Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63977/Gau-17020.inp -scrdir=/home/scan-user-1/run/63977/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17021. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729209.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------ P(CH3)4_energy_HCP ------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.58564 0.26451 -0.00002 H 3.21205 1.29203 0.00018 H 3.21327 -0.24941 -0.89029 H 3.21325 -0.24976 0.89005 C 6.00879 1.12082 1.48321 H 5.64786 0.6118 2.38097 H 7.10211 1.12357 1.49069 H 5.6504 2.15371 1.49109 C 6.00822 -1.44786 0.00002 H 5.64821 -1.9711 -0.88998 H 7.1015 -1.45601 -0.00021 H 5.64859 -1.97095 0.89025 C 6.00881 1.12081 -1.48321 H 7.10213 1.1252 -1.48974 H 5.64943 0.61068 -2.38096 H 5.64887 2.15315 -1.49205 P 5.40226 0.26501 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.585644 0.264512 -0.000017 2 1 0 3.212054 1.292031 0.000178 3 1 0 3.213267 -0.249409 -0.890293 4 1 0 3.213253 -0.249755 0.890053 5 6 0 6.008787 1.120824 1.483209 6 1 0 5.647858 0.611801 2.380969 7 1 0 7.102112 1.123574 1.490693 8 1 0 5.650396 2.153709 1.491088 9 6 0 6.008220 -1.447861 0.000017 10 1 0 5.648211 -1.971099 -0.889977 11 1 0 7.101497 -1.456007 -0.000215 12 1 0 5.648591 -1.970948 0.890252 13 6 0 6.008808 1.120809 -1.483208 14 1 0 7.102134 1.125200 -1.489739 15 1 0 5.649432 0.610683 -2.380965 16 1 0 5.648866 2.153147 -1.492046 17 15 0 5.402263 0.265008 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093327 0.000000 3 H 1.093330 1.780162 0.000000 4 H 1.093330 1.780164 1.780346 0.000000 5 C 2.967297 3.170238 3.914841 3.169438 0.000000 6 H 3.168979 3.473330 4.167742 2.982015 1.093320 7 H 3.914811 4.169240 4.762068 4.167736 1.093353 8 H 3.171066 2.985099 4.169598 3.475277 1.093324 9 C 2.966664 3.914786 3.168706 3.168511 2.966143 10 H 3.169254 4.168364 2.982142 3.472831 3.914335 11 H 3.914257 4.762298 4.167307 4.167261 3.167746 12 H 3.169481 4.168450 3.473448 2.982176 3.168658 13 C 2.967292 3.170424 3.169242 3.914836 2.966416 14 H 3.914812 4.168982 4.167993 4.762069 3.167624 15 H 3.169853 3.474894 2.982744 4.168319 3.914233 16 H 3.170169 2.984344 3.473690 4.168998 3.169759 17 P 1.816619 2.419048 2.418460 2.418458 1.816645 6 7 8 9 10 6 H 0.000000 7 H 1.780269 0.000000 8 H 1.780274 1.780073 0.000000 9 C 3.168755 3.167175 3.914415 0.000000 10 H 4.167789 4.166344 4.762722 1.093377 0.000000 11 H 3.472597 2.979436 4.166501 1.093308 1.780179 12 H 2.982086 3.471213 4.168190 1.093377 1.780230 13 C 3.914235 3.168502 3.168876 2.966146 3.168888 14 H 4.166638 2.980432 3.471412 3.168069 3.472848 15 H 4.761935 4.166902 4.168180 3.167871 2.981383 16 H 4.168452 3.474000 2.983134 3.914415 4.167960 17 P 2.418593 2.418426 2.419112 1.816895 2.419241 11 12 13 14 15 11 H 0.000000 12 H 1.780178 0.000000 13 C 3.167525 3.914337 0.000000 14 H 2.980152 4.166927 1.093354 0.000000 15 H 3.470975 4.167215 1.093320 1.780268 0.000000 16 H 4.166736 4.762721 1.093324 1.780076 1.780273 17 P 2.418530 2.419241 1.816645 2.418432 2.418590 16 17 16 H 0.000000 17 P 2.419108 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 1.760793 -0.001655 -0.448873 2 1 0 1.868904 0.004927 -1.536822 3 1 0 2.250926 0.884696 -0.037142 4 1 0 2.246391 -0.895609 -0.048360 5 6 0 -0.802654 -1.476682 -0.689460 6 1 0 -0.329479 -2.378280 -0.291247 7 1 0 -1.862772 -1.483142 -0.422006 8 1 0 -0.710618 -1.477733 -1.778904 9 6 0 -0.163536 -0.011327 1.808993 10 1 0 0.316914 0.874688 2.232806 11 1 0 -1.220895 -0.010147 2.087042 12 1 0 0.311875 -0.905497 2.221204 13 6 0 -0.794949 1.489662 -0.670195 14 1 0 -1.855436 1.497228 -0.404240 15 1 0 -0.318331 2.383532 -0.258880 16 1 0 -0.701230 1.505323 -1.759383 17 15 0 0.000388 0.000002 -0.000457 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088051 3.3075691 3.3071143 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6381781578 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=48931764. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826993625 A.U. after 11 cycles Convg = 0.2283D-08 -V/T = 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34291 -10.37616 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80831 -4.96985 -4.96985 -4.96985 -0.99263 Alpha occ. eigenvalues -- -0.89085 -0.89081 -0.89075 -0.73303 -0.63371 Alpha occ. eigenvalues -- -0.63369 -0.63364 -0.60222 -0.60219 -0.57876 Alpha occ. eigenvalues -- -0.57871 -0.57870 -0.53931 -0.53927 -0.53924 Alpha virt. eigenvalues -- -0.11020 -0.11013 -0.11001 -0.10149 -0.05120 Alpha virt. eigenvalues -- -0.04130 -0.04128 -0.03825 -0.03819 -0.03814 Alpha virt. eigenvalues -- 0.00634 0.00636 0.00639 0.02554 0.02554 Alpha virt. eigenvalues -- 0.02557 0.19710 0.19718 0.19722 0.24759 Alpha virt. eigenvalues -- 0.24759 0.29672 0.43572 0.43583 0.43593 Alpha virt. eigenvalues -- 0.46742 0.46750 0.46751 0.47404 0.56972 Alpha virt. eigenvalues -- 0.56973 0.57662 0.57679 0.57705 0.68538 Alpha virt. eigenvalues -- 0.68548 0.68555 0.69736 0.69738 0.69742 Alpha virt. eigenvalues -- 0.71109 0.71596 0.71609 0.71609 0.74101 Alpha virt. eigenvalues -- 0.74104 0.81594 0.81600 0.81601 1.09526 Alpha virt. eigenvalues -- 1.09555 1.09583 1.22820 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23855 1.30710 1.30710 1.50507 1.50560 Alpha virt. eigenvalues -- 1.50614 1.75084 1.85235 1.85239 1.85239 Alpha virt. eigenvalues -- 1.85335 1.87438 1.87438 1.88012 1.88013 Alpha virt. eigenvalues -- 1.88020 1.93271 1.93275 1.93276 1.96503 Alpha virt. eigenvalues -- 1.96511 1.96513 2.14661 2.14664 2.14674 Alpha virt. eigenvalues -- 2.19069 2.19078 2.19084 2.19377 2.19381 Alpha virt. eigenvalues -- 2.41981 2.47519 2.47524 2.47532 2.61125 Alpha virt. eigenvalues -- 2.61128 2.65352 2.65354 2.65365 2.67365 Alpha virt. eigenvalues -- 2.67381 2.67385 2.95807 3.00632 3.00634 Alpha virt. eigenvalues -- 3.00638 3.22453 3.22457 3.22459 3.24324 Alpha virt. eigenvalues -- 3.24327 3.25158 3.25161 3.25163 3.34961 Alpha virt. eigenvalues -- 4.26246 4.27328 4.27332 4.27336 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34291 -10.37616 -10.37613 -10.37613 -10.37612 1 1 C 1S 0.00000 0.99041 0.00740 0.05960 0.03749 2 2S 0.00007 0.05006 0.00039 0.00318 0.00206 3 2PX -0.00009 -0.00041 0.00000 0.00001 0.00000 4 2PY 0.00000 0.00000 0.00005 -0.00001 0.00000 5 2PZ 0.00002 0.00010 0.00000 0.00003 -0.00004 6 3S 0.00069 -0.01631 -0.00025 -0.00216 -0.00173 7 3PX 0.00007 0.00187 0.00013 0.00114 0.00112 8 3PY 0.00000 0.00000 -0.00020 0.00002 0.00000 9 3PZ -0.00002 -0.00047 -0.00005 -0.00043 -0.00013 10 4XX -0.00017 -0.00923 -0.00008 -0.00064 -0.00040 11 4YY 0.00002 -0.00887 -0.00006 -0.00051 -0.00031 12 4ZZ 0.00001 -0.00890 -0.00006 -0.00050 -0.00034 13 4XY 0.00000 0.00000 -0.00005 0.00001 0.00000 14 4XZ 0.00006 0.00011 0.00000 0.00000 0.00006 15 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 16 2 H 1S -0.00007 -0.00010 0.00001 0.00006 0.00001 17 2S -0.00033 0.00188 -0.00007 -0.00068 0.00016 18 3PX 0.00002 -0.00003 0.00001 0.00006 -0.00004 19 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 20 3PZ -0.00003 -0.00023 -0.00001 -0.00006 0.00000 21 3 H 1S -0.00007 -0.00010 -0.00002 0.00003 0.00005 22 2S -0.00033 0.00187 0.00052 -0.00011 -0.00051 23 3PX 