Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80314/Gau-16809.inp" -scrdir="/home/scan-user-1/run/80314/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16810. 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 15-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5425165.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; -------------- Energy [PMe4]+ -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.58829 -1.25909 1.16946 H -1.34805 -1.88438 0.69291 H 0.24533 -1.89134 1.48665 H -1.02405 -0.77686 2.04858 C 1.26077 1.03127 0.80389 H 2.10445 0.4114 1.11899 H 1.61963 1.7925 0.10602 H 0.8349 1.52505 1.68142 C 0.72167 -0.81456 -1.45418 H -0.03108 -1.43758 -1.9446 H 1.07881 -0.06297 -2.16327 H 1.56174 -1.44461 -1.14993 C -1.3941 1.04229 -0.51918 H -1.8342 1.53659 0.35104 H -1.04846 1.80326 -1.224 H -2.15817 0.42885 -1.00417 P -0.00007 0.00005 0.00003 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588285 -1.259094 1.169455 2 1 0 -1.348047 -1.884375 0.692906 3 1 0 0.245331 -1.891338 1.486652 4 1 0 -1.024046 -0.776861 2.048579 5 6 0 1.260765 1.031269 0.803890 6 1 0 2.104446 0.411402 1.118991 7 1 0 1.619626 1.792497 0.106019 8 1 0 0.834899 1.525051 1.681419 9 6 0 0.721666 -0.814562 -1.454175 10 1 0 -0.031083 -1.437581 -1.944599 11 1 0 1.078814 -0.062973 -2.163270 12 1 0 1.561735 -1.444612 -1.149925 13 6 0 -1.394103 1.042290 -0.519175 14 1 0 -1.834196 1.536592 0.351040 15 1 0 -1.048461 1.803255 -1.223998 16 1 0 -2.158168 0.428852 -1.004174 17 15 0 -0.000074 0.000045 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093304 0.000000 3 H 1.093280 1.780150 0.000000 4 H 1.093296 1.780285 1.780208 0.000000 5 C 2.966207 3.913975 3.168423 3.168430 0.000000 6 H 3.169212 4.167955 2.982297 3.473264 1.093308 7 H 3.913818 4.761398 4.167190 4.167030 1.093286 8 H 3.168442 4.167325 3.472353 2.981490 1.093270 9 C 2.965976 3.168307 3.167776 3.913849 2.965902 10 H 3.168543 2.981686 3.472144 4.167493 3.913858 11 H 3.913691 4.167121 4.166478 4.761442 3.167730 12 H 3.168048 3.472211 2.980608 4.166843 3.168274 13 C 2.966004 3.168064 3.913727 3.168535 2.966302 14 H 3.168274 3.472208 4.167103 2.981618 3.168471 15 H 3.913868 4.166880 4.761464 4.167416 3.168725 16 H 3.168337 2.981174 4.167050 3.472647 3.914218 17 P 1.816311 2.418295 2.418183 2.418403 1.816407 6 7 8 9 10 6 H 0.000000 7 H 1.780052 0.000000 8 H 1.779969 1.780227 0.000000 9 C 3.168004 3.168169 3.913893 0.000000 10 H 4.167110 4.166927 4.761840 1.093298 0.000000 11 H 3.471338 2.980758 4.166887 1.093278 1.780235 12 H 2.981158 3.472697 4.166977 1.093274 1.780063 13 C 3.914263 3.168003 3.169246 2.966244 3.168504 14 H 4.167577 3.471946 2.982299 3.913969 4.167359 15 H 4.167454 2.981233 3.473599 3.168485 3.472368 16 H 4.762144 4.166987 4.168035 3.168915 2.982023 17 P 2.418740 2.418170 2.418658 1.816368 2.418532 11 12 13 14 15 11 H 0.000000 12 H 1.780171 0.000000 13 C 3.168592 3.914014 0.000000 14 H 4.167252 4.761599 1.093293 0.000000 15 H 2.981667 4.167403 1.093303 1.780234 0.000000 16 H 3.473247 4.167588 1.093309 1.780070 1.780100 17 P 2.418227 2.418402 1.816359 2.418303 2.418453 16 17 16 H 0.000000 17 P 2.418608 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587412 -1.259890 -1.169036 2 1 0 1.346693 -1.885581 -0.692258 3 1 0 -0.246654 -1.891620 -1.486074 4 1 0 1.023567 -0.778251 -2.048291 5 6 0 -1.259970 1.031945 -0.804268 6 1 0 -2.104093 0.412600 -1.119215 7 1 0 -1.618303 1.793654 -0.106651 8 1 0 -0.833702 1.525141 -1.681932 9 6 0 -0.722330 -0.813579 1.454396 10 1 0 0.029938 -1.436998 1.945048 11 1 0 -1.078958 -0.061507 2.163240 12 1 0 -1.562848 -1.443106 1.150304 13 6 0 1.394845 1.041427 0.518914 14 1 0 1.835341 1.535134 -0.351435 15 1 0 1.049731 1.802865 1.223484 16 1 0 2.158437 0.427578 1.004139 17 15 0 0.000074 0.000045 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093671 3.3089145 3.3086690 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 262.6792455856 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826985828 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 -- -77.34287 -10.37611 -10.37611 -10.37610 -10.37609 Alpha occ. eigenvalues -- -6.80828 -4.96983 -4.96982 -4.96982 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89085 -0.89084 -0.73303 -0.63375 Alpha occ. eigenvalues -- -0.63374 -0.63373 -0.60225 -0.60224 -0.57876 Alpha occ. eigenvalues -- -0.57875 -0.57873 -0.53933 -0.53929 -0.53928 Alpha virt. eigenvalues -- -0.11007 -0.11004 -0.11002 -0.10151 -0.05097 Alpha virt. eigenvalues -- -0.04131 -0.04128 -0.03823 -0.03821 -0.03819 Alpha virt. eigenvalues -- 0.00638 0.00640 0.00640 0.02555 0.02557 Alpha virt. eigenvalues -- 0.02558 0.19718 0.19721 0.19724 0.24762 Alpha virt. eigenvalues -- 0.24763 0.29672 0.43580 0.43583 0.43586 Alpha virt. eigenvalues -- 0.46738 0.46744 0.46749 0.47410 0.56967 Alpha virt. eigenvalues -- 0.56968 0.57685 0.57690 0.57698 0.68546 Alpha virt. eigenvalues -- 0.68548 0.68551 0.69734 0.69736 0.69739 Alpha virt. eigenvalues -- 0.71110 0.71621 0.71624 0.71626 0.74108 Alpha virt. eigenvalues -- 0.74110 0.81610 0.81613 0.81617 1.09558 Alpha virt. eigenvalues -- 1.09561 1.09579 1.22822 1.22824 1.22825 Alpha virt. eigenvalues -- 1.23845 1.30719 1.30721 1.50564 1.50573 Alpha virt. eigenvalues -- 1.50580 1.75109 1.85235 1.85236 1.85238 Alpha virt. eigenvalues -- 1.85335 1.87443 1.87447 1.88016 1.88017 Alpha virt. eigenvalues -- 1.88019 1.93279 1.93279 1.93280 1.96528 Alpha virt. eigenvalues -- 1.96535 1.96542 2.14666 2.14674 2.14679 Alpha virt. eigenvalues -- 2.19092 2.19096 2.19100 2.19396 2.19397 Alpha virt. eigenvalues -- 2.41986 2.47521 2.47529 2.47538 2.61134 Alpha virt. eigenvalues -- 2.61136 2.65360 2.65366 2.65372 2.67385 Alpha virt. eigenvalues -- 2.67387 2.67397 2.95827 3.00646 3.00651 Alpha virt. eigenvalues -- 3.00656 3.22461 3.22463 3.22466 3.24337 Alpha virt. eigenvalues -- 3.24339 3.25162 3.25164 3.25167 3.34970 Alpha virt. eigenvalues -- 4.26249 4.27339 4.27340 4.27346 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34287 -10.37611 -10.37611 -10.37610 -10.37609 1 1 C 1S 0.00000 -0.00398 -0.08370 -0.31007 0.93955 2 2S 0.00007 -0.00019 -0.00406 -0.01554 0.04757 3 2PX -0.00003 0.00005 0.00001 0.00006 -0.00012 4 2PY 0.00006 0.00000 -0.00006 -0.00008 0.00028 5 2PZ 0.00006 0.00002 -0.00002 -0.00012 0.00024 6 3S 0.00069 0.00000 0.00018 0.00415 -0.01602 7 3PX 0.00002 -0.00016 0.00036 0.00005 0.00074 8 3PY -0.00005 -0.00003 -0.00057 -0.00031 -0.00164 9 3PZ -0.00005 -0.00013 -0.00070 -0.00009 -0.00148 10 4XX 0.00000 0.00001 0.00078 0.00280 -0.00845 11 4YY -0.00007 0.00003 0.00071 0.00285 -0.00859 12 4ZZ -0.00006 0.00006 0.00077 0.00279 -0.00858 13 4XY 0.00005 0.00004 0.00002 -0.00001 0.00010 14 4XZ 0.00005 0.00002 0.00000 0.00001 0.00010 15 4YZ -0.00011 0.00002 -0.00004 0.00002 -0.00021 16 2 H 1S -0.00007 -0.00003 0.00004 0.00008 -0.00008 17 2S -0.00033 0.00051 -0.00037 -0.00111 0.00155 18 3PX 0.00003 -0.00002 -0.00002 0.00000 0.00016 19 3PY -0.00003 0.00006 0.00000 0.00001 -0.00011 20 3PZ 0.00000 0.00002 0.00000 -0.00006 0.00013 21 3 H 1S -0.00007 0.00003 0.00004 0.00008 -0.00008 22 2S -0.00033 -0.00055 -0.00031 -0.00111 0.00155 23 3PX -0.00002 0.00000 0.00001 0.00005 -0.00020 24 3PY -0.00003 -0.00007 0.00000 0.00001 -0.00011 25 3PZ -0.00002 -0.00003 0.00002 -0.00003 -0.00005 26 4 H 1S -0.00007 0.00000 0.00007 0.00004 -0.00008 27 2S -0.00033 -0.00005 -0.00095 -0.00044 0.00172 28 3PX 0.00002 0.00003 0.00002 -0.00004 0.00008 29 3PY 0.00000 0.00000 -0.00004 -0.00002 0.00014 30 3PZ -0.00003 0.00001 -0.00005 0.00008 -0.00015 31 5 C 1S 0.00000 0.73848 0.65677 0.05386 0.07946 32 2S 0.00007 0.03725 0.03329 0.00282 0.00420 33 2PX 0.00006 0.00024 0.00017 0.00003 0.00001 34 2PY -0.00005 -0.00016 -0.00018 0.00000 0.00002 35 2PZ 0.00004 0.00015 0.00011 -0.00003 0.00003 36 3S 0.00069 -0.01161 -0.01140 -0.00154 -0.00257 37 3PX -0.00005 -0.00070 -0.00118 -0.00060 -0.00093 38 3PY 0.00004 0.00043 0.00115 0.00040 0.00067 39 3PZ -0.00003 -0.00042 -0.00079 -0.00016 -0.00068 40 4XX -0.00007 -0.00672 -0.00604 -0.00047 -0.00075 41 4YY -0.00004 -0.00673 -0.00594 -0.00049 -0.00075 42 4ZZ -0.00002 -0.00667 -0.00593 -0.00051 -0.00069 43 4XY 0.00009 0.00011 0.00013 0.00002 0.00008 44 4XZ -0.00007 -0.00007 -0.00012 -0.00004 -0.00003 45 4YZ 0.00006 0.00008 0.00008 0.00005 0.00004 46 6 H 1S -0.00007 -0.00008 -0.00007 0.00003 0.00005 47 2S -0.00033 0.00124 0.00147 -0.00024 -0.00052 48 3PX -0.00003 -0.00014 -0.00007 -0.00002 -0.00007 49 3PY -0.00001 -0.00011 -0.00013 -0.00001 0.00000 50 3PZ -0.00002 -0.00005 -0.00001 -0.00004 -0.00002 51 7 H 1S -0.00007 -0.00011 -0.00004 0.00004 0.00002 52 2S -0.00033 0.00174 0.00086 -0.00051 0.00013 53 3PX -0.00002 0.00000 -0.00007 -0.00003 0.00002 54 3PY 0.00003 0.00009 0.00011 0.00007 0.00000 55 3PZ 0.00001 0.00013 0.00012 0.00000 0.00003 56 8 H 1S -0.00007 -0.00011 -0.00004 -0.00001 0.00004 57 2S -0.00033 0.00174 0.00084 0.00043 -0.00036 58 3PX 0.00000 0.00011 0.00007 0.00004 0.00001 59 3PY 0.00002 0.00005 0.00006 -0.00004 0.00005 60 3PZ -0.00003 -0.00010 -0.00015 0.00002 -0.00003 61 9 C 1S 0.00000 -0.00523 -0.10754 0.94016 0.30071 62 2S 0.00007 -0.00025 -0.00526 0.04751 0.01536 63 2PX 0.00004 0.00004 -0.00002 0.00016 0.00004 64 2PY 0.00004 0.00000 -0.00006 0.00017 0.00008 65 2PZ -0.00007 0.00002 0.00004 -0.00033 -0.00007 66 3S 0.00069 0.00002 0.00055 -0.01540 -0.00603 67 3PX -0.00003 -0.00020 -0.00039 -0.00071 -0.00060 68 3PY -0.00003 -0.00002 -0.00030 -0.00073 -0.00084 69 3PZ 0.00006 -0.00005 0.00080 0.00143 0.00121 70 4XX -0.00001 0.00008 0.00098 -0.00848 -0.00271 71 4YY -0.00002 0.00005 0.00095 -0.00851 -0.00269 72 4ZZ -0.00011 0.00001 0.00097 -0.00864 -0.00282 73 4XY -0.00004 0.00002 -0.00002 -0.00008 -0.00003 74 4XZ 0.00008 -0.00003 0.00001 0.00012 0.00009 75 4YZ 0.00009 0.00001 0.00004 0.00015 0.00006 76 10 H 1S -0.00007 -0.00003 0.00005 -0.00011 0.00002 77 2S -0.00033 0.00051 -0.00042 0.00190 0.00001 78 3PX 0.00001 0.00001 -0.00002 0.00018 0.00007 79 3PY -0.00002 0.00005 -0.00001 -0.00011 -0.00005 80 3PZ 0.00003 -0.00005 -0.00002 0.00005 0.00007 81 11 H 1S -0.00007 0.00000 0.00008 -0.00009 -0.00001 82 2S -0.00033 -0.00005 -0.00099 0.00162 0.00066 83 3PX -0.00002 0.00003 -0.00003 -0.00007 0.00000 84 3PY 0.00001 0.00000 -0.00002 0.00018 0.00007 85 3PZ 0.00003 0.00002 0.00005 0.00013 0.00000 86 12 H 1S -0.00007 0.00003 0.00004 -0.00011 0.00002 87 2S -0.00033 -0.00055 -0.00037 0.00190 0.00001 88 3PX -0.00003 -0.00003 0.00003 -0.00014 -0.00010 89 3PY -0.00002 -0.00005 0.00000 -0.00011 -0.00005 90 3PZ 0.00001 0.00004 0.00000 -0.00011 -0.00001 91 13 C 1S 0.00000 -0.66369 0.73213 0.05438 0.08040 92 2S 0.00007 -0.03346 0.03709 0.00284 0.00425 93 2PX -0.00007 0.00024 -0.00022 0.00001 -0.00003 94 2PY -0.00005 0.00014 -0.00020 0.00000 0.00002 95 2PZ -0.00003 0.00010 -0.00007 -0.00005 0.00001 96 3S 0.00069 0.01032 -0.01258 -0.00155 -0.00258 97 3PX 0.00005 -0.00061 0.00141 0.00049 0.00110 98 3PY 0.00004 -0.00031 0.00120 0.00040 0.00067 99 3PZ 0.00002 -0.00025 0.00050 0.00038 0.00033 100 4XX -0.00010 0.00606 -0.00676 -0.00054 -0.00075 101 4YY -0.00004 0.00605 -0.00663 -0.00050 -0.00076 102 4ZZ 0.00001 0.00597 -0.00658 -0.00046 -0.00071 103 4XY -0.00010 0.00011 -0.00015 -0.00005 -0.00008 104 4XZ -0.00005 0.00004 -0.00010 0.00001 -0.00004 105 4YZ -0.00004 0.00004 -0.00006 0.00001 -0.00004 106 14 H 1S -0.00007 0.00010 -0.00005 -0.00001 0.00004 107 2S -0.00033 -0.00164 0.00102 0.00043 -0.00035 108 3PX 0.00003 0.00000 0.00008 -0.00004 0.00002 109 3PY 0.00002 -0.00005 0.00007 -0.00004 0.00005 110 3PZ -0.00002 0.00013 -0.00016 -0.00002 -0.00003 111 15 H 1S -0.00007 0.00010 -0.00005 0.00004 0.00002 112 2S -0.00033 -0.00164 0.00104 -0.00051 0.00013 113 3PX 0.00000 0.00010 -0.00007 0.00002 -0.00003 114 3PY 0.00003 -0.00008 0.00012 0.00007 0.00000 115 3PZ 0.00002 -0.00006 0.00014 0.00002 0.00000 116 16 H 1S -0.00007 0.00007 -0.00008 0.00003 0.00005 117 2S -0.00033 -0.00108 0.00160 -0.00024 -0.00052 118 3PX 0.00003 -0.00012 0.00006 0.00005 0.00006 119 3PY -0.00001 0.00009 -0.00014 -0.00001 0.00000 120 3PZ 0.00002 -0.00008 0.00005 -0.00001 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113 3PX 0.00289 114 3PY 0.00527 115 3PZ 0.00467 116 16 H 1S 0.51536 117 2S 0.27858 118 3PX 0.00546 119 3PY 0.00393 120 3PZ 0.00343 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21067 127 3PX 0.79625 128 3PY 0.79623 129 3PZ 0.79624 130 4S 0.14923 131 4PX 0.13201 132 4PY 0.13202 133 4PZ 0.13198 134 5XX 0.00760 135 5YY 0.00226 136 5ZZ 