 - C 6 1.98030 -0.78611 124(g),126(g),127(g),129(v) 135(v),138(v) 3. BD ( 1) P 1 - C 10 1.98030 -0.78612 124(g),125(g),127(g),137(v) 130(v),133(v) 4. BD ( 1) P 1 - C 14 1.98030 -0.78613 126(g),124(g),125(g),132(v) 128(v),136(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69146 127(v) 6. BD ( 1) C 2 - H 4 1.98385 -0.69146 125(v) 7. BD ( 1) C 2 - H 5 1.98385 -0.69146 126(v) 8. BD ( 1) C 6 - H 7 1.98385 -0.69146 124(v) 9. BD ( 1) C 6 - H 8 1.98385 -0.69146 127(v) 10. BD ( 1) C 6 - H 9 1.98385 -0.69146 126(v) 11. BD ( 1) C 10 - H 11 1.98385 -0.69146 124(v) 12. BD ( 1) C 10 - H 12 1.98385 -0.69146 125(v) 13. BD ( 1) C 10 - H 13 1.98385 -0.69146 127(v) 14. BD ( 1) C 14 - H 15 1.98385 -0.69146 126(v) 15. BD ( 1) C 14 - H 16 1.98385 -0.69146 125(v) 16. BD ( 1) C 14 - H 17 1.98385 -0.69146 124(v) 17. CR ( 1) P 1 2.00000 -76.49163 18. CR ( 2) P 1 1.99865 -7.46627 124(g),126(g),127(g),125(g) 19. CR ( 3) P 1 1.99983 -4.96018 20. CR ( 4) P 1 1.99983 -4.96018 21. CR ( 5) P 1 1.99983 -4.96018 22. CR ( 1) C 2 1.99942 -10.25527 33(v),46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25527 32(v),68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25527 34(v),90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25527 33(v),112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85500 27. RY*( 2) P 1 0.00546 0.85500 28. RY*( 3) P 1 0.00546 0.85500 29. RY*( 4) P 1 0.00448 0.65130 30. RY*( 5) P 1 0.00448 0.65130 31. RY*( 6) P 1 0.00204 0.50089 32. RY*( 7) P 1 0.00048 0.22990 33. RY*( 8) P 1 0.00048 0.22993 34. RY*( 9) P 1 0.00048 0.22991 35. RY*( 10) P 1 0.00000 3.25254 36. RY*( 1) C 2 0.00114 0.96568 37. RY*( 2) C 2 0.00094 0.65359 38. RY*( 3) C 2 0.00094 0.65366 39. RY*( 4) C 2 0.00016 0.83835 40. RY*( 5) C 2 0.00003 2.13148 41. RY*( 6) C 2 0.00001 1.89287 42. RY*( 7) C 2 0.00001 1.81487 43. RY*( 8) C 2 0.00000 2.02995 44. RY*( 9) C 2 0.00000 3.57126 45. RY*( 10) C 2 0.00000 2.25171 46. RY*( 1) H 3 0.00059 0.56864 47. RY*( 2) H 3 0.00007 2.06272 48. RY*( 3) H 3 0.00005 2.14036 49. RY*( 4) H 3 0.00000 2.81555 50. RY*( 1) H 4 0.00059 0.56863 51. RY*( 2) H 4 0.00006 2.08119 52. RY*( 3) H 4 0.00005 2.12190 53. RY*( 4) H 4 0.00000 2.81556 54. RY*( 1) H 5 0.00059 0.56863 55. RY*( 2) H 5 0.00007 2.06273 56. RY*( 3) H 5 0.00005 2.14037 57. RY*( 4) H 5 0.00000 2.81554 58. RY*( 1) C 6 0.00114 0.96567 59. RY*( 2) C 6 0.00094 0.65368 60. RY*( 3) C 6 0.00094 0.65367 61. RY*( 4) C 6 0.00016 0.83834 62. RY*( 5) C 6 0.00003 2.13143 63. RY*( 6) C 6 0.00001 1.87779 64. RY*( 7) C 6 0.00001 1.87776 65. RY*( 8) C 6 0.00000 2.05796 66. RY*( 9) C 6 0.00000 2.05749 67. RY*( 10) C 6 0.00000 3.68960 68. RY*( 1) H 7 0.00059 0.56860 69. RY*( 2) H 7 0.00007 2.06276 70. RY*( 3) H 7 0.00005 2.14037 71. RY*( 4) H 7 0.00000 2.81555 72. RY*( 1) H 8 0.00059 0.56860 73. RY*( 2) H 8 0.00007 2.06276 74. RY*( 3) H 8 0.00005 2.14037 75. RY*( 4) H 8 0.00000 2.81555 76. RY*( 1) H 9 0.00059 0.56862 77. RY*( 2) H 9 0.00007 2.06274 78. RY*( 3) H 9 0.00005 2.14037 79. RY*( 4) H 9 0.00000 2.81554 80. RY*( 1) C 10 0.00114 0.96568 81. RY*( 2) C 10 0.00094 0.65356 82. RY*( 3) C 10 0.00094 0.65366 83. RY*( 4) C 10 0.00016 0.83833 84. RY*( 5) C 10 0.00001 4.05532 85. RY*( 6) C 10 0.00001 