0.00003 0.00006 -0.00007 0.00001 0.00004 24 3PY 0.00002 0.00020 -0.00001 0.00001 0.00004 25 3PZ 0.00001 0.00010 -0.00001 0.00003 -0.00001 26 4 H 1S -0.00007 -0.00010 0.00003 0.00002 0.00005 27 2S -0.00033 0.00187 -0.00053 0.00000 -0.00051 28 3PX 0.00003 0.00006 0.00007 -0.00001 0.00004 29 3PY -0.00002 -0.00020 -0.00001 -0.00001 -0.00004 30 3PZ 0.00001 0.00010 0.00001 0.00003 -0.00001 31 5 C 1S 0.00000 -0.04622 0.77427 0.61250 0.09553 32 2S 0.00007 -0.00221 0.03907 0.03107 0.00498 33 2PX 0.00004 -0.00005 0.00013 0.00012 0.00002 34 2PY 0.00007 -0.00002 0.00029 0.00018 0.00003 35 2PZ 0.00003 0.00000 0.00012 0.00012 -0.00003 36 3S 0.00069 -0.00010 -0.01225 -0.01080 -0.00264 37 3PX -0.00003 -0.00017 -0.00039 -0.00089 -0.00057 38 3PY -0.00006 -0.00063 -0.00090 -0.00143 -0.00100 39 3PZ -0.00003 -0.00034 -0.00034 -0.00080 -0.00031 40 4XX -0.00002 0.00039 -0.00701 -0.00552 -0.00085 41 4YY -0.00011 0.00042 -0.00709 -0.00570 -0.00090 42 4ZZ -0.00001 0.00044 -0.00699 -0.00550 -0.00088 43 4XY -0.00009 -0.00005 -0.00011 -0.00012 -0.00004 44 4XZ -0.00004 -0.00002 -0.00006 -0.00004 -0.00004 45 4YZ -0.00007 0.00000 -0.00010 -0.00009 -0.00007 46 6 H 1S -0.00007 0.00005 -0.00008 -0.00006 0.00004 47 2S -0.00033 -0.00063 0.00131 0.00134 -0.00037 48 3PX 0.00000 -0.00003 0.00009 0.00009 0.00002 49 3PY -0.00004 -0.00004 -0.00015 -0.00006 -0.00006 50 3PZ 0.00000 0.00001 0.00008 0.00008 -0.00001 51 7 H 1S -0.00007 0.00001 -0.00011 -0.00003 0.00004 52 2S -0.00033 0.00015 0.00179 0.00080 -0.00041 53 3PX -0.00004 0.00004 -0.00015 -0.00015 -0.00007 54 3PY -0.00001 0.00004 0.00006 0.00000 -0.00002 55 3PZ 0.00000 0.00001 0.00005 0.00006 -0.00002 56 8 H 1S -0.00007 0.00005 -0.00011 -0.00002 0.00001 57 2S -0.00033 -0.00061 0.00177 0.00065 0.00030 58 3PX -0.00001 -0.00004 0.00003 0.00003 0.00002 59 3PY -0.00001 -0.00002 0.00006 -0.00001 0.00004 60 3PZ -0.00004 -0.00003 -0.00015 -0.00017 0.00000 61 9 C 1S 0.00000 -0.02870 -0.01304 -0.13889 0.98267 62 2S 0.00007 -0.00133 -0.00064 -0.00683 0.04972 63 2PX 0.00001 -0.00005 0.00000 0.00002 0.00004 64 2PY 0.00000 0.00000 0.00005 -0.00001 0.00000 65 2PZ -0.00009 0.00002 0.00001 0.00009 -0.00041 66 3S 0.00068 -0.00037 0.00006 0.00094 -0.01651 67 3PX -0.00001 0.00011 -0.00002 -0.00019 -0.00021 68 3PY 0.00000 -0.00001 -0.00021 0.00002 -0.00001 69 3PZ 0.00007 0.00075 0.00011 0.00097 0.00221 70 4XX 0.00002 0.00027 0.00012 0.00128 -0.00880 71 4YY 0.00002 0.00028 0.00012 0.00127 -0.00880 72 4ZZ -0.00018 0.00022 0.00011 0.00121 -0.00920 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00002 0.00005 0.00000 -0.00002 0.00004 75 4YZ 0.00000 0.00000 -0.00005 0.00001 0.00000 76 10 H 1S -0.00007 0.00005 -0.00002 0.00006 -0.00009 77 2S -0.00033 -0.00058 0.00047 -0.00059 0.00177 78 3PX 0.00001 -0.00002 -0.00002 0.00001 0.00011 79 3PY 0.00002 0.00003 -0.00001 -0.00002 0.00020 80 3PZ 0.00003 0.00004 -0.00007 0.00000 0.00005 81 11 H 1S -0.00007 0.00001 0.00001 0.00008 -0.00009 82 2S -0.00033 0.00020 -0.00011 -0.00101 0.00172 83 3PX -0.00003 0.00002 0.00000 -0.00001 -0.00023 84 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 85 3PZ 0.00003 -0.00005 0.00001 0.00006 0.00002 86 12 H 1S -0.00007 0.00005 0.00003 0.00005 -0.00009 87 2S -0.00033 -0.00058 -0.00058 -0.00047 0.00177 88 3PX 0.00001 -0.00002 0.00002 0.00000 0.00011 89 3PY -0.00002 -0.00003 -0.00001 0.00003 -0.00020 90 3PZ 0.00003 0.00004 0.00007 -0.00001 0.00004 91 13 C 1S 0.00000 -0.04520 -0.62141 0.76678 0.09885 92 2S 0.00007 -0.00216 -0.03132 0.03885 0.00515 93 2PX 0.00004 -0.00005 -0.00010 0.00015 0.00002 94 2PY -0.00007 0.00002 0.00024 -0.00024 -0.00003 95 2PZ 0.00003 0.00000 -0.00008 0.00014 -0.00003 96 3S 0.00069 -0.00011 0.00958 -0.01322 -0.00269 97 3PX -0.00003 -0.00016 0.00018 -0.00094 -0.00057 98 3PY 0.00006 0.00064 -0.00056 0.00161 0.00101 99 3PZ -0.00003 -0.00033 0.00015 -0.00084 -0.00029 100 4XX -0.00002 0.00038 0.00563 -0.00691 -0.00088 101 4YY -0.00011 0.00041 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0.00073 -0.00007 0.00009 0.00002 0.00006 131 4PX 0.00010 -0.00011 -0.00002 0.00002 0.00004 132 4PY 0.00051 -0.00009 0.00001 0.00004 0.00001 133 4PZ 0.00007 0.00015 0.00004 0.00002 0.00000 134 5XX -0.00008 -0.00003 0.00000 0.00000 -0.00001 135 5YY 0.00020 -0.00013 -0.00001 0.00009 -0.00001 136 5ZZ -0.00007 0.00003 -0.00002 0.00000 0.00000 137 5XY -0.00003 -0.00007 0.00005 0.00000 0.00013 138 5XZ 0.00004 0.00000 0.00001 0.00000 0.00000 139 5YZ -0.00002 0.00000 0.00013 0.00000 0.00000 106 107 108 109 110 106 14 H 1S 0.20910 107 2S 0.08935 0.09549 108 3PX 0.00000 0.00000 0.00049 109 3PY 0.00000 0.00000 0.00000 0.00017 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 111 15 H 1S -0.00032 -0.00390 0.00005 0.00004 0.00000 112 2S -0.00391 -0.00886 0.00004 0.00016 0.00001 113 3PX 0.00009 0.00027 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 116 16 H 1S -0.00032 -0.00391 0.00001 0.00000 0.00008 117 2S -0.00391 -0.00887 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0.00000 138 5XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00009 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.20910 112 2S 0.08934 0.09547 113 3PX 0.00000 0.00000 0.00020 114 3PY 0.00000 0.00000 0.00000 0.00043 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 116 16 H 1S -0.00032 -0.00390 0.00000 0.00000 0.00009 117 2S -0.00390 -0.00885 -0.00001 -0.00006 0.00027 118 3PX 0.00001 0.00003 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00016 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00003 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00027 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00389 0.00000 0.00002 0.00000 127 3PX -0.00008 -0.00031 0.00000 0.00001 0.00000 128 3PY -0.00116 -0.00988 0.00002 0.00018 0.00001 129 3PZ -0.00005 -0.00021 0.00000 0.00001 0.00000 130 4S -0.00215 -0.00431 0.00001 -0.00003 0.00001 131 4PX -0.00083 -0.00128 0.00000 -0.00002 0.00000 132 4PY 0.00141 0.00150 0.00002 0.00008 0.00001 133 4PZ -0.00057 -0.00088 0.00000 -0.00001 0.00001 134 5XX -0.00001 -0.00029 0.00000 0.00000 0.00000 135 5YY 0.00026 0.00149 0.00000 0.00002 0.00000 136 5ZZ -0.00001 -0.00024 0.00000 0.00000 0.00000 137 5XY -0.00003 -0.00020 0.00000 0.00000 0.00000 138 5XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00014 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.20909 117 2S 0.08933 0.09545 118 3PX 0.00000 0.00000 0.00014 119 3PY 0.00000 0.00000 0.00000 0.00017 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00050 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00012 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00389 0.00001 0.00003 0.00000 127 3PX -0.00017 -0.00103 0.00000 0.00002 0.00000 128 3PY -0.00071 -0.00453 0.00002 0.00005 0.00002 129 3PZ -0.00041 -0.00483 0.00002 0.00007 0.00002 130 4S -0.00215 -0.00431 0.00001 0.00003 -0.00005 131 4PX -0.00100 -0.00159 0.00001 0.00002 -0.00002 132 4PY -0.00314 -0.00505 0.00002 0.00001 -0.00006 133 4PZ 0.00415 0.00597 0.00001 0.00007 0.00003 134 5XX -0.00001 -0.00032 0.00000 0.00000 0.00000 135 5YY -0.00006 -0.00086 0.00000 0.00000 0.00000 136 5ZZ 0.00014 0.00162 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00014 0.00000 0.00000 