0.00812 137 5XY 0.05657 138 5XZ 0.04485 139 5YZ 0.05550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135809 0.377498 0.377513 0.377532 -0.032262 -0.001791 2 H 0.377498 0.484080 -0.016371 -0.016360 0.001668 0.000006 3 H 0.377513 -0.016371 0.484061 -0.016355 -0.001796 0.000782 4 H 0.377532 -0.016360 -0.016355 0.484033 -0.001796 -0.000137 5 C -0.032262 0.001668 -0.001796 -0.001796 5.135797 0.377492 6 H -0.001791 0.000006 0.000782 -0.000137 0.377492 0.484036 7 H 0.001669 -0.000029 0.000006 0.000006 0.377507 -0.016374 8 H -0.001792 0.000006 -0.000137 0.000785 0.377516 -0.016384 9 C -0.032274 -0.001793 -0.001798 0.001668 -0.032284 -0.001797 10 H -0.001792 0.000784 -0.000137 0.000006 0.001668 0.000006 11 H 0.001669 0.000006 0.000006 -0.000029 -0.001796 -0.000138 12 H -0.001797 -0.000137 0.000786 0.000006 -0.001795 0.000785 13 C -0.032280 -0.001795 0.001669 -0.001792 -0.032250 0.001666 14 H -0.001794 -0.000137 0.000006 0.000784 -0.001794 0.000006 15 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.000006 16 H -0.001795 0.000785 0.000006 -0.000137 0.001666 -0.000029 17 P 0.345294 -0.021429 -0.021421 -0.021429 0.345361 -0.021383 7 8 9 10 11 12 1 C 0.001669 -0.001792 -0.032274 -0.001792 0.001669 -0.001797 2 H -0.000029 0.000006 -0.001793 0.000784 0.000006 -0.000137 3 H 0.000006 -0.000137 -0.001798 -0.000137 0.000006 0.000786 4 H 0.000006 0.000785 0.001668 0.000006 -0.000029 0.000006 5 C 0.377507 0.377516 -0.032284 0.001668 -0.001796 -0.001795 6 H -0.016374 -0.016384 -0.001797 0.000006 -0.000138 0.000785 7 H 0.484080 -0.016354 -0.001794 0.000006 0.000786 -0.000137 8 H -0.016354 0.484047 0.001668 -0.000029 0.000006 0.000006 9 C -0.001794 0.001668 5.135804 0.377526 0.377506 0.377506 10 H 0.000006 -0.000029 0.377526 0.484039 -0.016356 -0.016373 11 H 0.000786 0.000006 0.377506 -0.016356 0.484080 -0.016365 12 H -0.000137 0.000006 0.377506 -0.016373 -0.016365 0.484050 13 C -0.001799 -0.001790 -0.032265 -0.001793 -0.001794 0.001668 14 H -0.000137 0.000783 0.001668 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001794 -0.000137 0.000784 0.000006 16 H 0.000006 0.000006 -0.001793 0.000784 -0.000137 0.000006 17 P -0.021426 -0.021433 0.345307 -0.021434 -0.021433 -0.021406 13 14 15 16 17 1 C -0.032280 -0.001794 0.001668 -0.001795 0.345294 2 H -0.001795 -0.000137 0.000006 0.000785 -0.021429 3 H 0.001669 0.000006 -0.000029 0.000006 -0.021421 4 H -0.001792 0.000784 0.000006 -0.000137 -0.021429 5 C -0.032250 -0.001794 -0.001795 0.001666 0.345361 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021383 7 H -0.001799 -0.000137 0.000785 0.000006 -0.021426 8 H -0.001790 0.000783 -0.000137 0.000006 -0.021433 9 C -0.032265 0.001668 -0.001794 -0.001793 0.345307 10 H -0.001793 0.000006 -0.000137 0.000784 -0.021434 11 H -0.001794 0.000006 0.000784 -0.000137 -0.021433 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021406 13 C 5.135809 0.377511 0.377502 0.377513 0.345320 14 H 0.377511 0.484072 -0.016357 -0.016378 -0.021426 15 H 0.377502 -0.016357 0.484057 -0.016372 -0.021416 16 H 0.377513 -0.016378 -0.016372 0.484042 -0.021407 17 P 0.345320 -0.021426 -0.021416 -0.021407 13.150061 Mulliken charges: 1 1 C -0.511073 2 H 0.193215 3 H 0.193212 4 H 0.193210 5 C -0.511110 6 H 0.193250 7 H 0.193202 8 H 0.193235 9 C -0.511060 10 H 0.193230 11 H 0.193200 12 H 0.193223 13 C -0.511099 14 H 0.193211 15 H 0.193218 16 H 0.193237 17 P 0.725699 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068564 5 C 0.068576 9 C 0.068593 13 C 0.068568 17 P 0.725699 Electronic spatial extent (au): = 603.1204 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0006 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2600 YY= -31.2641 ZZ= -31.2638 XY= 0.0001 XZ= 0.0014 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0026 YY= -0.0015 ZZ= -0.0011 XY= 0.0001 XZ= 0.0014 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2336 YYY= -0.1374 ZZZ= 0.4675 XYY= 0.2680 XXY= 1.2125 XXZ= 0.0382 XZZ= -0.5020 YZZ= -1.0718 YYZ= -0.5078 XYZ= 1.5200 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.3319 YYYY= -245.7957 ZZZZ= -241.9186 XXXY= 1.9901 XXXZ= 5.4728 YYYX= -1.4484 YYYZ= 3.0733 ZZZX= -5.6453 ZZZY= -2.1677 XXYY= -74.7556 XXZZ= -78.5815 YYZZ= -75.0862 XXYZ= -0.9202 YYXZ= 0.1960 ZZXY= -0.5387 N-N= 2.626792455856D+02 E-N=-1.693575603883D+03 KE= 4.978542567277D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342866 106.043707 2 O -10.376114 15.881641 3 O -10.376112 15.881934 4 O -10.376097 15.881750 5 O -10.376092 15.882040 6 O -6.808281 15.682458 7 O -4.969825 14.704873 8 O -4.969823 14.704874 9 O -4.969822 14.704873 10 O -0.992745 1.499466 11 O -0.890863 1.374151 12 O -0.890854 1.374174 13 O -0.890842 1.374197 14 O -0.733028 1.627586 15 O -0.633754 1.029795 16 O -0.633736 1.029832 17 O -0.633730 1.029850 18 O -0.602252 0.965640 19 O -0.602239 0.965661 20 O -0.578759 1.048141 21 O -0.578749 1.048137 22 O -0.578725 1.048128 23 O -0.539331 1.381328 24 O -0.539293 1.381422 25 O -0.539280 1.381469 26 V -0.110069 1.504169 27 V -0.110044 1.504158 28 V -0.110016 1.504083 29 V -0.101507 0.893066 30 V -0.050971 2.726613 31 V -0.041309 0.829337 32 V -0.041282 0.829350 33 V -0.038231 0.862988 34 V -0.038215 0.863068 35 V -0.038195 0.863029 36 V 0.006379 1.143456 37 V 0.006402 1.143484 38 V 0.006404 1.143493 39 V 0.025546 1.012234 40 V 0.025569 1.012215 41 V 0.025585 1.012228 42 V 0.197178 1.952261 43 V 0.197208 1.952207 44 V 0.197237 1.952133 45 V 0.247620 1.735013 46 V 0.247630 1.735086 47 V 0.296717 1.650332 48 V 0.435797 1.924813 49 V 0.435833 1.924895 50 V 0.435861 1.925308 51 V 0.467378 1.878298 52 V 0.467444 1.878624 53 V 0.467493 1.878672 54 V 0.474102 1.859415 55 V 0.569666 1.890933 56 V 0.569678 1.890967 57 V 0.576845 1.779329 58 V 0.576895 1.779475 59 V 0.576980 1.779499 60 V 0.685460 2.264525 61 V 0.685484 2.264961 62 V 0.685508 2.265046 63 V 0.697337 2.477620 64 V 0.697365 2.477542 65 V 0.697388 2.477561 66 V 0.711098 2.552184 67 V 0.716205 2.658211 68 V 0.716242 2.657935 69 V 0.716260 2.657918 70 V 0.741080 2.422209 71 V 0.741098 2.422205 72 V 0.816104 2.752762 73 V 0.816132 2.752809 74 V 0.816173 2.752832 75 V 1.095581 2.254486 76 V 1.095615 2.254546 77 V 1.095790 2.254749 78 V 1.228221 2.454513 79 V 