Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3140. 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: EM64W-G09RevD.01 13-Apr-2013 05-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\3rdyearlab\Week 2\pcation_nbo.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,savenbo,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=1,73=1/1,7; 99/5=1,9=1/99; ------------ pcation_freq ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.32272 0.04336 -1.24409 H -0.93323 -0.27888 -2.2135 H -2.13569 -0.62458 -0.94705 H -1.71333 1.06022 -1.3374 C -0.66016 0.53747 1.60452 C 1.34342 1.11306 -0.50551 H 0.13031 0.51403 2.35945 H -1.04717 1.55693 1.52562 H -1.46993 -0.12776 1.91599 H 0.96647 2.13538 -0.59529 H 2.14407 1.09278 0.2387 H 1.74659 0.79607 -1.47105 C 0.63944 -1.6939 0.14509 H 1.43655 -1.72855 0.89255 H -0.16362 -2.37058 0.4492 H 1.03894 -2.02509 -0.8172 P 0.00001 0. -0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322715 0.043363 -1.244088 2 1 0 -0.933235 -0.278878 -2.213497 3 1 0 -2.135686 -0.624576 -0.947045 4 1 0 -1.713333 1.060221 -1.337398 5 6 0 -0.660160 0.537468 1.604524 6 6 0 1.343425 1.113064 -0.505509 7 1 0 0.130305 0.514028 2.359454 8 1 0 -1.047168 1.556927 1.525624 9 1 0 -1.469935 -0.127764 1.915994 10 1 0 0.966466 2.135383 -0.595287 11 1 0 2.144066 1.092781 0.238702 12 1 0 1.746587 0.796071 -1.471050 13 6 0 0.639443 -1.693896 0.145091 14 1 0 1.436552 -1.728555 0.892555 15 1 0 -0.163624 -2.370577 0.449204 16 1 0 1.038942 -2.025090 -0.817198 17 15 0 0.000007 0.000002 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093297 1.780252 0.000000 4 H 1.093293 1.780249 1.780252 0.000000 5 C 2.966094 3.913857 3.168285 3.168177 0.000000 6 C 2.966153 3.168265 3.913893 3.168375 2.966126 7 H 3.913862 4.761481 4.167022 4.167019 1.093300 8 H 3.168297 4.167035 3.472451 2.981172 1.093296 9 H 3.168135 4.166963 2.981114 3.472048 1.093290 10 H 3.168256 3.472192 4.167068 2.981279 3.168346 11 H 3.913888 4.167074 4.761470 4.167095 3.168205 12 H 3.168390 2.981306 4.167117 3.472561 3.913880 13 C 2.966134 3.168363 3.168209 3.913883 2.966125 14 H 3.913885 4.167134 4.166988 4.761484 3.168274 15 H 3.168255 3.472389 2.981118 4.167004 3.168287 16 H 3.168305 2.981340 3.472257 4.167106 3.913871 17 P 1.816371 2.418312 2.418296 2.418306 1.816376 6 7 8 9 10 6 C 0.000000 7 H 3.168362 0.000000 8 H 3.168193 1.780268 0.000000 9 H 3.913863 1.780259 1.780255 0.000000 10 H 1.093295 3.472529 2.981207 4.167064 0.000000 11 H 1.093292 2.981237 3.472114 4.167019 1.780253 12 H 1.093295 4.167094 4.167015 4.761465 1.780254 13 C 2.966124 3.168210 3.913870 3.168334 3.913883 14 H 3.168289 2.981149 4.167017 3.472409 4.167094 15 H 3.913877 3.472232 4.167087 2.981297 4.761485 16 H 3.168260 4.166996 4.761461 4.167091 4.167017 17 P 1.816372 2.418321 2.418295 2.418291 2.418316 11 12 13 14 15 11 H 0.000000 12 H 1.780247 0.000000 13 C 3.168315 3.168219 0.000000 14 H 2.981281 3.472245 1.093292 0.000000 15 H 4.167085 4.167006 1.093297 1.780257 0.000000 16 H 3.472368 2.981146 1.093292 1.780247 1.780253 17 P 2.418293 2.418310 1.816376 2.418314 2.418308 16 17 16 H 0.000000 17 P 2.418300 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 -1.322719 0.043255 -1.244088 2 1 0 -0.933212 -0.278953 -2.213497 3 1 0 -2.135636 -0.624749 -0.947045 4 1 0 -1.713419 1.060082 -1.337398 5 6 0 -0.660204 0.537415 1.604524 6 6 0 1.343335 1.113173 -0.505509 7 1 0 0.130264 0.514039 2.359454 8 1 0 -1.047294 1.556842 1.525624 9 1 0 -1.469925 -0.127884 1.915994 10 1 0 0.966293 2.135461 -0.595287 11 1 0 2.143978 1.092955 0.238702 12 1 0 1.746522 0.796213 -1.471050 13 6 0 0.639580 -1.693844 0.145091 14 1 0 1.436692 -1.728438 0.892555 15 1 0 -0.163431 -2.370590 0.449204 16 1 0 1.039107 -2.025005 -0.817198 17 15 0 0.000007 0.000002 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090863 3.3090438 3.3090055 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 262.6812593765 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827024066 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37612 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99276 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11004 -0.10154 -0.05098 Alpha virt. eigenvalues -- -0.04129 -0.04128 -0.03825 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19723 0.19723 0.24760 Alpha virt. eigenvalues -- 0.24761 0.29673 0.43578 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46737 0.46738 0.46739 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57690 0.57691 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71106 0.71621 0.71621 0.71622 0.74109 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09570 Alpha virt. eigenvalues -- 1.09571 1.09572 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23840 1.30724 1.30725 1.50577 1.50578 Alpha virt. eigenvalues -- 1.50579 1.75112 1.85231 1.85231 1.85231 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87433 1.88006 1.88006 Alpha virt. eigenvalues -- 1.88007 1.93272 1.93272 1.93272 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14681 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19109 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41965 2.47508 2.47509 2.47509 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65367 2.67388 Alpha virt. eigenvalues -- 2.67388 2.67388 2.95828 3.00654 3.00655 Alpha virt. eigenvalues -- 3.00655 3.22459 3.22459 3.22460 3.24334 Alpha virt. eigenvalues -- 3.24334 3.25158 3.25158 3.25158 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27344 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34284 -10.37612 -10.37612 -10.37611 -10.37611 1 1 C 1S 0.00000 0.91747 0.21694 0.19243 0.24508 2 2S 0.00007 0.04632 0.01100 0.00980 0.01260 3 2PX 0.00006 0.00029 0.00005 0.00008 0.00005 4 2PY 0.00000 -0.00002 0.00004 0.00002 -0.00002 5 2PZ 0.00006 0.00027 0.00008 0.00002 0.00006 6 3S 0.00069 -0.01468 -0.00379 -0.00369 -0.00550 7 3PX -0.00005 -0.00101 -0.00040 -0.00075 -0.00131 8 3PY 0.00000 0.00007 -0.00016 -0.00005 0.00011 9 3PZ -0.00005 -0.00095 -0.00049 -0.00046 -0.00130 10 4XX -0.00008 -0.00840 -0.00201 -0.00173 -0.00229 11 4YY 0.00002 -0.00823 -0.00194 -0.00171 -0.00216 12 4ZZ -0.00007 -0.00838 -0.00196 -0.00181 -0.00226 13 4XY 0.00000 0.00000 0.00004 0.00002 -0.00001 14 4XZ -0.00012 -0.00018 -0.00006 -0.00007 -0.00013 15 4YZ 0.00000 0.00000 0.00003 0.00001 -0.00001 16 2 H 1S -0.00007 -0.00011 0.00001 -0.00002 0.00003 17 2S -0.00033 0.00190 -0.00008 0.00063 -0.00009 18 3PX 0.00000 0.00012 0.00001 0.00006 0.00002 19 3PY -0.00001 -0.00007 0.00000 0.00001 -0.00004 20 3PZ -0.00004 -0.00015 -0.00010 0.00000 -0.00008 21 3 H 1S -0.00007 -0.00012 -0.00001 0.00003 0.00002 22 2S -0.00033 0.00196 0.00019 -0.00034 0.00023 23 3PX -0.00003 -0.00011 -0.00007 -0.00009 -0.00003 24 3PY -0.00002 -0.00014 -0.00001 -0.00006 -0.00005 25 3PZ 0.00000 0.00010 0.00003 -0.00002 0.00003 26 4 H 1S -0.00007 -0.00011 -0.00004 -0.00001 0.00004 27 2S -0.00033 0.00176 0.00091 0.00030 -0.00016 28 3PX -0.00002 -0.00005 0.00004 0.00002 -0.00005 29 3PY 0.00003 0.00021 0.00003 0.00005 0.00008 30 3PZ -0.00001 0.00001 0.00005 -0.00002 -0.00001 31 5 C 1S 0.00000 -0.14774 -0.49107 0.75136 0.39799 32 2S 0.00007 -0.00740 -0.02471 0.03799 0.02031 33 2PX 0.00003 0.00001 -0.00008 0.00013 0.00004 34 2PY -0.00003 0.00001 0.00010 -0.00007 -0.00006 35 2PZ -0.00008 0.00008 0.00019 -0.00028 -0.00013 36 3S 0.00069 0.00198 0.00729 -0.01243 -0.00790 37 3PX -0.00003 -0.00021 0.00006 -0.00063 -0.00067 38 3PY 0.00002 0.00010 -0.00020 0.00034 0.00066 39 3PZ 0.00006 0.00003 -0.00014 0.00134 0.00179 40 4XX 0.00000 0.00136 0.00444 -0.00676 -0.00358 41 4YY 0.00001 0.00134 0.00441 -0.00677 -0.00355 42 4ZZ -0.00014 0.00131 0.00453 -0.00696 -0.00374 43 4XY 0.00003 -0.00002 0.00000 0.00004 0.00003 44 4XZ 0.00008 -0.00004 -0.00005 0.00009 0.00011 45 4YZ -0.00006 0.00001 0.00001 -0.00011 -0.00007 46 6 C 1S 0.00000 -0.07535 -0.13294 -0.53669 0.82130 47 2S 0.00007 -0.00375 -0.00665 -0.02697 0.04166 48 2PX -0.00007 0.00006 0.00003 0.00018 -0.00024 49 2PY -0.00005 0.00001 0.00008 0.00014 -0.00020 50 2PZ 0.00002 0.00003 0.00001 -0.00009 0.00009 51 3S 0.00069 0.00085 0.00169 0.00772 -0.01452 52 3PX 0.00005 0.00005 0.00024 0.00000 0.00187 53 3PY 0.00004 0.00020 -0.00001 0.00004 0.00155 54 3PZ -0.00002 -0.00021 -0.00016 0.00008 -0.00068 55 4XX -0.00009 0.00064 0.00123 0.00489 -0.00755 56 4YY -0.00005 0.00070 0.00116 0.00488 -0.00748 57 4ZZ 0.00001 0.00070 0.00122 0.00483 -0.00737 58 4XY -0.00011 -0.00001 -0.00001 0.00006 -0.00021 59 4XZ 0.00005 -0.00002 -0.00003 -0.00001 0.00010 60 4YZ 0.00004 -0.00003 -0.00001 -0.00001 0.00008 61 7 H 1S -0.00007 0.00000 0.00008 -0.00008 0.00002 62 2S -0.00033 0.00014 -0.00125 0.00156 0.00017 63 3PX 0.00001 -0.00002 -0.00009 0.00015 0.00008 64 3PY 0.00000 -0.00002 0.00004 0.00000 -0.00001 65 3PZ 0.00004 -0.00008 -0.00004 0.00007 0.00010 66 8 H 1S -0.00007 0.00005 0.00006 -0.00009 0.00001 67 2S -0.00033 -0.00081 -0.00079 0.00165 0.00021 68 3PX -0.00002 0.00001 0.00006 -0.00002 -0.00006 69 3PY 0.00003 0.00001 -0.00012 0.00015 0.00011 70 3PZ 0.00001 0.00005 0.00000 -0.00007 -0.00001 71 9 H 1S -0.00007 0.00004 0.00010 -0.00006 -0.00001 72 2S -0.00033 -0.00061 -0.00151 0.00101 0.00060 73 3PX -0.00003 0.00002 0.00003 -0.00015 -0.00007 74 3PY -0.00001 0.00000 0.00009 -0.00012 -0.00007 75 3PZ 0.00002 0.00004 0.00003 0.00006 0.00000 76 10 H 1S -0.00007 0.00004 0.00001 0.00010 -0.00005 77 2S -0.00033 -0.00063 0.00007 -0.00145 0.00123 78 3PX 0.00000 0.00004 -0.00001 0.00007 -0.00010 79 3PY 0.00004 0.00004 -0.00007 -0.00008 0.00018 80 3PZ -0.00001 0.00001 0.00003 -0.00002 -0.00001 81 11 H 1S -0.00007 -0.00001 0.00003 0.00011 -0.00005 82 2S -0.00033 0.00032 -0.00039 -0.00154 0.00118 83 3PX 0.00003 -0.00007 -0.00003 -0.00003 0.00014 84 3PY 0.00001 -0.00004 0.00003 0.00003 -0.00002 85 3PZ 0.00001 -0.00001 0.00000 -0.00009 0.00015 86 12 H 1S -0.00007 0.00003 0.00006 0.00008 -0.00005 87 2S -0.00033 -0.00049 -0.00092 -0.00112 0.00130 88 3PX 0.00002 0.00004 0.00004 -0.00004 0.00005 89 3PY 0.00000 0.00000 0.00005 0.00004 -0.00008 90 3PZ -0.00003 0.00001 -0.00002 0.00011 -0.00018 91 13 C 1S 0.00000 -0.34149 0.82462 0.31032 0.30497 92 2S 0.00007 -0.01717 0.04164 0.01575 0.01562 93 2PX -0.00003 0.00008 -0.00012 -0.00001 -0.00006 94 2PY 0.00008 -0.00013 0.00034 0.00013 0.00009 95 2PZ -0.00001 0.00004 0.00000 -0.00004 -0.00001 96 3S 0.00069 0.00501 -0.01329 -0.00553 -0.00644 97 3PX 0.00003 -0.00014 0.00045 0.00021 0.00076 98 3PY -0.00007 0.00003 -0.00126 -0.00097 -0.00176 99 3PZ 0.00001 -0.00014 0.00001 0.00020 0.00015 100 4XX 0.00000 0.00307 -0.00743 -0.00281 -0.00272 101 4YY -0.00015 0.00316 -0.00764 -0.00289 -0.00292 102 4ZZ 0.00002 0.00307 -0.00740 -0.00277 -0.00270 103 4XY 0.00008 -0.00001 0.00011 0.00009 0.00007 104 4XZ -0.00001 -0.00001 -0.00002 0.00000 -0.00001 105 4YZ 0.00002 0.00002 0.00005 -0.00002 0.00002 106 14 H 1S -0.00007 0.00003 -0.00011 -0.00002 0.00003 107 2S -0.00033 -0.00032 0.00192 0.00050 -0.00006 108 3PX 0.00003 -0.00008 0.00010 0.00007 0.00008 109 3PY -0.00002 0.00003 0.00006 0.00002 -0.00002 110 3PZ 0.00002 -0.00007 0.00013 0.00003 0.00008 111 15 H 1S -0.00007 0.00007 -0.00010 0.00001 0.00001 112 2S -0.00033 -0.00107 0.00165 -0.00006 0.00038 113 3PX -0.00001 0.00007 -0.00016 -0.00006 -0.00007 114 3PY -0.00003 0.00000 -0.00008 -0.00011 -0.00003 115 3PZ 0.00001 0.00001 0.00007 0.00002 0.00002 116 16 H 1S -0.00007 0.00007 -0.00008 -0.00004 0.00002 117 2S -0.00033 -0.00113 0.00138 0.00092 0.00006 118 3PX 0.00002 0.00002 0.00008 0.00002 0.00003 119 3PY -0.00003 -0.00002 -0.00005 0.00005 -0.00004 120 3PZ -0.00002 0.00006 -0.00018 -0.00005 -0.00009 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0.00002 128 3PY 0.00246 -0.00100 0.00113 0.00002 0.00005 129 3PZ 0.00005 0.00000 0.00002 0.00008 0.00040 130 4S 0.00108 -0.00023 0.00007 0.00000 0.00000 131 4PX 0.00014 0.00015 -0.00004 -0.00001 0.00000 132 4PY 0.00079 -0.00026 0.00003 0.00000 0.00000 133 4PZ 0.00002 -0.00003 0.00000 -0.00004 0.00004 134 5XX -0.00006 0.00001 0.00001 0.00000 0.00000 135 5YY 0.00031 -0.00014 0.00007 -0.00001 0.00002 136 5ZZ -0.00005 0.00002 -0.00001 0.00000 0.00001 137 5XY 0.00005 -0.00001 -0.00001 0.00000 -0.00001 138 5XZ -0.00001 0.00000 0.00000 0.00000 -0.00002 139 5YZ 0.00002 0.00000 -0.00001 -0.00005 -0.00006 106 107 108 109 110 106 14 H 1S 0.20911 107 2S 0.08934 0.09545 108 3PX 0.00000 0.00000 0.00033 109 3PY 0.00000 0.00000 0.00000 0.00018 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00030 111 15 H 1S -0.00032 -0.00390 0.00007 0.00002 0.00000 112 2S -0.00390 -0.00885 0.00015 0.00010 -0.00004 113 3PX 0.00008 0.00019 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 115 3PZ 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128 3PY -0.00130 -0.01014 -0.00001 0.00023 0.00000 129 3PZ -0.00002 -0.00031 0.00000 0.00001 0.00000 130 4S -0.00215 -0.00431 -0.00001 -0.00001 0.00000 131 4PX 0.00055 0.00084 -0.00002 0.00001 0.00000 132 4PY -0.00086 -0.00196 -0.00001 0.00008 0.00000 133 4PZ 0.00032 0.00047 0.00000 0.00001 0.00003 134 5XX -0.00001 -0.00004 0.00000 0.00000 0.00000 135 5YY 0.00015 0.00041 0.00000 0.00002 0.00000 136 5ZZ 0.00000 -0.00006 0.00000 0.00000 0.00000 137 5XY 0.00003 0.00016 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00001 0.00000 0.00000 0.00000 139 5YZ 0.00003 0.00013 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.20911 117 2S 0.08934 0.09546 118 3PX 0.00000 0.00000 0.00019 119 3PY 0.00000 0.00000 0.00000 0.00022 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 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 0.00005 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00021 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00000 0.00003 -0.00001 127 3PX -0.00022 -0.00187 0.00000 0.00004 0.00000 128 3PY -0.00110 -0.00776 0.00003 0.00015 -0.00002 129 3PZ 0.00002 -0.00078 0.00000 0.00001 0.00000 130 4S -0.00215 -0.00431 -0.00001 0.00002 -0.00003 131 4PX 0.00031 0.00036 0.00001 0.00005 0.00000 132 4PY -0.00288 -0.00486 0.00002 0.00004 -0.00005 133 4PZ 0.00258 0.00385 0.00002 0.00004 -0.00001 134 5XX 0.00000 0.00002 0.00000 0.00000 0.00000 135 5YY -0.00002 -0.00070 0.00000 0.00001 0.00000 136 5ZZ 0.00001 0.00046 0.00000 0.00000 0.00000 137 5XY 0.00005 0.00010 0.00000 0.00001 0.00000 138 5XZ 0.00003 0.00018 0.00000 0.00000 0.00000 139 5YZ 0.00012 0.00055 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.14821 2.28869 123 2PX 0.00000 0.00000 2.04480 124 2PY 0.00000 0.00000 0.00000 2.04480 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.04480 126 3S -0.00004 -0.07692 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.04118 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.04118 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04118 130 4S 0.00143 -0.03921 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 0.91170 127 3PX 0.00000 0.51056 128 3PY 0.00000 0.00000 0.51056 129 3PZ 0.00000 0.00000 0.00000 0.51055 130 4S 0.19956 0.00000 0.00000 0.00000 0.08833 131 4PX 0.00000 0.05784 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.05784 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05784 0.00000 134 5XX -0.00854 0.00000 0.00000 0.00000 -0.00120 135 5YY -0.00854 0.00000 0.00000 0.00000 -0.00120 136 5ZZ -0.00854 0.00000 0.00000 0.00000 -0.00120 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04360 132 4PY 0.00000 0.04360 133 4PZ 0.00000 0.00000 0.04359 134 5XX 0.00000 0.00000 0.00000 0.00929 135 5YY 0.00000 0.00000 0.00000 -0.00126 0.01434 136 5ZZ 0.00000 0.00000 0.00000 -0.00086 -0.00254 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 0.01313 137 5XY 0.00000 0.01290 138 5XZ 0.00000 0.00000 0.01451 139 5YZ 0.00000 0.00000 0.00000 0.00778 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68070 3 2PX 0.69570 4 2PY 0.73834 5 2PZ 0.70064 6 3S 0.69084 7 3PX 0.32325 8 3PY 0.37217 9 3PZ 0.32887 10 4XX -0.00943 11 4YY -0.00830 12 4ZZ -0.00798 13 4XY 0.00539 14 4XZ 0.00660 15 4YZ 0.00225 16 2 H 1S 0.51537 17 2S 0.27858 18 3PX 0.00301 19 3PY 0.00271 20 3PZ 0.00710 21 3 H 1S 0.51537 22 2S 0.27858 23 3PX 0.00580 24 3PY 0.00429 25 3PZ 0.00273 26 4 H 1S 0.51537 27 2S 0.27857 28 3PX 0.00330 29 3PY 0.00703 30 3PZ 0.00250 31 5 C 1S 1.99197 32 2S 0.68069 33 2PX 0.72776 34 2PY 0.73134 35 2PZ 0.67558 36 3S 0.69087 37 3PX 0.36002 38 3PY 0.36412 39 3PZ 0.30015 40 4XX -0.01026 41 4YY -0.00821 42 4ZZ -0.00702 43 4XY 0.00585 44 4XZ 0.00623 45 4YZ 0.00193 46 6 C 1S 1.99197 47 2S 0.68070 48 2PX 0.69436 49 2PY 0.70816 50 2PZ 0.73216 51 3S 0.69082 52 3PX 0.32169 53 3PY 0.33752 54 3PZ 0.36502 55 4XX -0.00938 56 4YY -0.00770 57 4ZZ -0.00872 58 4XY 0.00554 59 4XZ 0.00642 60 4YZ 0.00237 61 7 H 1S 0.51537 62 2S 0.27858 63 3PX 0.00503 64 3PY 0.00227 65 3PZ 0.00552 66 8 H 1S 0.51537 67 2S 0.27858 68 3PX 0.00305 69 3PY 0.00723 70 3PZ 0.00254 71 9 H 1S 0.51537 72 2S 0.27858 73 3PX 0.00547 74 3PY 0.00422 75 3PZ 0.00314 76 10 H 1S 0.51537 77 2S 0.27860 78 3PX 0.00297 79 3PY 0.00754 80 3PZ 0.00232 81 11 H 1S 0.51537 82 2S 0.27860 83 3PX 0.00572 84 3PY 0.00238 85 3PZ 0.00472 86 12 H 1S 0.51537 87 2S 0.27859 88 3PX 0.00336 89 3PY 0.00275 90 3PZ 0.00671 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.72841 94 2PY 0.66839 95 2PZ 0.73788 96 3S 0.69084 97 3PX 0.36076 98 3PY 0.29189 99 3PZ 0.37163 100 4XX -0.01028 101 4YY -0.00618 102 4ZZ -0.00881 103 4XY 0.00512 104 4XZ 0.00695 105 4YZ 0.00171 106 14 H 1S 0.51537 107 2S 0.27858 108 3PX 0.00537 109 3PY 0.00261 110 3PZ 0.00485 111 15 H 1S 0.51537 112 2S 0.27858 113 3PX 0.00512 114 3PY 0.00502 115 3PZ 0.00268 116 16 H 1S 0.51537 117 2S 0.27858 118 3PX 0.00310 119 3PY 0.00325 120 3PZ 0.00648 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21060 127 3PX 0.79625 128 3PY 0.79625 129 3PZ 0.79624 130 4S 0.14940 131 4PX 0.13209 132 4PY 0.13208 133 4PZ 0.13207 134 5XX 0.00753 135 5YY 0.01941 136 5ZZ 0.01656 137 5XY 0.04793 138 5XZ 0.05362 139 5YZ 0.02986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135708 0.377514 0.377511 0.377511 -0.032268 -0.032256 2 H 0.377514 0.484057 -0.016360 -0.016360 0.001668 -0.001796 3 H 0.377511 -0.016360 0.484050 -0.016359 -0.001795 0.001668 4 H 0.377511 -0.016360 -0.016359 0.484049 -0.001796 -0.001796 5 C -0.032268 0.001668 -0.001795 -0.001796 5.135779 -0.032271 6 C -0.032256 -0.001796 0.001668 -0.001796 -0.032271 5.135686 7 H 0.001668 -0.000029 0.000006 0.000006 0.377514 -0.001794 8 H -0.001795 0.000006 -0.000137 0.000785 0.377507 -0.001794 9 H -0.001796 0.000006 0.000785 -0.000137 0.377517 0.001668 10 H -0.001797 -0.000137 0.000006 0.000785 -0.001794 0.377519 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001796 0.377517 12 H -0.001795 0.000785 0.000006 -0.000137 0.001668 0.377511 13 C -0.032263 -0.001794 -0.001797 0.001668 -0.032268 -0.032271 14 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 -0.001795 15 H -0.001796 -0.000137 0.000785 0.000006 -0.001794 0.001668 16 H -0.001794 0.000785 -0.000137 0.000006 0.001668 -0.001795 17 P 0.345310 -0.021442 -0.021430 -0.021438 0.345280 0.345275 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.001796 -0.001797 0.001668 -0.001795 2 H -0.000029 0.000006 0.000006 -0.000137 0.000006 0.000785 3 H 0.000006 -0.000137 0.000785 0.000006 -0.000029 0.000006 4 H 0.000006 0.000785 -0.000137 0.000785 0.000006 -0.000137 5 C 0.377514 0.377507 0.377517 -0.001794 -0.001796 0.001668 6 C -0.001794 -0.001794 0.001668 0.377519 0.377517 0.377511 7 H 0.484052 -0.016361 -0.016357 -0.000137 0.000785 0.000006 8 H -0.016361 0.484058 -0.016358 0.000785 -0.000137 0.000006 9 H -0.016357 -0.016358 0.484041 0.000006 0.000006 -0.000029 10 H -0.000137 0.000785 0.000006 0.484065 -0.016361 -0.016363 11 H 0.000785 -0.000137 0.000006 -0.016361 0.484062 -0.016363 12 H 0.000006 0.000006 -0.000029 -0.016363 -0.016363 0.484082 13 C -0.001795 0.001668 -0.001796 0.001668 -0.001796 -0.001795 14 H 0.000785 0.000006 -0.000137 0.000006 0.000785 -0.000137 15 H -0.000137 0.000006 0.000785 -0.000029 0.000006 0.000006 16 H 0.000006 -0.000029 0.000006 0.000006 -0.000137 0.000785 17 P -0.021440 -0.021435 -0.021429 -0.021432 -0.021427 -0.021445 13 14 15 16 17 1 C -0.032263 0.001668 -0.001796 -0.001794 0.345310 2 H -0.001794 0.000006 -0.000137 0.000785 -0.021442 3 H -0.001797 0.000006 0.000785 -0.000137 -0.021430 4 H 0.001668 -0.000029 0.000006 0.000006 -0.021438 5 C -0.032268 -0.001795 -0.001794 0.001668 0.345280 6 C -0.032271 -0.001795 0.001668 -0.001795 0.345275 7 H -0.001795 0.000785 -0.000137 0.000006 -0.021440 8 H 0.001668 0.000006 0.000006 -0.000029 -0.021435 9 H -0.001796 -0.000137 0.000785 0.000006 -0.021429 10 H 0.001668 0.000006 -0.000029 0.000006 -0.021432 11 H -0.001796 0.000785 0.000006 -0.000137 -0.021427 12 H -0.001795 -0.000137 0.000006 0.000785 -0.021445 13 C 5.135723 0.377510 0.377511 0.377518 0.345301 14 H 0.377510 0.484050 -0.016360 -0.016359 -0.021429 15 H 0.377511 -0.016360 0.484059 -0.016359 -0.021436 16 H 0.377518 -0.016359 -0.016359 0.484055 -0.021445 17 P 0.345301 -0.021429 -0.021436 -0.021445 13.150733 Mulliken charges: 1 1 C -0.510999 2 H 0.193225 3 H 0.193223 4 H 0.193231 5 C -0.511025 6 C -0.510945 7 H 0.193223 8 H 0.193222 9 H 0.193221 10 H 0.193205 11 H 0.193206 12 H 0.193211 13 C -0.510995 14 H 0.193223 15 H 0.193219 16 H 0.193224 17 P 0.725330 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068680 5 C 0.068641 6 C 0.068677 13 C 0.068671 17 P 0.725330 Electronic spatial extent (au): = 603.1045 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2636 YY= -31.2639 ZZ= -31.2642 XY= 0.0000 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= 0.0000 ZZ= -0.0003 XY= 0.0000 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0353 YYY= -1.4303 ZZZ= 0.8945 XYY= 1.4223 XXY= 0.6990 XXZ= -1.0026 XZZ= -1.4580 YZZ= 0.7306 YYZ= 0.1079 XYZ= -0.6069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.3640 YYYY= -234.5912 ZZZZ= -236.4478 