0.00000 138 5XZ 0.00002 0.00002 0.00000 0.00000 0.00000 139 5YZ 0.00012 0.00029 0.00000 0.00000 0.00001 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.14821 2.28868 123 2PX 0.00000 0.00000 2.04479 124 2PY 0.00000 0.00000 0.00000 2.04479 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.04478 126 3S -0.00004 -0.07693 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.04117 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.04117 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04117 130 4S 0.00143 -0.03919 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.00410 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.00410 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00410 134 5XX 0.00007 -0.00546 0.00000 0.00000 0.00000 135 5YY 0.00007 -0.00546 0.00000 0.00000 0.00000 136 5ZZ 0.00007 -0.00546 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.91184 127 3PX 0.00000 0.51052 128 3PY 0.00000 0.00000 0.51052 129 3PZ 0.00000 0.00000 0.00000 0.51047 130 4S 0.19945 0.00000 0.00000 0.00000 0.08824 131 4PX 0.00000 0.05781 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.05780 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05783 0.00000 134 5XX -0.00851 0.00000 0.00000 0.00000 -0.00120 135 5YY -0.00853 0.00000 0.00000 0.00000 -0.00120 136 5ZZ -0.00854 0.00000 0.00000 0.00000 -0.00119 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04361 132 4PY 0.00000 0.04350 133 4PZ 0.00000 0.00000 0.04347 134 5XX 0.00000 0.00000 0.00000 0.01522 135 5YY 0.00000 0.00000 0.00000 -0.00165 0.01405 136 5ZZ 0.00000 0.00000 0.00000 -0.00245 -0.00206 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.01644 137 5XY 0.00000 0.01134 138 5XZ 0.00000 0.00000 0.00815 139 5YZ 0.00000 0.00000 0.00000 0.00969 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68069 3 2PX 0.66263 4 2PY 0.73838 5 2PZ 0.73353 6 3S 0.69097 7 3PX 0.28560 8 3PY 0.37221 9 3PZ 0.36665 10 4XX -0.00552 11 4YY -0.00842 12 4ZZ -0.00736 13 4XY 0.00384 14 4XZ 0.00195 15 4YZ 0.00403 16 2 H 1S 0.51534 17 2S 0.27857 18 3PX 0.00272 19 3PY 0.00224 20 3PZ 0.00787 21 3 H 1S 0.51535 22 2S 0.27858 23 3PX 0.00396 24 3PY 0.00587 25 3PZ 0.00299 26 4 H 1S 0.51535 27 2S 0.27858 28 3PX 0.00394 29 3PY 0.00593 30 3PZ 0.00295 31 5 C 1S 1.99197 32 2S 0.68069 33 2PX 0.72256 34 2PY 0.68512 35 2PZ 0.72684 36 3S 0.69096 37 3PX 0.35419 38 3PY 0.31125 39 3PZ 0.35902 40 4XX -0.00769 41 4YY -0.00704 42 4ZZ -0.00724 43 4XY 0.00440 44 4XZ 0.00276 45 4YZ 0.00332 46 6 H 1S 0.51536 47 2S 0.27860 48 3PX 0.00324 49 3PY 0.00663 50 3PZ 0.00295 51 7 H 1S 0.51535 52 2S 0.27861 53 3PX 0.00775 54 3PY 0.00250 55 3PZ 0.00257 56 8 H 1S 0.51534 57 2S 0.27859 58 3PX 0.00233 59 3PY 0.00250 60 3PZ 0.00799 61 9 C 1S 1.99197 62 2S 0.68068 63 2PX 0.73769 64 2PY 0.73835 65 2PZ 0.65836 66 3S 0.69104 67 3PX 0.37145 68 3PY 0.37234 69 3PZ 0.28076 70 4XX -0.00793 71 4YY -0.00843 72 4ZZ -0.00479 73 4XY 0.00511 74 4XZ 0.00179 75 4YZ 0.00276 76 10 H 1S 0.51534 77 2S 0.27865 78 3PX 0.00328 79 3PY 0.00586 80 3PZ 0.00368 81 11 H 1S 0.51538 82 2S 0.27862 83 3PX 0.00745 84 3PY 0.00224 85 3PZ 0.00313 86 12 H 1S 0.51534 87 2S 0.27865 88 3PX 0.00326 89 3PY 0.00593 90 3PZ 0.00362 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.72287 94 2PY 0.68418 95 2PZ 0.72747 96 3S 0.69096 97 3PX 0.35454 98 3PY 0.31017 99 3PZ 0.35975 100 4XX -0.00768 101 4YY -0.00700 102 4ZZ -0.00725 103 4XY 0.00438 104 4XZ 0.00277 105 4YZ 0.00331 106 14 H 1S 0.51535 107 2S 0.27861 108 3PX 0.00775 109 3PY 0.00251 110 3PZ 0.00257 111 15 H 1S 0.51536 112 2S 0.27860 113 3PX 0.00326 114 3PY 0.00657 115 3PZ 0.00300 116 16 H 1S 0.51535 117 2S 0.27859 118 3PX 0.00233 119 3PY 0.00251 120 3PZ 0.00798 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21073 127 3PX 0.79621 128 3PY 0.79618 129 3PZ 0.79612 130 4S 0.14935 131 4PX 0.13205 132 4PY 0.13195 133 4PZ 0.13198 134 5XX 0.02152 135 5YY 0.01873 136 5ZZ 0.02432 137 5XY 0.04243 138 5XZ 0.03115 139 5YZ 0.03660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135788 0.377505 0.377507 0.377507 -0.032188 -0.001793 2 H 0.377505 0.484019 -0.016377 -0.016376 -0.001784 -0.000137 3 H 0.377507 -0.016377 0.484049 -0.016362 0.001664 0.000006 4 H 0.377507 -0.016376 -0.016362 0.484049 -0.001793 0.000783 5 C -0.032188 -0.001784 0.001664 -0.001793 5.135800 0.377507 6 H -0.001793 -0.000137 0.000006 0.000783 0.377507 0.484077 7 H 0.001665 0.000006 -0.000029 0.000006 0.377472 -0.016371 8 H -0.001781 0.000779 0.000005 -0.000137 0.377526 -0.016359 9 C -0.032238 0.001664 -0.001794 -0.001794 -0.032258 -0.001788 10 H -0.001786 0.000005 0.000784 -0.000137 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001798 -0.000137 12 H -0.001786 0.000005 -0.000137 0.000783 -0.001787 0.000785 13 C -0.032187 -0.001785 -0.001792 0.001664 -0.032248 0.001667 14 H 0.001665 0.000006 0.000006 -0.000029 -0.001801 0.000006 15 H -0.001789 -0.000137 0.000782 0.000005 0.001667 -0.000029 16 H -0.001785 0.000781 -0.000137 0.000006 -0.001782 0.000006 17 P 0.345193 -0.021406 -0.021420 -0.021419 0.345260 -0.021438 7 8 9 10 11 12 1 C 0.001665 -0.001781 -0.032238 -0.001786 0.001666 -0.001786 2 H 0.000006 0.000779 0.001664 0.000005 -0.000029 0.000005 3 H -0.000029 0.000005 -0.001794 0.000784 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001794 -0.000137 0.000006 0.000783 5 C 0.377472 0.377526 -0.032258 0.001666 -0.001798 -0.001787 6 H -0.016371 -0.016359 -0.001788 0.000006 -0.000137 0.000785 7 H 0.484107 -0.016386 -0.001803 0.000006 0.000788 -0.000138 8 H -0.016386 0.484026 0.001666 -0.000029 0.000006 0.000006 9 C -0.001803 0.001666 5.135908 0.377500 0.377483 0.377502 10 H 0.000006 -0.000029 0.377500 0.484098 -0.016380 -0.016377 11 H 0.000788 0.000006 0.377483 -0.016380 0.484144 -0.016379 12 H -0.000138 0.000006 0.377502 -0.016377 -0.016379 0.484096 13 C -0.001797 -0.001786 -0.032257 -0.001788 -0.001798 0.001666 14 H 0.000785 -0.000138 -0.001799 -0.000137 0.000786 0.000006 15 H 0.000006 0.000006 -0.001792 0.000786 -0.000138 0.000006 16 H -0.000137 0.000784 0.001666 0.000006 0.000006 -0.000029 17 P -0.021387 -0.021435 0.345284 -0.021413 -0.021404 -0.021416 13 14 15 16 17 1 C -0.032187 0.001665 -0.001789 -0.001785 0.345193 2 H -0.001785 0.000006 -0.000137 0.000781 -0.021406 3 H -0.001792 0.000006 0.000782 -0.000137 -0.021420 4 H 0.001664 -0.000029 0.000005 0.000006 -0.021419 5 C -0.032248 -0.001801 0.001667 -0.001782 0.345260 6 H 0.001667 0.000006 -0.000029 0.000006 -0.021438 7 H -0.001797 0.000785 0.000006 -0.000137 -0.021387 8 H -0.001786 -0.000138 0.000006 0.000784 -0.021435 9 C -0.032257 -0.001799 -0.001792 0.001666 0.345284 10 H -0.001788 -0.000137 0.000786 0.000006 -0.021413 11 H -0.001798 0.000786 -0.000138 0.000006 -0.021404 12 H 0.001666 0.000006 0.000006 -0.000029 -0.021416 13 C 5.135807 0.377473 0.377508 0.377525 0.345255 14 H 0.377473 0.484105 -0.016371 -0.016385 -0.021387 15 H 0.377508 -0.016371 0.484079 -0.016360 -0.021439 16 H 0.377525 -0.016385 -0.016360 0.484027 -0.021433 17 P 0.345255 -0.021387 -0.021439 -0.021433 13.150087 Mulliken atomic charges: 1 1 C -0.511160 2 H 0.193262 3 H 0.193239 4 H 0.193238 5 C -0.511120 6 H 0.193213 7 H 0.193210 8 H 0.193247 9 C -0.511150 10 H 0.193193 11 H 0.193173 12 H 0.193195 13 C -0.511126 14 H 0.193211 15 H 0.193212 16 H 0.193245 17 P 0.725919 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068581 5 C 0.068549 9 C 0.068410 13 C 0.068542 17 P 0.725919 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 603.2964 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 0.0000 Z= -0.0012 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2566 YY= -31.2627 ZZ= -31.2642 XY= 0.0000 XZ= 0.0010 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0046 YY= -0.0015 ZZ= -0.0031 XY= 0.0000 XZ= 0.0010 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9241 YYY= 0.0368 ZZZ= 2.2383 XYY= -1.5170 XXY= -0.0082 XXZ= -0.9628 XZZ= -0.3965 YZZ= -0.0286 YYZ= -1.2921 XYZ= -0.