1.228236 2.454525 80 V 1.228249 2.454528 81 V 1.238452 2.314862 82 V 1.307189 2.553957 83 V 1.307212 2.554003 84 V 1.505639 2.729156 85 V 1.505729 2.729254 86 V 1.505801 2.729357 87 V 1.751088 3.727985 88 V 1.852354 2.841574 89 V 1.852362 2.841589 90 V 1.852378 2.841592 91 V 1.853345 2.835664 92 V 1.874434 3.113499 93 V 1.874465 3.113544 94 V 1.880158 3.197379 95 V 1.880171 3.197349 96 V 1.880194 3.197405 97 V 1.932788 3.277402 98 V 1.932789 3.277332 99 V 1.932801 3.277494 100 V 1.965281 3.591399 101 V 1.965348 3.591554 102 V 1.965415 3.591675 103 V 2.146659 3.208282 104 V 2.146739 3.208434 105 V 2.146789 3.208525 106 V 2.190918 3.327780 107 V 2.190958 3.327769 108 V 2.190998 3.327888 109 V 2.193957 3.379017 110 V 2.193973 3.379094 111 V 2.419860 3.507375 112 V 2.475207 3.540621 113 V 2.475291 3.540742 114 V 2.475380 3.540844 115 V 2.611339 3.783912 116 V 2.611364 3.783962 117 V 2.653598 3.780544 118 V 2.653657 3.780610 119 V 2.653724 3.780687 120 V 2.673847 3.825336 121 V 2.673874 3.825377 122 V 2.673965 3.825502 123 V 2.958265 5.191196 124 V 3.006458 4.925758 125 V 3.006514 4.925761 126 V 3.006558 4.925796 127 V 3.224612 5.073249 128 V 3.224630 5.073293 129 V 3.224663 5.073275 130 V 3.243371 5.076162 131 V 3.243391 5.076181 132 V 3.251621 5.055300 133 V 3.251639 5.055276 134 V 3.251671 5.055244 135 V 3.349699 10.516811 136 V 4.262488 9.986806 137 V 4.273388 10.005138 138 V 4.273398 10.005165 139 V 4.273462 10.005275 Total kinetic energy from orbitals= 4.978542567277D+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: Energy [PMe4]+ 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 -10.25523 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 4.10826 5 C 1 px Val( 2p) 1.30639 -0.30700 6 C 1 px Ryd( 3p) 0.00106 0.49913 7 C 1 py Val( 2p) 1.26627 -0.32355 8 C 1 py Ryd( 3p) 0.00172 0.48411 9 C 1 pz Val( 2p) 1.27342 -0.32061 10 C 1 pz Ryd( 3p) 0.00160 0.48679 11 C 1 dxy Ryd( 3d) 0.00076 2.26745 12 C 1 dxz Ryd( 3d) 0.00060 2.09758 13 C 1 dyz Ryd( 3d) 0.00111 2.13263 14 C 1 dx2y2 Ryd( 3d) 0.00031 1.81297 15 C 1 dz2 Ryd( 3d) 0.00023 1.91689 16 H 2 S Val( 1S) 0.70113 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49632 18 H 2 px Ryd( 2p) 0.00019 2.47708 19 H 2 py Ryd( 2p) 0.00018 2.36160 20 H 2 pz Ryd( 2p) 0.00011 2.25720 21 H 3 S Val( 1S) 0.70114 -0.07623 22 H 3 S Ryd( 2S) 0.00056 0.49632 23 H 3 px Ryd( 2p) 0.00020 2.53920 24 H 3 py Ryd( 2p) 0.00018 2.36614 25 H 3 pz Ryd( 2p) 0.00010 2.19063 26 H 4 S Val( 1S) 0.70113 -0.07622 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00010 2.25044 29 H 4 py Ryd( 2p) 0.00012 2.25767 30 H 4 pz Ryd( 2p) 0.00027 2.58775 31 C 5 S Cor( 1S) 1.99942 -10.25526 32 C 5 S Val( 2S) 1.20599 -0.52899 33 C 5 S Ryd( 3S) 0.00142 1.00836 34 C 5 S Ryd( 4S) 0.00001 4.10821 35 C 5 px Val( 2p) 1.26626 -0.32356 36 C 5 px Ryd( 3p) 0.00172 0.48414 37 C 5 py Val( 2p) 1.28312 -0.31660 38 C 5 py Ryd( 3p) 0.00144 0.49039 39 C 5 pz Val( 2p) 1.29668 -0.31101 40 C 5 pz Ryd( 3p) 0.00122 0.49553 41 C 5 dxy Ryd( 3d) 0.00102 2.18360 42 C 5 dxz Ryd( 3d) 0.00071 2.05231 43 C 5 dyz Ryd( 3d) 0.00081 2.24852 44 C 5 dx2y2 Ryd( 3d) 0.00013 1.81353 45 C 5 dz2 Ryd( 3d) 0.00034 1.92945 46 H 6 S Val( 1S) 0.70109 -0.07622 47 H 6 S Ryd( 2S) 0.00056 0.49625 48 H 6 px Ryd( 2p) 0.00026 2.55085 49 H 6 py Ryd( 2p) 0.00014 2.35011 50 H 6 pz Ryd( 2p) 0.00009 2.19489 51 H 7 S Val( 1S) 0.70114 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49631 53 H 7 px Ryd( 2p) 0.00011 2.20563 54 H 7 py Ryd( 2p) 0.00021 2.47597 55 H 7 pz Ryd( 2p) 0.00016 2.41433 56 H 8 S Val( 1S) 0.70111 -0.07618 57 H 8 S Ryd( 2S) 0.00056 0.49623 58 H 8 px Ryd( 2p) 0.00011 2.22897 59 H 8 py Ryd( 2p) 0.00013 2.27736 60 H 8 pz Ryd( 2p) 0.00025 2.58961 61 C 9 S Cor( 1S) 1.99942 -10.25524 62 C 9 S Val( 2S) 1.20598 -0.52898 63 C 9 S Ryd( 3S) 0.00142 1.00835 64 C 9 S Ryd( 4S) 0.00001 4.10824 65 C 9 px Val( 2p) 1.30068 -0.30935 66 C 9 px Ryd( 3p) 0.00115 0.49701 67 C 9 py Val( 2p) 1.29617 -0.31121 68 C 9 py Ryd( 3p) 0.00123 0.49533 69 C 9 pz Val( 2p) 1.24922 -0.33057 70 C 9 pz Ryd( 3p) 0.00201 0.47771 71 C 9 dxy Ryd( 3d) 0.00078 2.29776 72 C 9 dxz Ryd( 3d) 0.00069 2.03877 73 C 9 dyz Ryd( 3d) 0.00090 2.18125 74 C 9 dx2y2 Ryd( 3d) 0.00028 1.85334 75 C 9 dz2 Ryd( 3d) 0.00036 1.85640 76 H 10 S Val( 1S) 0.70111 -0.07621 77 H 10 S Ryd( 2S) 0.00056 0.49627 78 H 10 px Ryd( 2p) 0.00018 2.46166 79 H 10 py Ryd( 2p) 0.00016 2.36543 80 H 10 pz Ryd( 2p) 0.00015 2.26879 81 H 11 S Val( 1S) 0.70115 -0.07623 82 H 11 S Ryd( 2S) 0.00056 0.49630 83 H 11 px Ryd( 2p) 0.00009 2.21223 84 H 11 py Ryd( 2p) 0.00018 2.45982 85 H 11 pz Ryd( 2p) 0.00021 2.42391 86 H 12 S Val( 1S) 0.70113 -0.07621 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00023 2.55269 89 H 12 py Ryd( 2p) 0.00016 2.36999 90 H 12 pz Ryd( 2p) 0.00009 2.17331 91 C 13 S Cor( 1S) 1.99942 -10.25526 92 C 13 S Val( 2S) 1.20599 -0.52900 93 C 13 S Ryd( 3S) 0.00141 1.00835 94 C 13 S Ryd( 4S) 0.00001 4.10823 95 C 13 px Val( 2p) 1.25471 -0.32832 96 C 13 px Ryd( 3p) 0.00191 0.47979 97 C 13 py Val( 2p) 1.28251 -0.31687 98 C 13 py Ryd( 3p) 0.00145 0.49020 99 C 13 pz Val( 2p) 1.30885 -0.30600 100 C 13 pz Ryd( 3p) 0.00102 0.50004 101 C 13 dxy Ryd( 3d) 0.00110 2.15044 102 C 13 dxz Ryd( 3d) 0.00056 2.08210 103 C 13 dyz Ryd( 3d) 0.00073 2.28025 104 C 13 dx2y2 Ryd( 3d) 0.00012 1.79714 105 C 13 dz2 Ryd( 3d) 0.00049 1.91743 106 H 14 S Val( 1S) 0.70112 -0.07624 107 H 14 S Ryd( 2S) 0.00056 0.49629 108 H 14 px Ryd( 2p) 0.00013 2.24221 109 H 14 py Ryd( 2p) 0.00013 2.27753 110 H 14 pz Ryd( 2p) 0.00022 2.57616 111 H 15 S Val( 1S) 0.70112 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00010 2.18991 114 H 15 py Ryd( 2p) 0.00021 2.47555 115 H 15 pz Ryd( 2p) 0.00017 2.43036 116 H 16 S Val( 1S) 0.70109 -0.07623 117 H 16 S Ryd( 2S) 0.00056 0.49627 118 H 16 px Ryd( 2p) 0.00023 2.47244 119 H 16 py Ryd( 2p) 0.00014 2.34600 120 H 16 pz Ryd( 2p) 0.00011 2.27738 121 P 17 S Cor( 1S) 2.00000 -76.49161 122 P 17 S Cor( 2S) 1.99865 -7.46657 123 P 17 S Val( 3S) 1.03682 -0.56881 124 P 17 S Ryd( 4S) 0.00204 0.50109 125 P 17 S Ryd( 5S) 0.00000 3.25255 126 P 17 px Cor( 2p) 1.99983 -4.96020 127 P 17 px Val( 3p) 0.75039 -0.24737 128 P 17 px Ryd( 4p) 0.00056 0.22890 129 P 17 py Cor( 2p) 1.99983 -4.96020 130 