XXXY= 4.8918 XXXZ= 3.0072 YYYX= -3.3201 YYYZ= -2.8206 ZZZX= -0.8583 ZZZY= 4.8602 XXYY= -77.5732 XXZZ= -75.7119 YYZZ= -83.4796 XXYZ= -2.0400 YYXZ= -2.1468 ZZXY= -1.5721 N-N= 2.626812593765D+02 E-N=-1.693579658566D+03 KE= 4.978542553085D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342841 106.043707 2 O -10.376119 15.881666 3 O -10.376117 15.881677 4 O -10.376114 15.881746 5 O -10.376110 15.882282 6 O -6.808259 15.682454 7 O -4.969802 14.704869 8 O -4.969801 14.704869 9 O -4.969801 14.704868 10 O -0.992755 1.499408 11 O -0.890859 1.374177 12 O -0.890857 1.374180 13 O -0.890855 1.374182 14 O -0.733001 1.627663 15 O -0.633755 1.029727 16 O -0.633754 1.029735 17 O -0.633752 1.029745 18 O -0.602267 0.965642 19 O -0.602266 0.965646 20 O -0.578764 1.048141 21 O -0.578763 1.048140 22 O -0.578763 1.048142 23 O -0.539286 1.381480 24 O -0.539284 1.381494 25 O -0.539283 1.381488 26 V -0.110046 1.504124 27 V -0.110037 1.504147 28 V -0.110036 1.504167 29 V -0.101537 0.893006 30 V -0.050977 2.726514 31 V -0.041289 0.829326 32 V -0.041280 0.829347 33 V -0.038245 0.862962 34 V -0.038242 0.862964 35 V -0.038236 0.862981 36 V 0.006377 1.143569 37 V 0.006378 1.143592 38 V 0.006379 1.143587 39 V 0.025567 1.012209 40 V 0.025569 1.012218 41 V 0.025571 1.012222 42 V 0.197215 1.952117 43 V 0.197226 1.952093 44 V 0.197232 1.952038 45 V 0.247601 1.735085 46 V 0.247609 1.735056 47 V 0.296735 1.650471 48 V 0.435785 1.925050 49 V 0.435788 1.925066 50 V 0.435792 1.925127 51 V 0.467373 1.878502 52 V 0.467379 1.878504 53 V 0.467386 1.878496 54 V 0.474040 1.859495 55 V 0.569658 1.890949 56 V 0.569665 1.890945 57 V 0.576894 1.779489 58 V 0.576905 1.779495 59 V 0.576912 1.779491 60 V 0.685464 2.264874 61 V 0.685469 2.264944 62 V 0.685473 2.264974 63 V 0.697365 2.477511 64 V 0.697367 2.477512 65 V 0.697372 2.477509 66 V 0.711062 2.552093 67 V 0.716210 2.657974 68 V 0.716212 2.657917 69 V 0.716217 2.657875 70 V 0.741094 2.422208 71 V 0.741099 2.422218 72 V 0.816154 2.752765 73 V 0.816155 2.752771 74 V 0.816160 2.752758 75 V 1.095696 2.254685 76 V 1.095708 2.254686 77 V 1.095716 2.254699 78 V 1.228251 2.454553 79 V 1.228253 2.454555 80 V 1.228254 2.454556 81 V 1.238399 2.314765 82 V 1.307243 2.554043 83 V 1.307246 2.554048 84 V 1.505770 2.729326 85 V 1.505779 2.729344 86 V 1.505787 2.729359 87 V 1.751116 3.728112 88 V 1.852310 2.841546 89 V 1.852313 2.841547 90 V 1.852315 2.841548 91 V 1.853293 2.835616 92 V 1.874327 3.113401 93 V 1.874332 3.113402 94 V 1.880062 3.197170 95 V 1.880063 3.197174 96 V 1.880071 3.197185 97 V 1.932720 3.277242 98 V 1.932722 3.277241 99 V 1.932724 3.277242 100 V 1.965389 3.591683 101 V 1.965391 3.591690 102 V 1.965394 3.591689 103 V 2.146814 3.208603 104 V 2.146817 3.208607 105 V 2.146819 3.208609 106 V 2.191086 3.327952 107 V 2.191087 3.327956 108 V 2.191091 3.327960 109 V 2.194092 3.379247 110 V 2.194096 3.379251 111 V 2.419654 3.507175 112 V 2.475080 3.540456 113 V 2.475090 3.540468 114 V 2.475095 3.540472 115 V 2.611355 3.783949 116 V 2.611358 3.783951 117 V 2.653661 3.780596 118 V 2.653666 3.780602 119 V 2.653667 3.780603 120 V 2.673876 3.825385 121 V 2.673879 3.825389 122 V 2.673880 3.825390 123 V 2.958278 5.191219 124 V 3.006544 4.925784 125 V 3.006547 4.925787 126 V 3.006548 4.925792 127 V 3.224589 5.073274 128 V 3.224591 5.073270 129 V 3.224597 5.073278 130 V 3.243338 5.076143 131 V 3.243343 5.076150 132 V 3.251575 5.055260 133 V 3.251577 5.055262 134 V 3.251581 5.055268 135 V 3.349731 10.516722 136 V 4.262497 9.986735 137 V 4.273430 10.005158 138 V 4.273437 10.005168 139 V 4.273442 10.005158 Total kinetic energy from orbitals= 4.978542553085D+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: pcation_freq Storage needed: 58986 in NPA, 78009 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25526 2 C 1 S Val( 2S) 1.20598 -0.52900 3 C 1 S Ryd( 3S) 0.00142 1.00831 4 C 1 S Ryd( 4S) 0.00001 4.10825 5 C 1 px Val( 2p) 1.26102 -0.32572 6 C 1 px Ryd( 3p) 0.00181 0.48211 7 C 1 py Val( 2p) 1.31747 -0.30244 8 C 1 py Ryd( 3p) 0.00087 0.50327 9 C 1 pz Val( 2p) 1.26754 -0.32303 10 C 1 pz Ryd( 3p) 0.00170 0.48457 11 C 1 dxy Ryd( 3d) 0.00050 2.17096 12 C 1 dxz Ryd( 3d) 0.00121 2.06456 13 C 1 dyz Ryd( 3d) 0.00028 1.89930 14 C 1 dx2y2 Ryd( 3d) 0.00061 1.99252 15 C 1 dz2 Ryd( 3d) 0.00041 2.10007 16 H 2 S Val( 1S) 0.70113 -0.07623 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00010 2.21026 19 H 2 py Ryd( 2p) 0.00007 2.20079 20 H 2 pz Ryd( 2p) 0.00031 2.68481 21 H 3 S Val( 1S) 0.70113 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00025 2.51952 24 H 3 py Ryd( 2p) 0.00015 2.40024 25 H 3 pz Ryd( 2p) 0.00009 2.17608 26 H 4 S Val( 1S) 0.70113 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00012 2.21893 29 H 4 py Ryd( 2p) 0.00029 2.74337 30 H 4 pz Ryd( 2p) 0.00008 2.13356 31 C 5 S Cor( 1S) 1.99942 -10.25526 32 C 5 S Val( 2S) 1.20598 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00830 34 C 5 S Ryd( 4S) 0.00001 4.10824 35 C 5 px Val( 2p) 1.30345 -0.30822 36 C 5 px Ryd( 3p) 0.00111 0.49801 37 C 5 py Val( 2p) 1.30820 -0.30626 38 C 5 py Ryd( 3p) 0.00103 0.49979 39 C 5 pz Val( 2p) 1.23437 -0.33670 40 C 5 pz Ryd( 3p) 0.00225 0.47214 41 C 5 dxy Ryd( 3d) 0.00065 2.18946 42 C 5 dxz Ryd( 3d) 0.00077 2.16249 43 C 5 dyz Ryd( 3d) 0.00036 1.82411 44 C 5 dx2y2 Ryd( 3d) 0.00050 2.06174 45 C 5 dz2 Ryd( 3d) 0.00074 1.98962 46 C 6 S Cor( 1S) 1.99942 -10.25526 47 C 6 S Val( 2S) 1.20598 -0.52900 48 C 6 S Ryd( 3S) 0.00142 1.00832 49 C 6 S Ryd( 4S) 0.00001 4.10826 50 C 6 px Val( 2p) 1.25924 -0.32644 51 C 6 px Ryd( 3p) 0.00184 0.48146 52 C 6 py Val( 2p) 1.27750 -0.31891 53 C 6 py Ryd( 3p) 0.00154 0.48831 54 C 6 pz Val( 2p) 1.30927 -0.30581 55 C 6 pz Ryd( 3p) 0.00101 0.50022 56 C 6 dxy Ryd( 3d) 0.00102 2.01081 57 C 6 dxz Ryd( 3d) 0.00068 2.22416 58 C 6 dyz Ryd( 3d) 0.00038 1.88284 59 C 6 dx2y2 Ryd( 3d) 0.00026 1.99937 60 C 6 dz2 Ryd( 3d) 0.00067 2.11025 61 H 7 S Val( 1S) 0.70113 -0.07624 62 H 7 S Ryd( 2S) 0.00056 0.49629 63 H 7 px Ryd( 2p) 0.00019 2.49685 64 H 7 py Ryd( 2p) 0.00005 2.13822 65 H 7 pz Ryd( 2p) 0.00024 2.46076 66 H 8 S Val( 1S) 0.70113 -0.07624 67 H 8 S Ryd( 2S) 0.00056 0.49630 68 H 8 px Ryd( 2p) 0.00009 2.22613 69 H 8 py Ryd( 2p) 0.00030 2.74804 70 H 8 pz Ryd( 2p) 0.00009 2.12168 71 H 9 S Val( 1S) 0.70113 -0.07624 72 H 9 S Ryd( 2S) 0.00056 0.49629 73 H 9 px Ryd( 2p) 0.00022 2.52315 74 H 9 py Ryd( 2p) 0.00015 2.39317 75 H 9 pz Ryd( 2p) 0.00012 2.17954 76 H 10 S Val( 1S) 0.70113 -0.07624 77 H 10 S Ryd( 2S) 0.00056 0.49629 78 H 10 px Ryd( 2p) 0.00010 2.20430 79 H 10 py Ryd( 2p) 0.00033 2.74821 80 H 10 pz Ryd( 2p) 0.00006 2.14334 81 H 11 S Val( 1S) 0.70113 -0.07624 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00024 2.50754 84 H 11 py Ryd( 2p) 0.00007 2.13019 85 H 11 pz Ryd( 2p) 0.00017 2.45814 86 H 12 S Val( 1S) 0.70114 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49630 88 H 12 px Ryd( 2p) 0.00012 2.22445 89 H 12 py Ryd( 2p) 0.00008 2.18591 90 H 12 pz Ryd( 2p) 0.00028 2.68551 91 C 13 S Cor( 1S) 1.99942 -10.25526 92 C 13 S Val( 2S) 1.20598 -0.52900 93 C 13 S Ryd( 3S) 0.00142 1.00831 94 C 13 S Ryd( 4S) 0.00001 4.10824 95 C 13 px Val( 2p) 1.30432 -0.30786 96 C 13 px Ryd( 3p) 0.00109 0.49835 97 C 13 py Val( 2p) 1.22486 -0.34063 98 C 13 py Ryd( 3p) 0.00241 0.46858 99 C 13 