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.3948 YYYY= -235.0562 ZZZZ= -231.3145 XXXY= 0.0172 XXXZ= -4.3329 YYYX= -0.1105 YYYZ= 0.0162 ZZZX= -1.5058 ZZZY= -0.0797 XXYY= -79.4131 XXZZ= -83.0662 YYZZ= -81.2432 XXYZ= 0.0634 YYXZ= 5.8499 ZZXY= 0.0932 N-N= 2.626381781578D+02 E-N=-1.693491997216D+03 KE= 4.978516417380D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342914 106.043712 2 O -10.376159 15.881803 3 O -10.376135 15.881653 4 O -10.376132 15.881996 5 O -10.376118 15.881959 6 O -6.808307 15.682485 7 O -4.969852 14.704905 8 O -4.969852 14.704899 9 O -4.969851 14.704899 10 O -0.992630 1.499271 11 O -0.890853 1.374033 12 O -0.890806 1.374073 13 O -0.890747 1.374024 14 O -0.733030 1.627686 15 O -0.633706 1.029705 16 O -0.633688 1.029732 17 O -0.633641 1.029755 18 O -0.602216 0.965620 19 O -0.602193 0.965630 20 O -0.578759 1.048060 21 O -0.578715 1.048063 22 O -0.578704 1.048066 23 O -0.539314 1.381220 24 O -0.539266 1.381301 25 O -0.539238 1.381269 26 V -0.110203 1.504620 27 V -0.110129 1.504370 28 V -0.110007 1.504077 29 V -0.101486 0.893356 30 V -0.051201 2.726099 31 V -0.041304 0.829231 32 V -0.041278 0.829270 33 V -0.038246 0.863318 34 V -0.038190 0.863106 35 V -0.038143 0.862866 36 V 0.006343 1.142995 37 V 0.006360 1.143640 38 V 0.006386 1.143385 39 V 0.025536 1.012179 40 V 0.025540 1.012195 41 V 0.025570 1.012252 42 V 0.197104 1.952774 43 V 0.197185 1.952377 44 V 0.197221 1.952154 45 V 0.247586 1.735045 46 V 0.247593 1.735132 47 V 0.296718 1.650342 48 V 0.435722 1.924896 49 V 0.435826 1.924685 50 V 0.435931 1.925212 51 V 0.467425 1.878359 52 V 0.467496 1.878803 53 V 0.467515 1.878374 54 V 0.474037 1.859063 55 V 0.569725 1.891030 56 V 0.569730 1.891107 57 V 0.576622 1.779324 58 V 0.576791 1.779328 59 V 0.577052 1.779361 60 V 0.685379 2.264258 61 V 0.685483 2.264908 62 V 0.685552 2.265398 63 V 0.697356 2.477848 64 V 0.697375 2.477607 65 V 0.697417 2.477392 66 V 0.711093 2.552053 67 V 0.715963 2.658212 68 V 0.716093 2.657175 69 V 0.716095 2.657594 70 V 0.741010 2.421933 71 V 0.741036 2.422040 72 V 0.815936 2.752169 73 V 0.815997 2.751885 74 V 0.816013 2.752206 75 V 1.095261 2.253985 76 V 1.095553 2.254418 77 V 1.095827 2.254786 78 V 1.228199 2.454444 79 V 1.228245 2.454424 80 V 1.228249 2.454448 81 V 1.238547 2.315026 82 V 1.307098 2.553785 83 V 1.307105 2.553811 84 V 1.505072 2.728408 85 V 1.505599 2.729005 86 V 1.506139 2.729632 87 V 1.750843 3.727681 88 V 1.852352 2.841551 89 V 1.852387 2.841608 90 V 1.852388 2.841493 91 V 1.853354 2.835641 92 V 1.874377 3.113463 93 V 1.874378 3.113486 94 V 1.880119 3.197347 95 V 1.880126 3.197301 96 V 1.880204 3.197550 97 V 1.932711 3.277341 98 V 1.932748 3.277426 99 V 1.932762 3.277194 100 V 1.965026 3.590558 101 V 1.965105 3.591063 102 V 1.965133 3.591017 103 V 2.146611 3.208269 104 V 2.146638 3.208224 105 V 2.146738 3.208341 106 V 2.190686 3.327307 107 V 2.190783 3.327537 108 V 2.190836 3.327698 109 V 2.193772 3.378724 110 V 2.193809 3.378756 111 V 2.419807 3.507180 112 V 2.475194 3.540599 113 V 2.475244 3.540637 114 V 2.475324 3.540679 115 V 2.611249 3.783763 116 V 2.611278 3.783816 117 V 2.653520 3.780447 118 V 2.653540 3.780485 119 V 2.653649 3.780595 120 V 2.673650 3.825077 121 V 2.673811 3.825257 122 V 2.673849 3.825268 123 V 2.958066 5.191509 124 V 3.006319 4.925487 125 V 3.006342 4.925583 126 V 3.006379 4.925543 127 V 3.224527 5.072986 128 V 3.224568 5.073033 129 V 3.224590 5.073032 130 V 3.243244 5.075834 131 V 3.243271 5.075944 132 V 3.251582 5.055025 133 V 3.251606 5.055041 134 V 3.251629 5.055054 135 V 3.349609 10.516023 136 V 4.262455 9.986894 137 V 4.273277 10.004824 138 V 4.273319 10.004946 139 V 4.273356 10.004998 Total kinetic energy from orbitals= 4.978516417380D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: P(CH3)4_energy_HCP 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 -10.25533 2 C 1 S Val( 2S) 1.20603 -0.52904 3 C 1 S Ryd( 3S) 0.00141 1.00819 4 C 1 S Ryd( 4S) 0.00001 4.10818 5 C 1 px Val( 2p) 1.21727 -0.34367 6 C 1 px Ryd( 3p) 0.00253 0.46580 7 C 1 py Val( 2p) 1.31752 -0.30242 8 C 1 py Ryd( 3p) 0.00087 0.50317 9 C 1 pz Val( 2p) 1.31110 -0.30510 10 C 1 pz Ryd( 3p) 0.00098 0.50087 11 C 1 dxy Ryd( 3d) 0.00027 2.05282 12 C 1 dxz Ryd( 3d) 0.00029 1.84046 13 C 1 dyz Ryd( 3d) 0.00052 2.03781 14 C 1 dx2y2 Ryd( 3d) 0.00108 2.00928 15 C 1 dz2 Ryd( 3d) 0.00085 2.28656 16 H 2 S Val( 1S) 0.70108 -0.07620 17 H 2 S Ryd( 2S) 0.00056 0.49621 18 H 2 px Ryd( 2p) 0.00010 2.12283 19 H 2 py Ryd( 2p) 0.00005 2.14040 20 H 2 pz Ryd( 2p) 0.00033 2.83237 21 H 3 S Val( 1S) 0.70111 -0.07627 22 H 3 S Ryd( 2S) 0.00056 0.49631 23 H 3 px Ryd( 2p) 0.00017 2.26140 24 H 3 py Ryd( 2p) 0.00023 2.59813 25 H 3 pz Ryd( 2p) 0.00009 2.23605 26 H 4 S Val( 1S) 0.70112 -0.07627 27 H 4 S Ryd( 2S) 0.00056 0.49631 28 H 4 px Ryd( 2p) 0.00017 2.25875 29 H 4 py Ryd( 2p) 0.00023 2.60604 30 H 4 pz Ryd( 2p) 0.00009 2.23079 31 C 5 S Cor( 1S) 1.99942 -10.25530 32 C 5 S Val( 2S) 1.20603 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00830 34 C 5 S Ryd( 4S) 0.00001 4.10815 35 C 5 px Val( 2p) 1.29661 -0.31099 36 C 5 px Ryd( 3p) 0.00121 0.49542 37 C 5 py Val( 2p) 1.24702 -0.33142 38 C 5 py Ryd( 3p) 0.00204 0.47694 39 C 5 pz Val( 2p) 1.30226 -0.30871 40 C 5 pz Ryd( 3p) 0.00113 0.49766 41 C 5 dxy Ryd( 3d) 0.00073 1.97998 42 C 5 dxz Ryd( 3d) 0.00044 1.91337 43 C 5 dyz Ryd( 3d) 0.00056 1.91637 44 C 5 dx2y2 Ryd( 3d) 0.00056 2.11906 45 C 5 dz2 Ryd( 3d) 0.00073 2.29825 46 H 6 S Val( 1S) 0.70114 -0.07623 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00010 2.26240 49 H 6 py Ryd( 2p) 0.00029 2.60652 50 H 6 pz Ryd( 2p) 0.00009 2.22680 51 H 7 S Val( 1S) 0.70114 -0.07630 52 H 7 S Ryd( 2S) 0.00056 0.49636 53 H 7 px Ryd( 2p) 0.00033 2.79660 54 H 7 py Ryd( 2p) 0.00008 2.12233 55 H 7 pz Ryd( 2p) 0.00007 2.17672 56 H 8 S Val( 1S) 0.70110 -0.07618 57 H 8 S Ryd( 2S) 0.00056 0.49619 58 H 8 px Ryd( 2p) 0.00006 2.13932 59 H 8 py Ryd( 2p) 0.00008 2.12232 60 H 8 pz Ryd( 2p) 0.00034 2.83408 61 C 9 S Cor( 1S) 1.99942 -10.25530 62 C 9 S Val( 2S) 1.20606 -0.52897 63 C 9 S Ryd( 3S) 0.00142 1.00842 64 C 9 S Ryd( 4S) 0.00001 4.10808 65 C 9 px Val( 2p) 1.31659 -0.30272 66 C 9 px Ryd( 3p) 0.00089 0.50295 67 C 9 py Val( 2p) 1.31752 -0.30238 68 C 9 py Ryd( 3p) 0.00087 0.50343 69 C 9 pz Val( 2p) 1.21165 -0.34590 70 C 9 pz Ryd( 3p) 0.00263 0.46380 71 C 9 dxy Ryd( 3d) 0.00061 2.12914 72 C 9 dxz Ryd( 3d) 0.00013 1.87103 73 C 9 dyz Ryd( 3d) 0.00018 1.96143 74 C 9 dx2y2 Ryd( 3d) 0.00070 2.22361 