P 17 py Val( 3p) 0.75038 -0.24740 131 P 17 py Ryd( 4p) 0.00056 0.22893 132 P 17 pz Cor( 2p) 1.99983 -4.96020 133 P 17 pz Val( 3p) 0.75041 -0.24742 134 P 17 pz Ryd( 4p) 0.00056 0.22888 135 P 17 dxy Ryd( 3d) 0.01113 0.87156 136 P 17 dxz Ryd( 3d) 0.00891 0.79797 137 P 17 dyz Ryd( 3d) 0.01093 0.86486 138 P 17 dx2y2 Ryd( 3d) 0.00540 0.68155 139 P 17 dz2 Ryd( 3d) 0.00660 0.72163 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 -1.06030 1.99942 5.05206 0.00882 7.06030 H 2 0.29782 0.00000 0.70113 0.00104 0.70218 H 3 0.29782 0.00000 0.70114 0.00104 0.70218 H 4 0.29783 0.00000 0.70113 0.00104 0.70217 C 5 -1.06029 1.99942 5.05205 0.00882 7.06029 H 6 0.29787 0.00000 0.70109 0.00104 0.70213 H 7 0.29781 0.00000 0.70114 0.00104 0.70219 H 8 0.29784 0.00000 0.70111 0.00104 0.70216 C 9 -1.06029 1.99942 5.05204 0.00883 7.06029 H 10 0.29784 0.00000 0.70111 0.00104 0.70216 H 11 0.29781 0.00000 0.70115 0.00104 0.70219 H 12 0.29783 0.00000 0.70113 0.00104 0.70217 C 13 -1.06031 1.99942 5.05207 0.00882 7.06031 H 14 0.29783 0.00000 0.70112 0.00104 0.70217 H 15 0.29783 0.00000 0.70112 0.00104 0.70217 H 16 0.29786 0.00000 0.70109 0.00104 0.70214 P 17 1.66719 9.99813 3.28800 0.04668 13.33281 ======================================================================= * Total * 1.00000 17.99581 31.90970 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90970 ( 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 ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72321 0.27679 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 31.72741 ( 99.148% of 32) ================== ============================ Total Lewis 49.72321 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22648 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27679 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) 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 0.6011 0.0057 -0.4926 -0.0144 0.3826 -0.0156 -0.0120 0.0140 -0.0088 0.0037 0.0007 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0154 0.0141 -0.0070 2. (1.98384) 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 0.6644 -0.0091 0.4975 0.0143 0.2479 0.0139 -0.0144 -0.0050 -0.0043 -0.0095 0.0096 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0148 -0.0142 -0.0081 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 0.4988 -0.0071 0.0005 0.3444 0.0064 0.3868 -0.0168 -0.6943 -0.0127 0.0073 -0.0100 -0.0148 -0.0050 0.0058 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0093 -0.0069 0.0187 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.2793 0.0051 0.5994 -0.0110 0.5560 -0.0102 -0.0113 -0.0105 0.0225 -0.0095 0.0035 ( 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 0.2785 -0.0004 0.0000 -0.5973 0.0009 0.0000 -0.5542 0.0008 -0.0359 -0.0333 0.0714 -0.0301 0.0112 5. (1.98385) BD ( 1) C 5 - H 6 ( 64.79%) 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 0.6660 0.0139 0.4956 -0.0142 0.2473 0.0093 -0.0166 -0.0062 -0.0049 0.0009 0.0096 ( 35.21%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0182 -0.0099 -0.0074 6. (1.98384) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2803 -0.0149 0.6015 0.0112 0.5568 -0.0115 -0.0058 -0.0048 0.0167 -0.0061 0.0076 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0090 -0.0163 -0.0118 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.79%) 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 0.3430 -0.0166 0.3882 0.0118 -0.6942 -0.0081 0.0062 -0.0146 -0.0107 0.0035 0.0072 ( 35.21%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0058 -0.0112 0.0181 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 0.5994 -0.0110 -0.4909 0.0090 0.3823 -0.0070 -0.0198 0.0154 -0.0126 0.0040 -0.0060 ( 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 -0.5973 0.0009 0.0000 0.4892 -0.0007 0.0000 -0.3814 0.0006 -0.0630 0.0491 -0.0402 0.0127 -0.0190 9. (1.98385) BD ( 1) C 9 - H 10 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.6000 -0.0106 -0.4923 -0.0088 0.3847 0.0171 -0.0147 0.0083 -0.0068 0.0072 -0.0069 ( 35.21%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0130 0.0133 -0.0119 10. (1.98385) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2808 -0.0082 0.6000 -0.0118 0.5581 0.0166 -0.0074 -0.0059 0.0146 -0.0111 -0.0014 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0080 -0.0128 -0.0160 11. (1.98385) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.6651 0.0072 0.4972 0.0088 0.2465 -0.0188 -0.0144 -0.0114 -0.0077 -0.0049 0.0032 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0172 -0.0134 -0.0032 12. (1.98031) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 0.3437 -0.0063 0.3869 -0.0071 -0.6918 0.0127 0.0090 -0.0160 -0.0180 -0.0011 0.0134 ( 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 -0.3424 0.0005 0.0000 -0.3857 0.0006 0.0000 0.6895 -0.0010 0.0285 -0.0509 -0.0574 -0.0034 0.0426 13. (1.98384) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3450 0.0164 0.3886 0.0119 -0.6930 0.0083 0.0048 -0.0082 -0.0114 -0.0007 0.0145 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0108 -0.0112 0.0156 14. (1.98385) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2789 0.0181 0.6012 0.0113 0.5578 0.0049 -0.0099 -0.0106 0.0146 -0.0022 0.0010 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0041 -0.0163 -0.0143 15. (1.98385) BD ( 1) C 13 - H 16 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.6016 0.0157 -0.4912 0.0143 0.3836 0.0054 -0.0139 0.0094 -0.0103 -0.0028 -0.0060 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0169 0.0098 -0.0101 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 0.6634 -0.0122 0.4954 -0.0091 0.2467 -0.0045 -0.0221 -0.0110 -0.0082 -0.0066 0.0110 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.14%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.6611 0.0009 0.0000 -0.4937 0.0007 0.0000 -0.2461 0.0004 -0.0704 -0.0351 -0.0262 -0.0208 0.0349 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0059 0.1930 -0.0128 -0.4170 -0.0118 -0.3864 -0.0649 -0.0602 0.1286 -0.0542 0.0203 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0011 0.0000 0.0064 0.8575 0.0031 0.4252 -0.0002 -0.0285 0.1702 0.1567 0.1337 -0.0846 -0.0666 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0001 0.0000 0.0022 0.2934 -0.0040 -0.5427 