pz Val( 2p) 1.31685 -0.30269 100 C 13 pz Ryd( 3p) 0.00088 0.50304 101 C 13 dxy Ryd( 3d) 0.00068 2.06574 102 C 13 dxz Ryd( 3d) 0.00072 2.29076 103 C 13 dyz Ryd( 3d) 0.00015 1.86255 104 C 13 dx2y2 Ryd( 3d) 0.00066 1.91153 105 C 13 dz2 Ryd( 3d) 0.00079 2.09684 106 H 14 S Val( 1S) 0.70113 -0.07624 107 H 14 S Ryd( 2S) 0.00056 0.49629 108 H 14 px Ryd( 2p) 0.00021 2.51136 109 H 14 py Ryd( 2p) 0.00009 2.11776 110 H 14 pz Ryd( 2p) 0.00018 2.46673 111 H 15 S Val( 1S) 0.70113 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00019 2.50880 114 H 15 py Ryd( 2p) 0.00022 2.39257 115 H 15 pz Ryd( 2p) 0.00007 2.19447 116 H 16 S Val( 1S) 0.70113 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00010 2.23206 119 H 16 py Ryd( 2p) 0.00013 2.18495 120 H 16 pz Ryd( 2p) 0.00026 2.67885 121 P 17 S Cor( 1S) 2.00000 -76.49160 122 P 17 S Cor( 2S) 1.99865 -7.46653 123 P 17 S Val( 3S) 1.03684 -0.56882 124 P 17 S Ryd( 4S) 0.00204 0.50113 125 P 17 S Ryd( 5S) 0.00000 3.25257 126 P 17 px Cor( 2p) 1.99983 -4.96018 127 P 17 px Val( 3p) 0.75041 -0.24741 128 P 17 px Ryd( 4p) 0.00056 0.22891 129 P 17 py Cor( 2p) 1.99983 -4.96018 130 P 17 py Val( 3p) 0.75041 -0.24741 131 P 17 py Ryd( 4p) 0.00056 0.22891 132 P 17 pz Cor( 2p) 1.99983 -4.96018 133 P 17 pz Val( 3p) 0.75042 -0.24742 134 P 17 pz Ryd( 4p) 0.00056 0.22891 135 P 17 dxy Ryd( 3d) 0.00949 0.81739 136 P 17 dxz Ryd( 3d) 0.01057 0.85310 137 P 17 dyz Ryd( 3d) 0.00607 0.70404 138 P 17 dx2y2 Ryd( 3d) 0.00783 0.76216 139 P 17 dz2 Ryd( 3d) 0.00900 0.80097 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 -1.06026 1.99942 5.05201 0.00882 7.06026 H 2 0.29783 0.00000 0.70113 0.00104 0.70217 H 3 0.29783 0.00000 0.70113 0.00104 0.70217 H 4 0.29783 0.00000 0.70113 0.00104 0.70217 C 5 -1.06025 1.99942 5.05200 0.00883 7.06025 C 6 -1.06024 1.99942 5.05199 0.00882 7.06024 H 7 0.29782 0.00000 0.70113 0.00104 0.70218 H 8 0.29782 0.00000 0.70113 0.00104 0.70218 H 9 0.29782 0.00000 0.70113 0.00104 0.70218 H 10 0.29782 0.00000 0.70113 0.00104 0.70218 H 11 0.29782 0.00000 0.70113 0.00104 0.70218 H 12 0.29782 0.00000 0.70114 0.00104 0.70218 C 13 -1.06025 1.99942 5.05200 0.00883 7.06025 H 14 0.29783 0.00000 0.70113 0.00104 0.70217 H 15 0.29782 0.00000 0.70113 0.00104 0.70218 H 16 0.29783 0.00000 0.70113 0.00104 0.70217 P 17 1.66710 9.99814 3.28809 0.04667 13.33290 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09451 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90549 ( 99.8110% of 50) Natural Rydberg Basis 0.09451 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) 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 49.72319 0.27681 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72739 ( 99.148% of 32) ================== ============================ Total Lewis 49.72319 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27681 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3138 -0.0173 -0.2560 0.0012 -0.7657 -0.0134 -0.0062 -0.0140 0.0092 0.0040 0.0098 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0050 0.0060 0.0206 2. (1.98385) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.6411 0.0147 0.5307 -0.0020 -0.2401 0.0162 -0.0152 0.0086 0.0103 -0.0004 0.0045 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0177 -0.0126 0.0034 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.3058 -0.0157 0.8074 -0.0017 -0.0699 -0.0153 -0.0082 0.0010 0.0018 -0.0159 -0.0103 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0097 -0.0193 0.0040 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.6292 -0.0115 -0.0206 0.0004 0.5918 -0.0108 -0.0009 0.0251 -0.0008 0.0133 0.0059 ( 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 -0.6271 0.0009 0.0000 0.0205 0.0000 0.0000 -0.5898 0.0008 -0.0028 0.0798 -0.0026 0.0424 0.0188 5. (1.98385) BD ( 1) C 5 - H 7 ( 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 0.6300 -0.0099 -0.0204 0.0068 0.5941 0.0184 -0.0029 0.0160 -0.0009 0.0129 -0.0001 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0138 -0.0005 -0.0171 6. (1.98385) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.3052 -0.0074 0.8078 0.0045 -0.0680 0.0202 -0.0105 0.0019 -0.0080 -0.0140 -0.0075 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0085 -0.0203 -0.0013 7. (1.98385) BD ( 1) C 5 - H 9 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.6408 0.0065 0.5302 -0.0081 -0.2420 -0.0193 -0.0180 0.0040 0.0023 -0.0002 0.0092 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0165 -0.0117 0.0087 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3141 -0.0058 -0.2556 0.0047 -0.7632 0.0140 -0.0054 -0.0162 0.0131 0.0011 0.0195 ( 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 -0.3130 0.0005 0.0000 0.2548 -0.0004 0.0000 0.7607 -0.0011 -0.0172 -0.0513 0.0418 0.0036 0.0619 9. (1.98385) BD ( 1) C 6 - H 10 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.3040 0.0176 0.8081 0.0117 -0.0696 -0.0061 -0.0151 0.0000 -0.0014 -0.0085 -0.0113 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0048 -0.0213 0.0026 10. (1.98385) BD ( 1) C 6 - H 11 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.6313 0.0150 -0.0198 0.0139 0.5927 -0.0079 -0.0020 0.0172 -0.0047 0.0069 0.0079 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0176 -0.0016 -0.0132 11. (1.98385) BD ( 1) C 6 - H 12 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3157 0.0159 -0.2555 0.0146 -0.7651 -0.0042 -0.0025 -0.0082 0.0135 -0.0022 0.0131 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0040 0.0192 12. (1.98031) BD ( 1) C 6 - P 17 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.6390 -0.0117 0.5295 -0.0097 -0.2404 0.0044 -0.0228 0.0104 0.0086 -0.0043 0.0111 ( 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 -0.6368 0.0009 0.0000 -0.5277 0.0007 0.0000 0.2397 -0.0004 -0.0725 0.0329 0.0273 -0.0137 0.0354 13. (1.98385) 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 0.6309 0.0063 -0.0218 -0.0211 0.5931 0.0002 0.0031 0.0182 0.0039 0.0074 0.0043 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0162 0.0037 -0.0144 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 0.6399 -0.0097 0.5317 0.0197 -0.2410 -0.0012 -0.0135 0.0086 0.0049 -0.0083 0.0091 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0141 -0.0158 0.0060 15. (1.98385) BD ( 1) C 13 - H 16 ( 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 0.3151 0.0071 -0.2573 -0.0204 -0.7647 0.0039 -0.0024 -0.0108 0.0042 0.0004 0.0170 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0087 0.0093 0.0180 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.3042 0.0056 0.8057 -0.0148 -0.0690 0.0013 -0.0165 0.0014 -0.0037 -0.0188 -0.0142 ( 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 0.3032 -0.0004 0.0000 -0.8030 0.0011 0.0000 0.0688 -0.0001 -0.0525 0.0045 -0.0119 -0.0596 -0.0453 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0134 -0.4360 0.0004 0.0149 -0.0126 -0.4124 -0.0047 0.1438 -0.0047 0.0766 0.0335 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0005 0.0000 -0.0001 -0.0176 -0.0071 -0.9573 -0.0001 -0.0152 -0.2345 0.0444 -0.1283 -0.0846 -0.0498 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0014 0.0001 -0.0049 -0.6568 0.0000 0.0010 0.0051 0.6968 -0.0659 -0.0172 0.0681 -0.0821 0.2589 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0207 0.5476 0.0007 -0.0179 -0.0195 0.5150 -0.0134 0.3861 -0.0126 0.2050 0.0911 30. (0.00003) RY*( 5) C 1 s( 28.37%)p 0.21( 5.98%)d 2.31( 65.66%) 31. (0.00001) RY*( 6) C 1 s( 0.01%)p 1.00( 6.09%)d15.41( 93.90%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 7.19%)d12.90( 92.80%) 33. (0.00001) RY*( 8) C 1 s( 0.01%)p99.99( 2.11%)d99.99( 97.88%) 34. (0.00000) RY*( 9) C 1 s( 0.02%)p65.06( 1.32%)d99.99( 98.66%) 35. (0.00000) RY*(10) C 1 s( 87.16%)p 0.02( 1.31%)d 0.13( 11.53%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1891 -0.0229 0.1056 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.89( 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 0.1241 -0.0416 0.1741 41. (0.00005) RY*( 2) H 3 s( 1.18%)p83.67( 98.82%) 42. (0.00006) RY*( 3) H 3 s( 3.39%)p28.52( 96.61%) 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 0.1469 0.0495 0.1530 45. (0.00006) RY*( 2) H 4 s( 2.43%)p40.23( 97.57%) 46. (0.00006) RY*( 3) H 4 s( 2.14%)p45.66( 97.86%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0067 -0.2194 0.0054 0.1772 0.0163 0.5300 -0.0311 -0.0923 0.0755 0.0064 0.1118 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0006 0.0000 0.0022 0.3006 0.0066 0.8922 -0.0013 -0.1747 0.1671 -0.1064 -0.1517 0.1340 0.0530 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0009 0.0001 0.0062 0.8396 -0.0015 -0.2019 0.0031 0.4138 -0.0552 -0.2119 -0.0075 -0.0353 -0.1837 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 -0.0103 0.2732 0.0084 -0.2225 0.0251 -0.6643 -0.0832 -0.2486 0.2023 0.0173 0.2997 52. (0.00002) RY*( 5) C 5 s( 8.84%)p 0.81( 7.13%)d 9.50( 84.03%) 53. (0.00002) RY*( 6) C 5 s( 14.12%)p 0.46( 6.49%)d 5.62( 79.39%) 54. (0.00001) RY*( 7) C 5 s( 5.36%)p 0.65( 3.49%)d16.99( 91.15%) 55. (0.00000) RY*( 8) C 5 s( 86.83%)p 0.02( 1.31%)d 0.14( 11.86%) 56. (0.00000) RY*( 9) C 5 s( 0.21%)p 9.53( 1.99%)d99.99( 97.80%) 57. (0.00000) RY*(10) C 5 s( 0.20%)p17.76( 3.59%)d99.99( 96.20%) 58. (0.00114) RY*( 1) C 6 s( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0136 0.4432 0.0113 0.3677 -0.0051 -0.1696 0.1309 -0.0587 -0.0490 0.0249 -0.0642 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0003 0.0000 0.0045 0.6129 -0.0055 -0.7357 0.0001 0.0080 -0.0178 0.0161 -0.0733 -0.2606 -0.0957 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0001 0.0022 0.0001 0.0015 0.2010 0.0013 0.1775 0.0068 0.9192 -0.0591 -0.2436 -0.0499 -0.0433 0.1258 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0210 -0.5561 0.0174 -0.4608 -0.0079 0.2092 0.3509 -0.1594 -0.1321 0.0663 -0.1715 62. (0.00003) RY*( 5) C 6 s( 28.37%)p 0.21( 5.98%)d 2.31( 65.66%) 63. (0.00001) RY*( 6) C 6 s( 0.01%)p 1.00( 7.32%)d12.67( 92.68%) 64. (0.00001) RY*( 7) C 6 s( 1.91%)p 3.68( 7.04%)d47.62( 91.05%) 65. (0.00000) RY*( 8) C 6 s( 1.13%)p 0.68( 0.77%)d87.19( 98.11%) 66. (0.00000) RY*( 9) C 6 s( 84.07%)p 0.02( 1.49%)d 0.17( 14.43%) 67. (0.00000) RY*(10) C 6 s( 0.08%)p16.76( 1.40%)d99.99( 98.52%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1267 -0.0696 -0.1631 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.88( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0629 -0.0132 -0.2082 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.88( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0401 -0.1043 -0.1871 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.88( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1911 -0.0862 0.0594 81. (0.00007) RY*( 2) H 10 s( 4.57%)p20.88( 95.43%) 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 -0.1274 -0.1425 0.1045 85. (0.00006) RY*( 2) H 11 s( 1.98%)p49.58( 98.02%) 86. (0.00006) RY*( 3) H 11 s( 2.59%)p37.57( 97.41%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1489 -0.1586 0.0120 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.89( 95.43%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0065 0.2115 -0.0172 -0.5598 0.0015 0.0479 -0.0947 0.0081 -0.0215 -0.1075 -0.0817 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0001 0.0000 -0.0066 -0.8958 -0.0025 -0.3384 0.0000 -0.0010 -0.2179 0.0996 0.0444 0.1361 0.0717 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0280 0.0005 0.0712 0.0071 0.9545 -0.0483 -0.1713 0.2187 -0.0444 0.0399 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 0.0100 -0.2648 -0.0265 0.7012 0.0023 -0.0601 -0.2542 0.0218 -0.0577 -0.2886 -0.2192 96. (0.00002) RY*( 5) C 13 s( 6.51%)p 1.12( 7.32%)d13.24( 86.17%) 97. (0.00003) RY*( 6) C 13 s( 21.86%)p 0.29( 6.37%)d 3.28( 71.77%) 98. (0.00000) RY*( 7) C 13 s( 0.01%)p99.99( 3.41%)d99.99( 96.58%) 99. (0.00001) RY*( 8) C 13 s( 0.27%)p18.15( 4.87%)d99.99( 94.86%) 100. (0.00000) RY*( 9) C 13 s( 81.61%)p 0.02( 1.33%)d 0.21( 17.06%) 101. (0.00000) RY*(10) C 13 s( 5.31%)p 0.13( 0.69%)d17.70( 94.00%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0382 0.2134 0.0220 103. (0.00007) RY*( 2) H 14 s( 4.57%)p20.89( 95.43%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1247 0.1786 -0.0020 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.88( 95.43%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0596 0.1973 -0.0705 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.88( 95.43%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.40( 97.40%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0085 0.0098 0.0000 -0.0665 -0.0763 0.0000 0.0821 0.0943 0.6495 0.4124 -0.2236 0.5740 -0.0502 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.39( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0652 0.0749 0.0000 0.0681 0.0782 0.0000 0.0484 0.0556 -0.5308 0.8318 -0.0147 -0.0021 0.0085 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.36( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0831 0.0955 0.0000 -0.0466 -0.0536 0.0000 -0.0464 -0.0534 -0.0938 -0.0596 0.4196 0.3823 0.7996 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 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 -0.1896 -0.1029 0.6193 0.4787 -0.5838 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 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 -0.4823 -0.3173 -0.6198 0.5315 -0.0091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0002 0.0000 -0.0001 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0008 0.0000 -0.0116 0.9926 -0.0371 -0.0892 0.0447 -0.0338 0.0473 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 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0427 -0.0612 -0.0372 -0.0423 -0.0772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 -0.0008 0.0868 -0.0371 0.0065 0.0651 0.0388 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 -0.3138 0.0173 0.2560 -0.0012 0.7657 0.0134 0.0062 0.0140 -0.0092 -0.0040 -0.0098 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0050 -0.0060 -0.0206 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 -0.6411 -0.0147 -0.5307 0.0020 0.2401 -0.0162 0.0152 -0.0086 -0.0103 0.0004 -0.0045 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0177 0.0126 -0.0034 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 0.3058 0.0157 -0.8074 0.0017 0.0699 0.0153 0.0082 -0.0010 -0.0018 0.0159 0.0103 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0097 0.0193 -0.0040 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.6292 0.0115 0.0206 -0.0004 -0.5918 0.0108 0.0009 -0.0251 0.0008 -0.0133 -0.0059 ( 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 0.6271 -0.0009 0.0000 -0.0205 0.0000 0.0000 0.5898 -0.0008 0.0028 -0.0798 0.0026 -0.0424 -0.0188 128. (0.00439) BD*( 1) C 5 - H 7 ( 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 -0.6300 0.0099 0.0204 -0.0068 -0.5941 -0.0184 0.0029 -0.0160 0.0009 -0.0129 0.0001 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0138 0.0005 0.0171 129. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.3052 0.0074 -0.8078 -0.0045 0.0680 -0.0202 0.0105 -0.0019 0.0080 0.0140 0.0075 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0085 0.0203 0.0013 130. (0.00439) BD*( 1) C 5 - H 9 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.6408 -0.0065 -0.5302 0.0081 0.2420 0.0193 0.0180 -0.0040 -0.0023 0.0002 -0.0092 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0165 0.0117 -0.0087 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.3141 0.0058 0.2556 -0.0047 0.7632 -0.0140 0.0054 0.0162 -0.0131 -0.0011 -0.0195 ( 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 0.3130 -0.0005 0.0000 -0.2548 0.0004 0.0000 -0.7607 0.0011 0.0172 0.0513 -0.0418 -0.0036 -0.0619 132. (0.00439) BD*( 1) C 6 - H 10 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.3040 -0.0176 -0.8081 -0.0117 0.0696 0.0061 0.0151 0.0000 0.0014 0.0085 0.0113 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0048 0.0213 -0.0026 133. (0.00439) BD*( 1) C 6 - H 11 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.6313 -0.0150 0.0198 -0.0139 -0.5927 0.0079 0.0020 -0.0172 0.0047 -0.0069 -0.0079 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0176 0.0016 0.0132 134. (0.00439) BD*( 1) C 6 - H 12 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3157 -0.0159 0.2555 -0.0146 0.7651 0.0042 0.0025 0.0082 -0.0135 0.0022 -0.0131 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0040 -0.0192 135. (0.04345) BD*( 1) C 6 - P 17 ( 40.43%) 0.6358* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.6390 0.0117 -0.5295 0.0097 0.2404 -0.0044 0.0228 -0.0104 -0.0086 0.0043 -0.0111 ( 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 0.6368 -0.0009 0.0000 0.5277 -0.0007 0.0000 -0.2397 0.0004 0.0725 -0.0329 -0.0273 0.0137 -0.0354 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 -0.6309 -0.0063 0.0218 0.0211 -0.5931 -0.0002 -0.0031 -0.0182 -0.0039 -0.0074 -0.0043 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0162 -0.0037 0.0144 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 -0.6399 0.0097 -0.5317 -0.0197 0.2410 0.0012 0.0135 -0.0086 -0.0049 0.0083 -0.0091 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0141 0.0158 -0.0060 138. (0.00439) BD*( 1) C 13 - H 16 ( 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 -0.3151 -0.0071 0.2573 0.0204 0.7647 -0.0039 0.0024 0.0108 -0.0042 -0.0004 -0.0170 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0087 -0.0093 -0.0180 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.3042 -0.0056 -0.8057 0.0148 0.0690 -0.0013 0.0165 -0.0014 0.0037 0.0188 0.0142 ( 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 -0.3032 0.0004 0.0000 0.8030 -0.0011 0.0000 -0.0688 0.0001 0.0525 -0.0045 0.0119 0.0596 0.0453 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 2 152.5 320.4 153.4 319.3 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 74.2 219.4 75.1 218.9 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 94.9 111.0 95.6 111.8 1.0 -- -- -- 5. BD ( 1) C 5 - H 7 46.3 358.3 45.4 358.7 1.0 -- -- -- 6. BD ( 1) C 5 - H 8 94.1 110.8 93.1 111.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 9 73.4 219.4 72.6 218.9 1.0 -- -- -- 9. BD ( 1) C 6 - H 10 94.7 110.2 95.0 109.3 1.0 -- -- -- 10. BD ( 1) C 6 - H 11 47.1 358.6 47.9 359.5 1.0 -- -- -- 11. BD ( 1) C 6 - H 12 152.0 321.8 152.0 324.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 46.9 357.5 47.1 356.2 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 73.8 220.1 73.9 221.2 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 151.7 320.3 150.8 319.2 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 6 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /128. 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 6 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 6 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /136. BD*( 1) C 13 - H 14 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 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 9 /135. BD*( 1) C 6 - 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 /134. BD*( 1) C 6 - H 12 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 6 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /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 6 - H 10 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 10. BD ( 1) C 6 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 6 - H 12 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 12. BD ( 1) C 6 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 12. BD ( 1) C 6 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 6 - P 17 /130. BD*( 1) C 5 - H 9 1.20 1.06 0.032 12. BD ( 1) C 6 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 6 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 12. BD ( 1) C 6 - 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 /135. BD*( 1) C 6 - 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 /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 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /129. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /132. BD*( 1) C 6 - H 10 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 6 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /120. RY*( 7) P 17 0.57 10.49 0.069 17. CR ( 1) C 1 /121. RY*( 8) P 17 0.64 10.49 0.073 18. CR ( 1) C 5 / 68. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 72. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 / 76. RY*( 1) H 9 0.56 10.82 0.069 18. CR ( 1) C 5 /120. RY*( 7) P 17 0.95 10.49 0.089 19. CR ( 1) C 6 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 6 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 6 / 88. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 6 /121. RY*( 8) P 17 0.66 10.49 0.074 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 1.05 10.49 0.094 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 6 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 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 1.98385 -0.69147 131(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69147 135(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69147 139(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78615 135(g),131(g),139(g),128(v) 133(v),136(v) 5. BD ( 1) C 5 - H 7 1.98385 -0.69147 127(v) 6. BD ( 1) C 5 - H 8 1.98385 -0.69147 139(v) 7. BD ( 1) C 5 - H 9 1.98385 -0.69147 135(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78614 139(g),127(g),135(g),124(v) 134(v),138(v) 9. BD ( 1) C 6 - H 10 1.98385 -0.69147 139(v) 10. BD ( 1) C 6 - H 11 1.98385 -0.69147 127(v) 11. BD ( 1) C 6 - H 12 1.98385 -0.69147 131(v) 12. BD ( 1) C 6 - P 17 1.98031 -0.78614 127(g),139(g),131(g),125(v) 137(v),130(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69147 127(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69147 135(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69147 131(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78614 