75 C 9 dz2 Ryd( 3d) 0.00139 2.04172 76 H 10 S Val( 1S) 0.70115 -0.07623 77 H 10 S Ryd( 2S) 0.00056 0.49625 78 H 10 px Ryd( 2p) 0.00010 2.27400 79 H 10 py Ryd( 2p) 0.00023 2.59776 80 H 10 pz Ryd( 2p) 0.00015 2.22387 81 H 11 S Val( 1S) 0.70120 -0.07624 82 H 11 S Ryd( 2S) 0.00056 0.49634 83 H 11 px Ryd( 2p) 0.00031 2.79317 84 H 11 py Ryd( 2p) 0.00005 2.14038 85 H 11 pz Ryd( 2p) 0.00013 2.16237 86 H 12 S Val( 1S) 0.70115 -0.07623 87 H 12 S Ryd( 2S) 0.00056 0.49624 88 H 12 px Ryd( 2p) 0.00010 2.27120 89 H 12 py Ryd( 2p) 0.00023 2.60638 90 H 12 pz Ryd( 2p) 0.00015 2.21806 91 C 13 S Cor( 1S) 1.99942 -10.25530 92 C 13 S Val( 2S) 1.20603 -0.52901 93 C 13 S Ryd( 3S) 0.00142 1.00830 94 C 13 S Ryd( 4S) 0.00001 4.10815 95 C 13 px Val( 2p) 1.29701 -0.31083 96 C 13 px Ryd( 3p) 0.00121 0.49556 97 C 13 py Val( 2p) 1.24578 -0.33193 98 C 13 py Ryd( 3p) 0.00206 0.47647 99 C 13 pz Val( 2p) 1.30310 -0.30836 100 C 13 pz Ryd( 3p) 0.00111 0.49798 101 C 13 dxy Ryd( 3d) 0.00072 1.97865 102 C 13 dxz Ryd( 3d) 0.00044 1.91521 103 C 13 dyz Ryd( 3d) 0.00054 1.91920 104 C 13 dx2y2 Ryd( 3d) 0.00057 2.11685 105 C 13 dz2 Ryd( 3d) 0.00074 2.29712 106 H 14 S Val( 1S) 0.70114 -0.07630 107 H 14 S Ryd( 2S) 0.00056 0.49635 108 H 14 px Ryd( 2p) 0.00033 2.79710 109 H 14 py Ryd( 2p) 0.00008 2.12205 110 H 14 pz Ryd( 2p) 0.00007 2.17650 111 H 15 S Val( 1S) 0.70114 -0.07623 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00010 2.26440 114 H 15 py Ryd( 2p) 0.00029 2.59812 115 H 15 pz Ryd( 2p) 0.00009 2.23320 116 H 16 S Val( 1S) 0.70110 -0.07618 117 H 16 S Ryd( 2S) 0.00056 0.49620 118 H 16 px Ryd( 2p) 0.00006 2.13961 119 H 16 py Ryd( 2p) 0.00008 2.12229 120 H 16 pz Ryd( 2p) 0.00034 2.83380 121 P 17 S Cor( 1S) 2.00000 -76.49198 122 P 17 S Cor( 2S) 1.99865 -7.46639 123 P 17 S Val( 3S) 1.03722 -0.56902 124 P 17 S Ryd( 4S) 0.00204 0.50114 125 P 17 S Ryd( 5S) 0.00000 3.25230 126 P 17 px Cor( 2p) 1.99983 -4.96023 127 P 17 px Val( 3p) 0.75040 -0.24738 128 P 17 px Ryd( 4p) 0.00056 0.22906 129 P 17 py Cor( 2p) 1.99983 -4.96024 130 P 17 py Val( 3p) 0.75043 -0.24750 131 P 17 py Ryd( 4p) 0.00056 0.22893 132 P 17 pz Cor( 2p) 1.99983 -4.96024 133 P 17 pz Val( 3p) 0.75053 -0.24761 134 P 17 pz Ryd( 4p) 0.00056 0.22871 135 P 17 dxy Ryd( 3d) 0.00845 0.78293 136 P 17 dxz Ryd( 3d) 0.00632 0.71219 137 P 17 dyz Ryd( 3d) 0.00735 0.74638 138 P 17 dx2y2 Ryd( 3d) 0.00960 0.82097 139 P 17 dz2 Ryd( 3d) 0.01121 0.87420 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 -1.06015 1.99942 5.05191 0.00882 7.06015 H 2 0.29787 0.00000 0.70108 0.00104 0.70213 H 3 0.29784 0.00000 0.70111 0.00104 0.70216 H 4 0.29784 0.00000 0.70112 0.00104 0.70216 C 5 -1.06016 1.99942 5.05192 0.00882 7.06016 H 6 0.29781 0.00000 0.70114 0.00104 0.70219 H 7 0.29782 0.00000 0.70114 0.00104 0.70218 H 8 0.29786 0.00000 0.70110 0.00104 0.70214 C 9 -1.06006 1.99942 5.05182 0.00883 7.06006 H 10 0.29781 0.00000 0.70115 0.00104 0.70219 H 11 0.29776 0.00000 0.70120 0.00104 0.70224 H 12 0.29781 0.00000 0.70115 0.00104 0.70219 C 13 -1.06016 1.99942 5.05192 0.00882 7.06016 H 14 0.29782 0.00000 0.70114 0.00104 0.70218 H 15 0.29781 0.00000 0.70114 0.00104 0.70219 H 16 0.29786 0.00000 0.70110 0.00104 0.70214 P 17 1.66663 9.99814 3.28859 0.04665 13.33337 ======================================================================= * Total * 1.00000 17.99581 31.90973 0.09446 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90973 ( 99.7179% of 32) Natural Minimal Basis 49.90554 ( 99.8111% of 50) Natural Rydberg Basis 0.09446 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72332 0.27668 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72752 ( 99.149% of 32) ================== ============================ Total Lewis 49.72332 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22641 ( 0.453% of 50) Rydberg non-Lewis 0.05027 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27668 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98387) BD ( 1) C 1 - H 2 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.0797 -0.0217 -0.0052 0.0000 0.8625 0.0032 0.0000 -0.0028 0.0002 -0.0015 -0.0205 ( 35.21%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0052 0.0001 -0.0214 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 0.3833 0.0209 0.7039 -0.0019 0.3286 -0.0065 0.0086 0.0038 0.0142 -0.0108 -0.0050 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0124 -0.0168 -0.0070 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3797 0.0209 -0.7099 0.0019 0.3197 -0.0065 -0.0086 0.0037 -0.0139 -0.0110 -0.0053 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0123 0.0169 -0.0068 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.56%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.8374 -0.0154 -0.0008 0.0000 -0.2130 0.0039 0.0000 0.0120 0.0000 -0.0236 0.0119 ( 40.44%) 0.6359* P 17 s( 25.01%)p 2.96( 74.14%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5001 0.0009 0.0000 0.0000 -0.8343 0.0012 0.0000 0.0008 0.0000 0.0000 0.2128 -0.0003 0.0001 0.0383 0.0000 -0.0751 0.0377 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3785 -0.0110 -0.7110 -0.0165 0.3186 -0.0095 -0.0132 0.0098 -0.0111 -0.0042 -0.0044 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0075 0.0197 -0.0063 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 0.8392 0.0077 0.0001 0.0184 -0.2148 0.0092 0.0045 0.0111 -0.0029 -0.0149 0.0076 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0215 -0.0027 0.0038 7. (1.98387) BD ( 1) C 5 - H 8 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.0760 0.0102 -0.0043 0.0184 0.8628 0.0062 -0.0021 0.0060 0.0051 0.0006 -0.0191 ( 35.21%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0003 -0.0026 -0.0219 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3821 -0.0070 0.7023 -0.0129 0.3274 -0.0060 0.0181 0.0084 0.0155 -0.0117 -0.0083 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.3804 0.0006 0.0000 -0.7000 0.0010 0.0000 -0.3268 0.0004 0.0574 0.0268 0.0493 -0.0372 -0.0262 9. (1.98389) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.3822 -0.0031 0.7037 -0.0021 0.3302 0.0216 0.0152 0.0034 0.0064 -0.0092 -0.0078 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0088 -0.0168 -0.0112 10. (1.98386) 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 0.8392 -0.0002 -0.0010 0.0001 -0.2146 -0.0220 0.0001 0.0026 0.0000 -0.0185 0.0090 ( 35.22%) 0.5935* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0203 0.0000 0.0085 11. (1.98389) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.3782 -0.0031 -0.7101 0.0018 0.3210 0.0216 -0.0152 0.0031 -0.0062 -0.0095 -0.0079 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0087 0.0170 -0.0110 12. (1.98029) BD ( 1) C 9 - P 17 ( 59.56%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.0783 0.0014 -0.0054 0.0001 0.8605 -0.0158 0.0000 0.0045 0.0003 -0.0002 -0.0287 ( 40.44%) 0.6359* P 17 s( 24.99%)p 2.97( 74.16%)d 0.03( 0.85%) 0.0000 -0.0001 -0.4999 0.0008 0.0000 0.0000 0.0775 -0.0001 0.0000 0.0054 0.0000 0.0000 -0.8577 0.0013 -0.0001 0.0143 0.0010 -0.0006 -0.0912 13. (1.98384) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.8395 0.0076 -0.0009 -0.0186 -0.2136 0.0089 -0.0045 0.0110 0.0029 -0.0149 0.0077 