0.0054 0.7323 0.1725 -0.1009 0.0240 0.0385 0.2027 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0478 0.0092 -0.2433 -0.0197 0.5216 -0.0183 0.4840 -0.1736 -0.1611 0.3456 -0.1458 0.0543 30. (0.00003) RY*( 5) C 1 s( 28.36%)p 0.21( 5.97%)d 2.32( 65.67%) 31. (0.00001) RY*( 6) C 1 s( 2.97%)p 2.42( 7.20%)d30.20( 89.83%) 32. (0.00001) RY*( 7) C 1 s( 1.96%)p 2.24( 4.39%)d47.89( 93.66%) 33. (0.00000) RY*( 8) C 1 s( 82.01%)p 0.02( 1.72%)d 0.20( 16.27%) 34. (0.00000) RY*( 9) C 1 s( 0.11%)p 2.18( 0.24%)d99.99( 99.65%) 35. (0.00001) RY*(10) C 1 s( 0.16%)p28.31( 4.49%)d99.99( 95.36%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0336 0.1262 0.1743 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.90( 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 -0.1197 0.1260 0.1314 41. (0.00005) RY*( 2) H 3 s( 1.27%)p77.61( 98.73%) 42. (0.00006) RY*( 3) H 3 s( 3.30%)p29.32( 96.70%) 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 -0.0511 0.1862 0.1010 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( 61.14%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0127 -0.4143 0.0105 0.3420 -0.0082 -0.2682 -0.1139 0.0886 -0.0717 0.0232 -0.0348 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0017 0.0002 -0.0045 -0.6101 -0.0055 -0.7381 0.0000 0.0055 -0.1030 -0.1378 -0.1037 -0.1921 0.0754 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0001 0.0022 0.0002 -0.0024 -0.3247 0.0021 0.2748 0.0063 0.8579 0.1450 0.0810 -0.1888 0.0206 0.1393 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4804 0.0477 -0.0197 0.5215 0.0162 -0.4273 -0.0126 0.3328 -0.3054 0.2378 -0.1947 0.0612 -0.0920 52. (0.00003) RY*( 5) C 5 s( 28.37%)p 0.21( 5.98%)d 2.31( 65.65%) 53. (0.00000) RY*( 6) C 5 s( 77.57%)p 0.02( 1.85%)d 0.27( 20.58%) 54. (0.00001) RY*( 7) C 5 s( 4.32%)p 0.99( 4.30%)d21.13( 91.38%) 55. (0.00001) RY*( 8) C 5 s( 4.34%)p 1.28( 5.54%)d20.77( 90.12%) 56. (0.00001) RY*( 9) C 5 s( 0.21%)p17.84( 3.70%)d99.99( 96.10%) 57. (0.00001) RY*(10) C 5 s( 0.77%)p 3.42( 2.63%)d99.99( 96.60%) 58. (0.00058) RY*( 1) H 6 s( 95.28%)p 0.05( 4.72%) -0.0018 0.9761 0.1143 -0.1642 0.0849 59. (0.00007) RY*( 2) H 6 s( 4.55%)p21.00( 95.45%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1406 -0.0900 0.1398 63. (0.00007) RY*( 2) H 7 s( 4.57%)p20.90( 95.43%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.1828 -0.1045 0.0545 67. (0.00007) RY*( 2) H 8 s( 4.55%)p20.97( 95.45%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0073 -0.2371 -0.0082 -0.2678 0.0147 0.4822 0.0519 -0.0919 -0.1034 -0.0060 0.0764 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0004 0.0000 0.0033 0.4400 -0.0061 -0.8166 -0.0017 -0.2378 -0.0273 -0.1681 0.2049 0.0507 0.0973 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0001 0.0020 0.0001 -0.0057 -0.7610 -0.0019 -0.2585 -0.0038 -0.5207 -0.2200 0.0610 -0.0413 -0.0579 0.1607 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4804 0.0477 -0.0113 0.2991 -0.0127 0.3368 0.0228 -0.6021 0.1379 -0.2466 -0.2777 -0.0165 0.2065 74. (0.00002) RY*( 5) C 9 s( 12.39%)p 0.38( 4.69%)d 6.69( 82.91%) 75. (0.00002) RY*( 6) C 9 s( 14.91%)p 0.46( 6.80%)d 5.25( 78.28%) 76. (0.00001) RY*( 7) C 9 s( 3.20%)p 1.58( 5.05%)d28.65( 91.75%) 77. (0.00001) RY*( 8) C 9 s( 2.74%)p 2.02( 5.54%)d33.50( 91.72%) 78. (0.00000) RY*( 9) C 9 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 79. (0.00000) RY*(10) C 9 s( 82.33%)p 0.02( 1.28%)d 0.20( 16.40%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1323 0.0695 -0.1582 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.93( 95.44%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0725 0.1440 -0.1465 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.89( 95.43%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0464 0.0692 -0.2011 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.92( 95.44%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0141 0.4592 0.0106 0.3465 0.0053 0.1721 0.1268 0.0635 0.0467 0.0383 -0.0630 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 -0.0001 0.0023 0.0002 0.0043 0.5773 -0.0056 -0.7640 -0.0001 -0.0118 0.0843 -0.1165 0.1412 -0.2025 0.0366 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0005 0.0000 0.0016 0.2117 0.0013 0.1742 -0.0068 -0.9175 -0.1316 0.1753 0.1825 -0.0223 0.0340 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.99%) 0.0000 0.0306 0.4804 0.0478 0.0218 -0.5774 0.0163 -0.4312 0.0081 -0.2148 0.3410 0.1698 0.1268 0.1010 -0.1687 96. (0.00003) RY*( 5) C 13 s( 28.38%)p 0.21( 5.98%)d 2.31( 65.65%) 97. (0.00000) RY*( 6) C 13 s( 83.27%)p 0.02( 1.59%)d 0.18( 15.14%) 98. (0.00001) RY*( 7) C 13 s( 2.28%)p 2.65( 6.04%)d40.24( 91.68%) 99. (0.00001) RY*( 8) C 13 s( 1.06%)p 5.20( 5.54%)d87.77( 93.40%) 100. (0.00001) RY*( 9) C 13 s( 0.58%)p 7.46( 4.34%)d99.99( 95.08%) 101. (0.00000) RY*(10) C 13 s( 0.01%)p39.86( 0.50%)d99.99( 99.48%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1533 -0.1057 -0.1129 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.91( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1957 -0.0912 -0.0277 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.92( 95.44%) 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 -0.1358 -0.1652 -0.0396 111. (0.00007) RY*( 2) H 16 s( 4.55%)p20.96( 95.45%) 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%)d37.31( 97.39%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0636 -0.0731 0.0000 -0.0199 -0.0228 0.0000 -0.0824 -0.0949 0.9708 -0.0410 -0.0105 0.1624 -0.0579 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.26( 97.39%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0105 -0.0119 0.0000 -0.1004 -0.1155 0.0000 0.0323 0.0376 -0.0433 0.7911 -0.0033 0.2732 -0.5210 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.30( 97.39%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0841 0.0968 0.0000 -0.0275 -0.0316 0.0000 -0.0583 -0.0671 -0.0272 0.0435 -0.9571 0.1692 0.1631 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.1663 0.3308 -0.1502 -0.9167 0.0086 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 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0452 0.4942 0.1916 0.1630 0.8309 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 0.0002 0.0000 0.0000 0.0002 -0.0001 -0.0004 0.0001 -0.0001 -0.0002 