135(g),131(g),127(g),126(v) 129(v),132(v) 17. CR ( 1) C 1 1.99942 -10.25525 121(v),120(v),36(v),40(v) 44(v) 18. CR ( 1) C 5 1.99942 -10.25525 120(v),68(v),72(v),76(v) 19. CR ( 1) C 6 1.99942 -10.25524 121(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25525 122(v),102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49160 22. CR ( 2) P 17 1.99865 -7.46628 131(g),135(g),139(g),127(g) 23. CR ( 3) P 17 1.99983 -4.96018 24. CR ( 4) P 17 1.99983 -4.96018 25. CR ( 5) P 17 1.99983 -4.96018 26. RY*( 1) C 1 0.00114 0.96568 27. RY*( 2) C 1 0.00094 0.65367 28. RY*( 3) C 1 0.00094 0.65368 29. RY*( 4) C 1 0.00016 0.83840 30. RY*( 5) C 1 0.00003 2.13139 31. RY*( 6) C 1 0.00001 2.04665 32. RY*( 7) C 1 0.00001 1.97045 33. RY*( 8) C 1 0.00001 1.87979 34. RY*( 9) C 1 0.00000 1.97443 35. RY*( 10) C 1 0.00000 3.68954 36. RY*( 1) H 2 0.00059 0.56855 37. RY*( 2) H 2 0.00007 2.06280 38. RY*( 3) H 2 0.00005 2.14040 39. RY*( 4) H 2 0.00000 2.81566 40. RY*( 1) H 3 0.00059 0.56857 41. RY*( 2) H 3 0.00005 2.12034 42. RY*( 3) H 3 0.00006 2.08285 43. RY*( 4) H 3 0.00000 2.81565 44. RY*( 1) H 4 0.00059 0.56856 45. RY*( 2) H 4 0.00006 2.09919 46. RY*( 3) H 4 0.00006 2.10401 47. RY*( 4) H 4 0.00000 2.81565 48. RY*( 1) C 5 0.00114 0.96564 49. RY*( 2) C 5 0.00094 0.65357 50. RY*( 3) C 5 0.00094 0.65361 51. RY*( 4) C 5 0.00016 0.83841 52. RY*( 5) C 5 0.00002 1.95781 53. RY*( 6) C 5 0.00002 1.97522 54. RY*( 7) C 5 0.00001 1.82603 55. RY*( 8) C 5 0.00000 3.68339 56. RY*( 9) C 5 0.00000 2.07225 57. RY*( 10) C 5 0.00000 2.17767 58. RY*( 1) C 6 0.00114 0.96570 59. RY*( 2) C 6 0.00094 0.65361 60. RY*( 3) C 6 0.00094 0.65362 61. RY*( 4) C 6 0.00016 0.83839 62. RY*( 5) C 6 0.00003 2.13142 63. RY*( 6) C 6 0.00001 1.89747 64. RY*( 7) C 6 0.00001 2.10462 65. RY*( 8) C 6 0.00000 1.88554 66. RY*( 9) C 6 0.00000 3.62249 67. RY*( 10) C 6 0.00000 2.05087 68. RY*( 1) H 7 0.00059 0.56859 69. RY*( 2) H 7 0.00007 2.06278 70. RY*( 3) H 7 0.00005 2.14039 71. RY*( 4) H 7 0.00000 2.81563 72. RY*( 1) H 8 0.00059 0.56859 73. RY*( 2) H 8 0.00007 2.06278 74. RY*( 3) H 8 0.00005 2.14040 75. RY*( 4) H 8 0.00000 2.81564 76. RY*( 1) H 9 0.00059 0.56861 77. RY*( 2) H 9 0.00007 2.06276 78. RY*( 3) H 9 0.00005 2.14040 79. RY*( 4) H 9 0.00000 2.81564 80. RY*( 1) H 10 0.00059 0.56859 81. RY*( 2) H 10 0.00007 2.06277 82. RY*( 3) H 10 0.00005 2.14040 83. RY*( 4) H 10 0.00000 2.81565 84. RY*( 1) H 11 0.00059 0.56858 85. RY*( 2) H 11 0.00006 2.10681 86. RY*( 3) H 11 0.00006 2.09637 87. RY*( 4) H 11 0.00000 2.81566 88. RY*( 1) H 12 0.00059 0.56859 89. RY*( 2) H 12 0.00007 2.06280 90. RY*( 3) H 12 0.00005 2.14040 91. RY*( 4) H 12 0.00000 2.81564 92. RY*( 1) C 13 0.00114 0.96567 93. RY*( 2) C 13 0.00094 0.65363 94. RY*( 3) C 13 0.00094 0.65363 95. RY*( 4) C 13 0.00016 0.83839 96. RY*( 5) C 13 0.00002 1.93603 97. RY*( 6) C 13 0.00003 2.07325 98. RY*( 7) C 13 0.00000 2.14659 99. RY*( 8) C 13 0.00001 1.78906 100. RY*( 9) C 13 0.00000 3.58919 101. RY*( 10) C 13 0.00000 2.15822 102. RY*( 1) H 14 0.00059 0.56857 103. RY*( 2) H 14 0.00007 2.06279 104. RY*( 3) H 14 0.00005 2.14040 105. RY*( 4) H 14 0.00000 2.81565 106. RY*( 1) H 15 0.00059 0.56859 107. RY*( 2) H 15 0.00007 2.06278 108. RY*( 3) H 15 0.00005 2.14040 109. RY*( 4) H 15 0.00000 2.81564 110. RY*( 1) H 16 0.00059 0.56858 111. RY*( 2) H 16 0.00007 2.06279 112. RY*( 3) H 16 0.00005 2.14040 113. RY*( 4) H 16 0.00000 2.81565 114. RY*( 1) P 17 0.00546 0.85502 115. RY*( 2) P 17 0.00546 0.85502 116. RY*( 3) P 17 0.00546 0.85501 117. RY*( 4) P 17 0.00448 0.65131 118. RY*( 5) P 17 0.00448 0.65131 119. RY*( 6) P 17 0.00204 0.50086 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 0.22990 123. RY*( 10) P 17 0.00000 3.25257 124. BD*( 1) C 1 - H 2 0.00439 0.27761 125. BD*( 1) C 1 - H 3 0.00439 0.27760 126. BD*( 1) C 1 - H 4 0.00439 0.27761 127. BD*( 1) C 1 - P 17 0.04345 0.03230 128. BD*( 1) C 5 - H 7 0.00439 0.27760 129. BD*( 1) C 5 - H 8 0.00439 0.27760 130. BD*( 1) C 5 - H 9 0.00439 0.27761 131. BD*( 1) C 5 - P 17 0.04345 0.03230 132. BD*( 1) C 6 - H 10 0.00439 0.27761 133. BD*( 1) C 6 - H 11 0.00439 0.27760 134. BD*( 1) C 6 - H 12 0.00439 0.27761 135. BD*( 1) C 6 - P 17 0.04345 0.03230 136. BD*( 1) C 13 - H 14 0.00439 0.27761 137. BD*( 1) C 13 - H 15 0.00439 0.27760 138. BD*( 1) C 13 - H 16 0.00439 0.27761 139. BD*( 1) C 13 - P 17 0.04345 0.03230 ------------------------------- Total Lewis 49.72319 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Sorting of NBOs: 21 17 20 18 19 22 24 25 23 4 Sorting of NBOs: 16 12 8 7 13 3 2 10 1 15 Sorting of NBOs: 14 5 6 9 11 139 131 127 135 122 Sorting of NBOs: 121 120 128 125 137 129 133 132 136 126 Sorting of NBOs: 134 130 138 124 119 36 44 40 102 84 Sorting of NBOs: 110 88 106 68 80 72 76 117 118 49 Sorting of NBOs: 50 59 60 94 93 27 28 61 95 29 Sorting of NBOs: 51 116 115 114 48 92 26 58 99 54 Sorting of NBOs: 33 65 63 96 52 32 34 53 31 67 Sorting of NBOs: 77 81 69 107 73 111 103 89 37 56 Sorting of NBOs: 97 42 86 45 46 64 85 41 30 62 Sorting of NBOs: 70 108 74 104 82 78 38 112 90 98 Sorting of NBOs: 101 57 71 75 109 91 79 105 113 83 Sorting of NBOs: 47 43 39 87 123 100 66 55 35 Reordering of NBOs for storage: 21 17 20 18 19 22 24 25 23 4 Reordering of NBOs for storage: 16 12 8 7 13 3 2 10 1 15 Reordering of NBOs for storage: 14 5 6 9 11 139 131 127 135 128 Reordering of NBOs for storage: 125 137 129 133 132 136 126 134 130 138 Reordering of NBOs for storage: 124 122 121 120 119 36 44 40 102 84 Reordering of NBOs for storage: 110 88 106 68 80 72 76 117 118 49 Reordering of NBOs for storage: 50 59 60 94 93 27 28 61 95 29 Reordering of NBOs for storage: 51 116 115 114 48 92 26 58 99 54 Reordering of NBOs for storage: 33 65 63 96 52 32 34 53 31 67 Reordering of NBOs for storage: 77 81 69 107 73 111 103 89 37 56 Reordering of NBOs for storage: 97 42 86 45 46 64 85 41 30 62 Reordering of NBOs for storage: 70 108 74 104 82 78 38 112 90 98 Reordering of NBOs for storage: 101 57 71 75 109 91 79 105 113 83 Reordering of NBOs for storage: 47 43 39 87 123 100 66 55 35 Labels of output orbitals: CR CR CR CR CR CR CR CR CR BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 1|1| IMPERIAL COLLEGE-CHWS-270|SP|RB3LYP|6-31G(d,p)|C4H12P1(1+)|ML4111 |05-Mar-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,savenbo,full) geom=connect ivity||pcation_freq||1,1|C,0,-1.32271531,0.04336283,-1.24408838|H,0,-0 .93323458,-0.27887751,-2.21349678|H,0,-2.13568628,-0.6245757,-0.947045 35|H,0,-1.71333256,1.06022121,-1.3373981|C,0,-0.66015993,0.53746838,1. 60452398|C,0,1.3434249,1.11306419,-0.50550876|H,0,0.13030543,0.5140282 1,2.35945417|H,0,-1.04716787,1.556927,1.52562364|H,0,-1.46993497,-0.12 776443,1.91599423|H,0,0.96646632,2.13538301,-0.59528747|H,0,2.14406626 ,1.09278095,0.23870213|H,0,1.7465866,0.79607111,-1.47104979|C,0,0.6394 4271,-1.69389564,0.14509062|H,0,1.43655203,-1.72855465,0.89255489|H,0, -0.16362391,-2.37057703,0.44920432|H,0,1.03894244,-2.0250897,-0.817197 64|P,0,0.00000712,0.00000193,-0.00001087||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-500.8270241|RMSD=3.120e-009|Dipole=-0.0000228,-0.000032,0.0 00031|Quadrupole=0.0002186,0.0000085,-0.000227,0.0000003,0.0001752,0.0 000421|PG=C01 [X(C4H12P1)]||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 19:57:02 2014.