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0215 0.0028 0.0039 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3812 -0.0109 0.7048 0.0167 0.3289 -0.0092 0.0130 0.0101 0.0112 -0.0040 -0.0041 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0076 -0.0196 -0.0066 15. (1.98388) BD ( 1) C 13 - H 16 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.0773 0.0101 -0.0072 -0.0185 0.8627 0.0060 0.0021 0.0060 -0.0047 0.0005 -0.0192 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0004 0.0029 -0.0218 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3785 -0.0069 -0.7085 0.0130 0.3183 -0.0059 -0.0181 0.0081 -0.0152 -0.0121 -0.0086 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.3767 0.0006 0.0000 0.7061 -0.0010 0.0000 -0.3177 0.0004 -0.0574 0.0258 -0.0484 -0.0385 -0.0273 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 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 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.13%)p 0.59( 36.11%)d 0.05( 2.77%) 0.0000 -0.0233 0.7794 0.0566 0.0178 0.5802 0.0000 -0.0002 -0.0046 -0.1553 -0.0003 -0.0673 0.0001 0.1353 -0.0697 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0007 -0.0071 -0.9576 0.0000 -0.0001 0.2832 0.0006 0.0530 0.0019 0.0019 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 -0.0002 0.0060 0.0005 0.0019 0.2407 0.0000 -0.0003 0.0069 0.9267 -0.0006 -0.2013 -0.0021 0.0027 0.2065 29. (0.00016) RY*( 4) C 1 s( 23.41%)p 2.42( 56.59%)d 0.85( 20.00%) 0.0000 0.0306 0.4805 0.0477 0.0275 -0.7285 0.0000 0.0007 -0.0070 0.1855 -0.0007 -0.1853 0.0002 0.3636 -0.1828 30. (0.00003) RY*( 5) C 1 s( 28.39%)p 0.21( 5.98%)d 2.31( 65.63%) 31. (0.00001) RY*( 6) C 1 s( 0.62%)p 7.72( 4.82%)d99.99( 94.55%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 7.72%)d11.95( 92.28%) 33. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 34. (0.00000) RY*( 9) C 1 s( 83.64%)p 0.02( 1.28%)d 0.18( 15.08%) 35. (0.00000) RY*(10) C 1 s( 2.92%)p 1.22( 3.58%)d32.00( 93.50%) 36. (0.00058) RY*( 1) H 2 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 -0.2174 0.0006 -0.0019 37. (0.00007) RY*( 2) H 2 s( 4.55%)p20.97( 95.45%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1972 0.0482 0.0790 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.90( 95.43%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1974 -0.0481 0.0784 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.90( 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( 61.13%)p 0.59( 36.11%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0081 -0.2575 -0.0150 -0.4895 -0.0070 -0.2341 0.1047 0.0479 0.0878 -0.0651 -0.0492 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0002 0.0061 0.0005 -0.0062 -0.8387 0.0033 0.4614 -0.0002 -0.0239 -0.1406 0.0030 -0.0166 -0.2504 0.0147 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 -0.0002 0.0058 0.0005 -0.0015 -0.1964 -0.0024 -0.3110 0.0065 0.8839 -0.0173 0.0464 0.1405 0.0159 0.2466 51. (0.00016) RY*( 4) C 5 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 -0.0126 0.3323 -0.0231 0.6111 -0.0108 0.2850 0.2782 0.1299 0.2388 -0.1803 -0.1271 52. (0.00003) RY*( 5) C 5 s( 28.36%)p 0.21( 5.99%)d 2.32( 65.65%) 53. (0.00001) RY*( 6) C 5 s( 0.80%)p 9.59( 7.70%)d99.99( 91.50%) 54. (0.00000) RY*( 7) C 5 s( 0.01%)p 1.00( 0.62%)d99.99( 99.37%) 55. (0.00001) RY*( 8) C 5 s( 4.86%)p 0.63( 3.04%)d18.97( 92.10%) 56. (0.00000) RY*( 9) C 5 s( 79.29%)p 0.02( 1.21%)d 0.25( 19.51%) 57. (0.00001) RY*(10) C 5 s( 2.26%)p 2.43( 5.47%)d40.92( 92.27%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1276 0.1388 0.1089 59. (0.00006) RY*( 2) H 6 s( 2.29%)p42.58( 97.71%) 60. (0.00006) RY*( 3) H 6 s( 2.27%)p43.14( 97.73%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0447 0.1871 0.1017 63. (0.00006) RY*( 2) H 7 s( 3.42%)p28.28( 96.58%) 64. (0.00005) RY*( 3) H 7 s( 1.14%)p86.66( 98.86%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00058) RY*( 1) H 8 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.1066 0.1873 0.0285 67. (0.00005) RY*( 2) H 8 s( 1.20%)p82.00( 98.80%) 68. (0.00006) RY*( 3) H 8 s( 3.34%)p28.91( 96.66%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.14%)p 0.59( 36.11%)d 0.05( 2.75%) 0.0000 -0.0233 0.7795 0.0564 -0.0016 -0.0502 -0.0001 -0.0039 0.0183 0.5985 0.0002 -0.0269 -0.0017 0.0018 0.1638 71. (0.00095) RY*( 2) C 9 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 -0.0001 0.0033 0.0003 -0.0070 -0.9540 0.0000 0.0001 -0.0006 -0.0839 -0.0005 0.2459 0.0006 -0.1440 0.0405 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0004 0.0071 0.9575 0.0000 0.0060 -0.0970 -0.0006 -0.2714 -0.0027 -0.0029 73. (0.00016) RY*( 4) C 9 s( 23.43%)p 2.41( 56.57%)d 0.85( 20.00%) 0.0000 0.0306 0.4807 0.0475 -0.0026 0.0678 -0.0002 0.0047 0.0283 -0.7485 0.0004 -0.0697 -0.0048 0.0033 0.4417 74. (0.00003) RY*( 5) C 9 s( 28.34%)p 0.21( 5.99%)d 2.32( 65.67%) 75. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 7.73%)d11.93( 92.27%) 76. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 7.71%)d11.97( 92.29%) 77. (0.00000) RY*( 8) C 9 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 78. (0.00000) RY*( 9) C 9 s( 0.01%)p62.01( 0.63%)d99.99( 99.36%) 79. (0.00000) RY*(10) C 9 s( 87.21%)p 0.01( 1.31%)d 0.13( 11.49%) 80. (0.00058) RY*( 1) H 10 s( 95.28%)p 0.05( 4.72%) -0.0018 0.9761 0.0468 0.0491 -0.2064 81. (0.00007) RY*( 2) H 10 s( 4.54%)p21.01( 95.46%) 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0361 0.0015 -0.2145 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.95( 95.44%) 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. (0.00058) RY*( 1) H 12 s( 95.28%)p 0.05( 4.72%) -0.0018 0.9761 0.0465 -0.0467 -0.2070 89. (0.00007) RY*( 2) H 12 s( 4.54%)p21.01( 95.46%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.13%)p 0.59( 36.11%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0080 -0.2551 0.0151 0.4938 -0.0068 -0.2275 -0.1045 0.0461 -0.0861 -0.0674 -0.0511 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0002 0.0059 0.0005 -0.0063 -0.8424 -0.0033 -0.4546 -0.0002 -0.0236 0.1432 0.0051 0.0185 -0.2487 0.0171 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.32%) 0.0000 -0.0002 0.0056 0.0004 -0.0014 -0.1888 0.0023 0.3036 0.0066 0.8882 0.0155 0.0456 -0.1467 0.0161 0.2432 95. (0.00016) RY*( 4) C 13 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 -0.0125 0.3290 0.0233 -0.6165 -0.0105 0.2771 -0.2779 0.1250 -0.2341 -0.1863 -0.1324 96. (0.00003) RY*( 5) C 13 s( 28.36%)p 0.21( 5.99%)d 2.32( 65.65%) 97. (0.00001) RY*( 6) C 13 s( 0.79%)p 9.75( 7.71%)d99.99( 91.50%) 98. (0.00000) RY*( 7) C 13 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 99. (0.00001) RY*( 8) C 13 s( 4.73%)p 0.68( 3.23%)d19.45( 92.03%) 100. (0.00000) RY*( 9) C 13 s( 79.26%)p 0.02( 1.21%)d 0.25( 19.53%) 101. (0.00001) RY*(10) C 13 s( 2.42%)p 2.19( 5.29%)d38.20( 92.30%) 102. (0.00059) RY*( 1) H 14 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0437 -0.1887 0.0991 103. (0.00006) RY*( 2) H 14 s( 3.47%)p27.79( 96.53%) 104. (0.00005) RY*( 3) H 14 s( 1.08%)p91.31( 98.92%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1267 -0.1408 0.1072 107. (0.00006) RY*( 2) H 15 s( 2.28%)p42.94( 97.72%) 108. (0.00006) RY*( 3) H 15 s( 2.28%)p42.77( 97.72%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00058) RY*( 1) H 16 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.1058 -0.1881 0.0261 111. (0.00005) RY*( 2) H 16 s( 1.19%)p83.11( 98.81%) 112. (0.00006) RY*( 3) H 16 s( 3.36%)p28.77( 96.64%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00545) RY*( 1) P 17 s( 0.00%)p 1.00( 2.62%)d37.11( 97.