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0018 0.0000 0.0116 -0.9925 -0.0928 0.0309 0.0657 -0.0167 -0.0251 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 -0.0002 0.0000 0.0000 0.0001 0.0737 0.0021 0.0927 -0.0011 -0.0265 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 -0.0002 0.0000 0.0116 -0.9925 0.0000 0.0000 0.0017 -0.0162 -0.0927 0.0310 -0.0411 0.0568 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 -0.6011 -0.0057 0.4926 0.0144 -0.3826 0.0156 0.0120 -0.0140 0.0088 -0.0037 -0.0007 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0154 -0.0141 0.0070 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 -0.6644 0.0091 -0.4975 -0.0143 -0.2479 -0.0139 0.0144 0.0050 0.0043 0.0095 -0.0096 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0148 0.0142 0.0081 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 -0.4988 0.0071 -0.0005 -0.3444 -0.0064 -0.3868 0.0168 0.6943 0.0127 -0.0073 0.0100 0.0148 0.0050 -0.0058 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0093 0.0069 -0.0187 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 0.2793 -0.0051 -0.5994 0.0110 -0.5560 0.0102 0.0113 0.0105 -0.0225 0.0095 -0.0035 ( 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 -0.2785 0.0004 0.0000 0.5973 -0.0009 0.0000 0.5542 -0.0008 0.0359 0.0333 -0.0714 0.0301 -0.0112 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.21%) 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 -0.6660 -0.0139 -0.4956 0.0142 -0.2473 -0.0093 0.0166 0.0062 0.0049 -0.0009 -0.0096 ( 64.79%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0182 0.0099 0.0074 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2803 0.0149 -0.6015 -0.0112 -0.5568 0.0115 0.0058 0.0048 -0.0167 0.0061 -0.0076 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0090 0.0163 0.0118 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.21%) 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 -0.3430 0.0166 -0.3882 -0.0118 0.6942 0.0081 -0.0062 0.0146 0.0107 -0.0035 -0.0072 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0058 0.0112 -0.0181 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 -0.5994 0.0110 0.4909 -0.0090 -0.3823 0.0070 0.0198 -0.0154 0.0126 -0.0040 0.0060 ( 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 0.5973 -0.0009 0.0000 -0.4892 0.0007 0.0000 0.3814 -0.0006 0.0630 -0.0491 0.0402 -0.0127 0.0190 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.6000 0.0106 0.4923 0.0088 -0.3847 -0.0171 0.0147 -0.0083 0.0068 -0.0072 0.0069 ( 64.79%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0130 -0.0133 0.0119 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2808 0.0082 -0.6000 0.0118 -0.5581 -0.0166 0.0074 0.0059 -0.0146 0.0111 0.0014 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0080 0.0128 0.0160 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.6651 -0.0072 -0.4972 -0.0088 -0.2465 0.0188 0.0144 0.0114 0.0077 0.0049 -0.0032 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0172 0.0134 0.0032 135. (0.04343) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 -0.3437 0.0063 -0.3869 0.0071 0.6918 -0.0127 -0.0090 0.0160 0.0180 0.0011 -0.0134 ( 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 0.3424 -0.0005 0.0000 0.3857 -0.0006 0.0000 -0.6895 0.0010 -0.0285 0.0509 0.0574 0.0034 -0.0426 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3450 -0.0164 -0.3886 -0.0119 0.6930 -0.0083 -0.0048 0.0082 0.0114 0.0007 -0.0145 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0108 0.0112 -0.0156 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2789 -0.0181 -0.6012 -0.0113 -0.5578 -0.0049 0.0099 0.0106 -0.0146 0.0022 -0.0010 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0041 0.0163 0.0143 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.6016 -0.0157 0.4912 -0.0143 -0.3836 -0.0054 0.0139 -0.0094 0.0103 0.0028 0.0060 ( 64.79%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0169 -0.0098 0.0101 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.6634 0.0122 -0.4954 0.0091 -0.2467 0.0045 0.0221 0.0110 0.0082 0.0066 -0.0110 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.14%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.6611 -0.0009 0.0000 0.4937 -0.0007 0.0000 0.2461 -0.0004 0.0704 0.0351 0.0262 0.0208 -0.0349 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 64.1 320.5 65.1 320.1 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 106.9 217.1 107.5 218.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 143.5 47.8 144.2 46.5 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 106.7 216.3 107.1 215.3 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 50.4 115.2 51.3 115.7 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 143.4 49.2 143.7 50.8 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 63.3 320.4 62.6 319.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 49.6 115.4 48.8 116.2 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 106.1 216.8 105.1 217.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 142.8 48.3 141.8 47.9 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 49.9 114.4 49.8 113.1 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 63.7 321.2 63.5 322.3 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 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 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 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 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /126. BD*( 1) C 1 - H 4 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 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 /120. RY*( 7) P 17 0.50 10.49 0.065 17. CR ( 1) C 1 /122. RY*( 9) P 17 0.58 10.49 0.070 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 /121. RY*( 8) P 17 0.58 10.49 0.070 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 9 /120. RY*( 7) P 17 0.78 10.49 0.081 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 20. CR ( 1) C 13 /121. RY*( 8) P 17 0.71 10.49 0.077 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98384 -0.69145 131(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69145 139(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69147 135(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78616 