1.87816 86. RY*( 7) C 10 0.00001 1.75899 87. RY*( 8) C 10 0.00002 1.80575 88. RY*( 9) C 10 0.00000 2.05746 89. RY*( 10) C 10 0.00001 2.13649 90. RY*( 1) H 11 0.00059 0.56864 91. RY*( 2) H 11 0.00006 2.08228 92. RY*( 3) H 11 0.00005 2.12079 93. RY*( 4) H 11 0.00000 2.81555 94. RY*( 1) H 12 0.00059 0.56862 95. RY*( 2) H 12 0.00007 2.06274 96. RY*( 3) H 12 0.00005 2.14037 97. RY*( 4) H 12 0.00000 2.81555 98. RY*( 1) H 13 0.00059 0.56866 99. RY*( 2) H 13 0.00007 2.06272 100. RY*( 3) H 13 0.00005 2.14036 101. RY*( 4) H 13 0.00000 2.81554 102. RY*( 1) C 14 0.00114 0.96566 103. RY*( 2) C 14 0.00094 0.65364 104. RY*( 3) C 14 0.00094 0.65367 105. RY*( 4) C 14 0.00016 0.83834 106. RY*( 5) C 14 0.00001 4.05521 107. RY*( 6) C 14 0.00002 1.88291 108. RY*( 7) C 14 0.00001 1.76975 109. RY*( 8) C 14 0.00001 1.93734 110. RY*( 9) C 14 0.00001 1.91552 111. RY*( 10) C 14 0.00001 2.13131 112. RY*( 1) H 15 0.00059 0.56862 113. RY*( 2) H 15 0.00007 2.06272 114. RY*( 3) H 15 0.00005 2.14036 115. RY*( 4) H 15 0.00000 2.81556 116. RY*( 1) H 16 0.00059 0.56863 117. RY*( 2) H 16 0.00006 2.08023 118. RY*( 3) H 16 0.00005 2.12286 119. RY*( 4) H 16 0.00000 2.81554 120. RY*( 1) H 17 0.00059 0.56863 121. RY*( 2) H 17 0.00006 2.08287 122. RY*( 3) H 17 0.00005 2.12022 123. RY*( 4) H 17 0.00000 2.81555 124. BD*( 1) P 1 - C 2 0.04345 0.03227 125. BD*( 1) P 1 - C 6 0.04345 0.03226 126. BD*( 1) P 1 - C 10 0.04345 0.03227 127. BD*( 1) P 1 - C 14 0.04345 0.03227 128. BD*( 1) C 2 - H 3 0.00439 0.27754 129. BD*( 1) C 2 - H 4 0.00439 0.27755 130. BD*( 1) C 2 - H 5 0.00439 0.27754 131. BD*( 1) C 6 - H 7 0.00439 0.27754 132. BD*( 1) C 6 - H 8 0.00439 0.27754 133. BD*( 1) C 6 - H 9 0.00439 0.27754 134. BD*( 1) C 10 - H 11 0.00439 0.27754 135. BD*( 1) C 10 - H 12 0.00439 0.27755 136. BD*( 1) C 10 - H 13 0.00439 0.27754 137. BD*( 1) C 14 - H 15 0.00439 0.27755 138. BD*( 1) C 14 - H 16 0.00439 0.27754 139. BD*( 1) C 14 - H 17 0.00439 0.27755 ------------------------------- Total Lewis 49.72320 ( 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-CX1-29-15-4\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\06-M ar-2015\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\kyh12_ P(CH3)4_MO\\1,1\P,0,-0.00000423,0.00001981,0.00003547\C,0,-1.53300667, 0.90434448,0.36259872\H,0,-2.38744137,0.37845818,-0.07187313\H,0,-1.67 393972,0.9802758,1.44414615\H,0,-1.4811284,1.91080218,-0.06135206\C,0, 0.22190391,-0.11866837,-1.7988772\H,0,1.14374559,-0.66105177,-2.025625 25\H,0,-0.62308808,-0.6506562,-2.2442534\H,0,0.28161499,0.88264297,-2. 23384771\C,0,-0.09957921,-1.66928456,0.70917545\H,0,0.81994008,-2.2206 1569,0.49492305\H,0,-0.23308527,-1.60660014,1.79251597\H,0,-0.94690401 ,-2.20796491,0.27645343\C,0,1.41069768,0.88358861,0.72706514\H,0,1.477 7125,1.88992033,0.30494509\H,0,1.28462297,0.9594475,1.81045832\H,0,2.3 3791989,0.34516368,0.51320491\\Version=ES64L-G09RevD.01\State=1-A\HF=- 500.8270062\RMSD=4.583e-09\Dipole=-0.0000347,0.0000286,0.0000261\Quadr upole=0.0002532,-0.0000633,-0.0001899,-0.0000327,-0.0000396,-0.0000046 \PG=C01 [X(C4H12P1)]\\@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 0 minutes 38.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 6 14:43:05 2015.