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0006 0.0000 0.1060 0.1225 0.0000 0.0014 0.0016 0.7530 0.0090 0.6377 0.0053 0.0016 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.1044 0.1200 0.0000 -0.0008 -0.0008 0.0000 0.0181 0.0210 -0.0017 0.4982 0.0021 -0.8519 0.0029 116. (0.00545) RY*( 3) P 17 s( 0.00%)p 1.00( 2.63%)d37.00( 97.37%) 0.0000 0.0000 0.0000 0.0015 0.0001 0.0000 0.0181 0.0205 0.0000 0.0012 0.0015 0.0000 -0.1044 -0.1211 0.0055 -0.1130 -0.0067 -0.0629 0.9782 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0082 0.8555 -0.0070 0.5008 0.1310 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0003 0.0000 0.0000 -0.0001 -0.6463 -0.0023 0.7630 0.0018 0.0087 119. (0.00204) RY*( 6) P 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0001 0.0013 0.0000 0.0000 0.0000 0.0005 -0.0013 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) 0.0000 0.0000 -0.0001 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0117 -0.9924 0.0006 0.0245 0.0018 -0.0103 -0.1195 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 -0.0001 0.0008 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0004 -0.0581 -0.0004 0.1043 -0.0206 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0117 0.9925 0.0000 0.0000 0.0002 -0.0929 -0.0005 -0.0790 -0.0013 -0.0016 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.0797 0.0217 0.0052 0.0000 -0.8625 -0.0032 0.0000 0.0028 -0.0002 0.0015 0.0205 ( 64.79%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0052 -0.0001 0.0214 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 -0.3833 -0.0209 -0.7039 0.0019 -0.3286 0.0065 -0.0086 -0.0038 -0.0142 0.0108 0.0050 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0124 0.0168 0.0070 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3797 -0.0209 0.7099 -0.0019 -0.3197 0.0065 0.0086 -0.0037 0.0139 0.0110 0.0053 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0123 -0.0169 0.0068 127. (0.04346) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.8374 0.0154 0.0008 0.0000 0.2130 -0.0039 0.0000 -0.0120 0.0000 0.0236 -0.0119 ( 59.56%) -0.7718* P 17 s( 25.01%)p 2.96( 74.14%)d 0.03( 0.85%) 0.0000 0.0001 0.5001 -0.0009 0.0000 0.0000 0.8343 -0.0012 0.0000 -0.0008 0.0000 0.0000 -0.2128 0.0003 -0.0001 -0.0383 0.0000 0.0751 -0.0377 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3785 0.0110 0.7110 0.0165 -0.3186 0.0095 0.0132 -0.0098 0.0111 0.0042 0.0044 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0075 -0.0197 0.0063 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 -0.8392 -0.0077 -0.0001 -0.0184 0.2148 -0.0092 -0.0045 -0.0111 0.0029 0.0149 -0.0076 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0215 0.0027 -0.0038 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.0760 -0.0102 0.0043 -0.0184 -0.8628 -0.0062 0.0021 -0.0060 -0.0051 -0.0006 0.0191 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0003 0.0026 0.0219 131. (0.04343) BD*( 1) C 5 - P 17 ( 40.43%) 0.6359* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.3821 0.0070 -0.7023 0.0129 -0.3274 0.0060 -0.0181 -0.0084 -0.0155 0.0117 0.0083 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.3804 -0.0006 0.0000 0.7000 -0.0010 0.0000 0.3268 -0.0004 -0.0574 -0.0268 -0.0493 0.0372 0.0262 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.3822 0.0031 -0.7037 0.0021 -0.3302 -0.0216 -0.0152 -0.0034 -0.0064 0.0092 0.0078 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0088 0.0168 0.0112 133. (0.00438) BD*( 1) C 9 - H 11 ( 35.22%) 0.5935* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.8392 0.0002 0.0010 -0.0001 0.2146 0.0220 -0.0001 -0.0026 0.0000 0.0185 -0.0090 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0203 0.0000 -0.0085 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.3782 0.0031 0.7101 -0.0018 -0.3210 -0.0216 0.0152 -0.0031 0.0062 0.0095 0.0079 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0087 -0.0170 0.0110 135. (0.04342) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.0783 -0.0014 0.0054 -0.0001 -0.8605 0.0158 0.0000 -0.0045 -0.0003 0.0002 0.0287 ( 59.56%) -0.7718* P 17 s( 24.99%)p 2.97( 74.16%)d 0.03( 0.85%) 0.0000 0.0001 0.4999 -0.0008 0.0000 0.0000 -0.0775 0.0001 0.0000 -0.0054 0.0000 0.0000 0.8577 -0.0013 0.0001 -0.0143 -0.0010 0.0006 0.0912 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.8395 -0.0076 0.0009 0.0186 0.2136 -0.0089 0.0045 -0.0110 -0.0029 0.0149 -0.0077 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0215 -0.0028 -0.0039 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3812 0.0109 -0.7048 -0.0167 -0.3289 0.0092 -0.0130 -0.0101 -0.0112 0.0040 0.0041 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0076 0.0196 0.0066 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.0773 -0.0101 0.0072 0.0185 -0.8627 -0.0060 -0.0021 -0.0060 0.0047 -0.0005 0.0192 ( 64.79%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0004 -0.0029 0.0218 139. (0.04343) BD*( 1) C 13 - P 17 ( 40.43%) 0.6359* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.3785 0.0069 0.7085 -0.0130 -0.3183 0.0059 0.0181 -0.0081 0.0152 0.0121 0.0086 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.3767 -0.0006 0.0000 -0.7061 0.0010 0.0000 0.3177 -0.0004 0.0574 -0.0258 0.0484 0.0385 0.0273 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 2 174.3 3.5 173.3 2.9 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 67.9 61.1 68.3 60.1 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 68.5 298.5 68.9 299.5 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 68.6 297.7 69.2 296.8 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 75.8 180.3 76.4 181.2 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 175.2 359.3 175.6 347.9 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 67.2 61.5 66.2 61.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 75.3 179.9 74.3 179.9 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 67.9 298.0 66.9 297.9 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 75.9 179.6 76.4 178.7 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 67.9 61.9 68.5 62.8 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 175.0 9.5 175.3 21.0 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.87 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 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 1.59 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 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.59 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 2.87 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.87 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 2.87 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.21 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 /138. BD*( 1) C 13 - H 16 1.21 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 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.87 