131(g),135(g),139(g),137(v) 133(v),129(v) 5. BD ( 1) C 5 - H 6 1.98385 -0.69145 139(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69146 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69147 135(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78616 127(g),139(g),135(g),124(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98385 -0.69145 131(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69146 127(v) 11. BD ( 1) C 9 - H 12 1.98385 -0.69146 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78614 139(g),127(g),131(g),126(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69146 135(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69146 127(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69146 131(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78618 135(g),127(g),131(g),128(v) 134(v),125(v) 17. CR ( 1) C 1 1.99942 -10.25522 122(v),36(v),40(v),44(v) 120(v) 18. CR ( 1) C 5 1.99942 -10.25525 121(v),58(v),66(v),62(v) 19. CR ( 1) C 9 1.99942 -10.25523 120(v),80(v),88(v),84(v) 20. CR ( 1) C 13 1.99942 -10.25525 121(v),110(v),102(v),106(v) 21. CR ( 1) P 17 2.00000 -76.49160 22. CR ( 2) P 17 1.99865 -7.46632 131(g),139(g),135(g),127(g) 23. CR ( 3) P 17 1.99983 -4.96020 24. CR ( 4) P 17 1.99983 -4.96020 25. CR ( 5) P 17 1.99983 -4.96020 26. RY*( 1) C 1 0.00114 0.96565 27. RY*( 2) C 1 0.00094 0.65355 28. RY*( 3) C 1 0.00094 0.65384 29. RY*( 4) C 1 0.00016 0.83845 30. RY*( 5) C 1 0.00003 2.13132 31. RY*( 6) C 1 0.00001 2.17400 32. RY*( 7) C 1 0.00001 2.06699 33. RY*( 8) C 1 0.00000 3.58637 34. RY*( 9) C 1 0.00000 1.88637 35. RY*( 10) C 1 0.00001 1.84731 36. RY*( 1) H 2 0.00059 0.56856 37. RY*( 2) H 2 0.00007 2.06283 38. RY*( 3) H 2 0.00005 2.14041 39. RY*( 4) H 2 0.00000 2.81566 40. RY*( 1) H 3 0.00059 0.56862 41. RY*( 2) H 3 0.00005 2.11879 42. RY*( 3) H 3 0.00006 2.08443 43. RY*( 4) H 3 0.00000 2.81572 44. RY*( 1) H 4 0.00059 0.56857 45. RY*( 2) H 4 0.00007 2.06277 46. RY*( 3) H 4 0.00005 2.14040 47. RY*( 4) H 4 0.00000 2.81567 48. RY*( 1) C 5 0.00114 0.96557 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 0.83870 52. RY*( 5) C 5 0.00003 2.13118 53. RY*( 6) C 5 0.00000 3.52124 54. RY*( 7) C 5 0.00001 2.07110 55. RY*( 8) C 5 0.00001 2.24426 56. RY*( 9) C 5 0.00001 1.77082 57. RY*( 10) C 5 0.00001 1.95364 58. RY*( 1) H 6 0.00058 0.56822 59. RY*( 2) H 6 0.00007 2.06302 60. RY*( 3) H 6 0.00005 2.14043 61. RY*( 4) H 6 0.00000 2.81569 62. RY*( 1) H 7 0.00059 0.56856 63. RY*( 2) H 7 0.00007 2.06285 64. RY*( 3) H 7 0.00005 2.14038 65. RY*( 4) H 7 0.00000 2.81573 66. RY*( 1) H 8 0.00059 0.56829 67. RY*( 2) H 8 0.00007 2.06299 68. RY*( 3) H 8 0.00005 2.14041 69. RY*( 4) H 8 0.00000 2.81575 70. RY*( 1) C 9 0.00114 0.96561 71. RY*( 2) C 9 0.00094 0.65368 72. RY*( 3) C 9 0.00094 0.65359 73. RY*( 4) C 9 0.00016 0.83860 74. RY*( 5) C 9 0.00002 2.00499 75. RY*( 6) C 9 0.00002 2.00424 76. RY*( 7) C 9 0.00001 1.78188 77. RY*( 8) C 9 0.00001 2.24438 78. RY*( 9) C 9 0.00000 2.05746 79. RY*( 10) C 9 0.00000 3.59947 80. RY*( 1) H 10 0.00059 0.56842 81. RY*( 2) H 10 0.00007 2.06290 82. RY*( 3) H 10 0.00005 2.14042 83. RY*( 4) H 10 0.00000 2.81569 84. RY*( 1) H 11 0.00059 0.56857 85. RY*( 2) H 11 0.00007 2.06283 86. RY*( 3) H 11 0.00005 2.14040 87. RY*( 4) H 11 0.00000 2.81571 88. RY*( 1) H 12 0.00059 0.56847 89. RY*( 2) H 12 0.00007 2.06290 90. RY*( 3) H 12 0.00005 2.14044 91. RY*( 4) H 12 0.00000 2.81574 92. RY*( 1) C 13 0.00114 0.96563 93. RY*( 2) C 13 0.00094 0.65355 94. RY*( 3) C 13 0.00094 0.65359 95. RY*( 4) C 13 0.00016 0.83859 96. RY*( 5) C 13 0.00003 2.13142 97. RY*( 6) C 13 0.00000 3.60874 98. RY*( 7) C 13 0.00001 2.02871 99. RY*( 8) C 13 0.00001 2.18197 100. RY*( 9) C 13 0.00001 1.74704 101. RY*( 10) C 13 0.00000 1.99447 102. RY*( 1) H 14 0.00059 0.56852 103. RY*( 2) H 14 0.00007 2.06284 104. RY*( 3) H 14 0.00005 2.14039 105. RY*( 4) H 14 0.00000 2.81570 106. RY*( 1) H 15 0.00059 0.56848 107. RY*( 2) H 15 0.00007 2.06287 108. RY*( 3) H 15 0.00005 2.14037 109. RY*( 4) H 15 0.00000 2.81566 110. RY*( 1) H 16 0.00059 0.56835 111. RY*( 2) H 16 0.00007 2.06293 112. RY*( 3) H 16 0.00005 2.14041 113. RY*( 4) H 16 0.00000 2.81567 114. RY*( 1) P 17 0.00546 0.85500 115. RY*( 2) P 17 0.00546 0.85495 116. RY*( 3) P 17 0.00546 0.85496 117. RY*( 4) P 17 0.00448 0.65131 118. RY*( 5) P 17 0.00448 0.65130 119. RY*( 6) P 17 0.00204 0.50082 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 0.22993 123. RY*( 10) P 17 0.00000 3.25255 124. BD*( 1) C 1 - H 2 0.00439 0.27760 125. BD*( 1) C 1 - H 3 0.00439 0.27763 126. BD*( 1) C 1 - H 4 0.00439 0.27762 127. BD*( 1) C 1 - P 17 0.04344 0.03236 128. BD*( 1) C 5 - H 6 0.00439 0.27761 129. BD*( 1) C 5 - H 7 0.00439 0.27760 130. BD*( 1) C 5 - H 8 0.00439 0.27768 131. BD*( 1) C 5 - P 17 0.04344 0.03228 132. BD*( 1) C 9 - H 10 0.00439 0.27763 133. BD*( 1) C 9 - H 11 0.00439 0.27763 134. BD*( 1) C 9 - H 12 0.00439 0.27765 135. BD*( 1) C 9 - P 17 0.04343 0.03232 136. BD*( 1) C 13 - H 14 0.00439 0.27760 137. BD*( 1) C 13 - H 15 0.00439 0.27760 138. BD*( 1) C 13 - H 16 0.00439 0.27760 139. BD*( 1) C 13 - P 17 0.04344 0.03232 ------------------------------- Total Lewis 49.72321 ( 99.4464%) Valence non-Lewis 0.22648 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-9-4\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\15-Oc t-2013\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Energy [PMe4]+\\1,1\C,0,-0.588285,-1.259094,1.169455\H,0,-1.348047,-1.884375, 0.692906\H,0,0.245331,-1.891338,1.486652\H,0,-1.024046,-0.776861,2.048 579\C,0,1.260765,1.031269,0.80389\H,0,2.104446,0.411402,1.118991\H,0,1 .619626,1.792497,0.106019\H,0,0.834899,1.525051,1.681419\C,0,0.721666, -0.814562,-1.454175\H,0,-0.031083,-1.437581,-1.944599\H,0,1.078814,-0. 062973,-2.16327\H,0,1.561735,-1.444612,-1.149925\C,0,-1.394103,1.04229 ,-0.519175\H,0,-1.834196,1.536592,0.35104\H,0,-1.048461,1.803255,-1.22 3998\H,0,-2.158168,0.428852,-1.004174\P,0,-0.000074,0.000045,0.000026\ \Version=ES64L-G09RevD.01\State=1-A\HF=-500.8269858\RMSD=5.099e-09\Dip ole=0.000008,0.0002201,0.0000208\Quadrupole=0.0019314,-0.0010837,-0.00 08476,-0.0000594,0.0010489,0.0006396\PG=C01 [X(C4H12P1)]\\@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 14:18:07 2013.