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /121. RY*( 8) P 17 1.14 10.49 0.097 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 /122. RY*( 9) P 17 0.80 10.49 0.082 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 9 /120. RY*( 7) P 17 1.20 10.49 0.100 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 20. CR ( 1) C 13 /122. RY*( 9) P 17 0.81 10.49 0.082 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.71 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 1.98387 -0.69146 135(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69146 131(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69146 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78611 131(g),135(g),139(g),129(v) 136(v),133(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69145 139(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69143 127(v) 7. BD ( 1) C 5 - H 8 1.98387 -0.69145 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78603 127(g),139(g),135(g),137(v) 132(v),125(v) 9. BD ( 1) C 9 - H 10 1.98389 -0.69141 131(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69142 127(v) 11. BD ( 1) C 9 - H 12 1.98389 -0.69140 139(v) 12. BD ( 1) C 9 - P 17 1.98029 -0.78585 127(g),139(g),131(g),130(v) 138(v),124(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69143 127(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69145 131(v) 15. BD ( 1) C 13 - H 16 1.98388 -0.69145 135(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78603 127(g),131(g),135(g),128(v) 134(v),126(v) 17. CR ( 1) C 1 1.99942 -10.25531 121(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25529 122(v),66(v),58(v),62(v) 19. CR ( 1) C 9 1.99942 -10.25529 120(v),80(v),88(v),84(v) 20. CR ( 1) C 13 1.99942 -10.25529 122(v),110(v),102(v),106(v) 21. CR ( 1) P 17 2.00000 -76.49198 22. CR ( 2) P 17 1.99865 -7.46614 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96024 24. CR ( 4) P 17 1.99983 -4.96024 25. CR ( 5) P 17 1.99983 -4.96024 26. RY*( 1) C 1 0.00114 0.96541 27. RY*( 2) C 1 0.00094 0.65342 28. RY*( 3) C 1 0.00094 0.65391 29. RY*( 4) C 1 0.00016 0.83870 30. RY*( 5) C 1 0.00003 2.13155 31. RY*( 6) C 1 0.00001 1.75419 32. RY*( 7) C 1 0.00001 1.87809 33. RY*( 8) C 1 0.00000 2.05722 34. RY*( 9) C 1 0.00000 3.62350 35. RY*( 10) C 1 0.00000 2.24686 36. RY*( 1) H 2 0.00058 0.56826 37. RY*( 2) H 2 0.00007 2.06287 38. RY*( 3) H 2 0.00005 2.14038 39. RY*( 4) H 2 0.00000 2.81557 40. RY*( 1) H 3 0.00059 0.56854 41. RY*( 2) H 3 0.00007 2.06275 42. RY*( 3) H 3 0.00005 2.14029 43. RY*( 4) H 3 0.00000 2.81558 44. RY*( 1) H 4 0.00059 0.56855 45. RY*( 2) H 4 0.00007 2.06275 46. RY*( 3) H 4 0.00005 2.14029 47. RY*( 4) H 4 0.00000 2.81557 48. RY*( 1) C 5 0.00114 0.96539 49. RY*( 2) C 5 0.00094 0.65348 50. RY*( 3) C 5 0.00094 0.65408 51. RY*( 4) C 5 0.00016 0.83872 52. RY*( 5) C 5 0.00003 2.13107 53. RY*( 6) C 5 0.00001 1.99314 54. RY*( 7) C 5 0.00000 1.95597 55. RY*( 8) C 5 0.00001 1.88308 56. RY*( 9) C 5 0.00000 3.53256 57. RY*( 10) C 5 0.00001 2.19571 58. RY*( 1) H 6 0.00059 0.56844 59. RY*( 2) H 6 0.00006 2.10120 60. RY*( 3) H 6 0.00006 2.10201 61. RY*( 4) H 6 0.00000 2.81563 62. RY*( 1) H 7 0.00059 0.56844 63. RY*( 2) H 7 0.00006 2.08223 64. RY*( 3) H 7 0.00005 2.12102 65. RY*( 4) H 7 0.00000 2.81559 66. RY*( 1) H 8 0.00058 0.56820 67. RY*( 2) H 8 0.00005 2.11978 68. RY*( 3) H 8 0.00006 2.08358 69. RY*( 4) H 8 0.00000 2.81561 70. RY*( 1) C 9 0.00114 0.96536 71. RY*( 2) C 9 0.00095 0.65329 72. RY*( 3) C 9 0.00094 0.65389 73. RY*( 4) C 9 0.00016 0.83881 74. RY*( 5) C 9 0.00003 2.13074 75. RY*( 6) C 9 0.00001 1.87828 76. RY*( 7) C 9 0.00001 1.87819 77. RY*( 8) C 9 0.00000 2.05681 78. RY*( 9) C 9 0.00000 2.05774 79. RY*( 10) C 9 0.00000 3.69022 80. RY*( 1) H 10 0.00058 0.56818 81. RY*( 2) H 10 0.00007 2.06306 82. RY*( 3) H 10 0.00005 2.14038 83. RY*( 4) H 10 0.00000 2.81553 84. RY*( 1) H 11 0.00059 0.56841 85. RY*( 2) H 11 0.00007 2.06303 86. RY*( 3) H 11 0.00005 2.14038 87. RY*( 4) H 11 0.00000 2.81570 88. RY*( 1) H 12 0.00058 0.56817 89. RY*( 2) H 12 0.00007 2.06306 90. RY*( 3) H 12 0.00005 2.14038 91. RY*( 4) H 12 0.00000 2.81553 92. RY*( 1) C 13 0.00114 0.96539 93. RY*( 2) C 13 0.00094 0.65348 94. RY*( 3) C 13 0.00094 0.65407 95. RY*( 4) C 13 0.00016 0.83872 96. RY*( 5) C 13 0.00003 2.13108 97. RY*( 6) C 13 0.00001 1.99204 98. RY*( 7) C 13 0.00000 1.95777 99. RY*( 8) C 13 0.00001 1.88208 100. RY*( 9) C 13 0.00000 3.53220 101. RY*( 10) C 13 0.00001 2.19638 102. RY*( 1) H 14 0.00059 0.56843 103. RY*( 2) H 14 0.00006 2.08128 104. RY*( 3) H 14 0.00005 2.12197 105. RY*( 4) H 14 0.00000 2.81559 106. RY*( 1) H 15 0.00059 0.56845 107. RY*( 2) H 15 0.00006 2.10149 108. RY*( 3) H 15 0.00006 2.10171 109. RY*( 4) H 15 0.00000 2.81563 110. RY*( 1) H 16 0.00058 0.56821 111. RY*( 2) H 16 0.00005 2.12008 112. RY*( 3) H 16 0.00006 2.08328 113. RY*( 4) H 16 0.00000 2.81560 114. RY*( 1) P 17 0.00545 0.85478 115. RY*( 2) P 17 0.00546 0.85476 116. RY*( 3) P 17 0.00545 0.85473 117. RY*( 4) P 17 0.00448 0.65120 118. RY*( 5) P 17 0.00448 0.65118 119. RY*( 6) P 17 0.00204 0.50087 120. RY*( 7) P 17 0.00048 0.22980 121. RY*( 8) P 17 0.00048 0.23002 122. RY*( 9) P 17 0.00048 0.22998 123. RY*( 10) P 17 0.00000 3.25230 124. BD*( 1) C 1 - H 2 0.00439 0.27762 125. BD*( 1) C 1 - H 3 0.00439 0.27755 126. BD*( 1) C 1 - H 4 0.00439 0.27755 127. BD*( 1) C 1 - P 17 0.04346 0.03211 128. BD*( 1) C 5 - H 6 0.00439 0.27760 129. BD*( 1) C 5 - H 7 0.00439 0.27750 130. BD*( 1) C 5 - H 8 0.00439 0.27765 131. BD*( 1) C 5 - P 17 0.04343 0.03210 132. BD*( 1) C 9 - H 10 0.00439 0.27758 133. BD*( 1) C 9 - H 11 0.00438 0.27762 134. BD*( 1) C 9 - H 12 0.00439 0.27758 135. BD*( 1) C 9 - P 17 0.04342 0.03195 136. BD*( 1) C 13 - H 14 0.00439 0.27750 137. BD*( 1) C 13 - H 15 0.00439 0.27760 138. BD*( 1) C 13 - H 16 0.00439 0.27765 139. BD*( 1) C 13 - P 17 0.04343 0.03210 ------------------------------- Total Lewis 49.72332 ( 99.4466%) Valence non-Lewis 0.22641 ( 0.4528%) Rydberg non-Lewis 0.05027 ( 0.1005%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-7-36-2\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\19-Oc t-2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\P(CH3) 4_energy_HCP\\1,1\C,0,3.58564447,0.26451221,-0.00001684\H,0,3.21205373 ,1.29203053,0.00017808\H,0,3.21326737,-0.24940882,-0.89029321\H,0,3.21 3253,-0.24975537,0.89005286\C,0,6.00878739,1.12082413,1.48320857\H,0,5 .64785792,0.61180144,2.38096921\H,0,7.10211178,1.12357379,1.4906932\H, 0,5.65039575,2.15370929,1.49108786\C,0,6.00821964,-1.44786138,0.000016 61\H,0,5.64821126,-1.97109908,-0.88997714\H,0,7.10149709,-1.45600656,- 0.00021457\H,0,5.64859052,-1.97094847,0.89025245\C,0,6.0088084,1.12080 933,-1.4832078\H,0,7.10213395,1.12519968,-1.48973867\H,0,5.64943223,0. 61068292,-2.38096493\H,0,5.6488658,2.15314693,-1.49204603\P,0,5.402263 32,0.26500845,0.00000041\\Version=EM64L-G09RevC.01\State=1-A\HF=-500.8 269936\RMSD=2.283e-09\Dipole=-0.0004242,0.0003977,0.0000027\Quadrupole =0.0026994,-0.001576,-0.0011234,0.0019907,0.0000159,0.0000013\PG=C01 [ X(C4H12P1)]\\@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 1 minutes 31.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 03:45:29 2012.