Entering Link 1 = C:\G03W\l1.exe PID= 4388. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 08-Feb-2011 ****************************************** %NoSave %chk=\\icfs16.cc.ic.ac.uk\rks08\mod2\mini\cnnbo.chk ------------------------------------------------ # b3lyp/lanl2dz pop=(nbo,full) geom=connectivity ------------------------------------------------ 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Pt -0.05203 0.73639 -0.19945 P 2.06308 -0.27142 0.10169 P -1.64013 -1.02645 -0.0186 Cl 2.99411 -1.11809 -1.75211 Cl 2.38681 -1.945 1.56566 Cl -1.17458 -3.05724 -0.8557 Cl 3.67352 1.15314 0.76045 Cl -2.34563 -1.54661 2.03517 Cl -3.58807 -0.60725 -1.05176 C -1.09728 2.61643 -0.61004 H -1.58518 2.53575 -1.58057 C 0.32092 2.84257 -0.55542 H 0.87107 2.94262 -1.48849 H 0.76993 3.3053 0.31985 C -1.97316 3.01296 0.46668 N -2.70419 3.35312 1.332 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 -0.052032 0.736392 -0.199453 2 15 0 2.063077 -0.271419 0.101689 3 15 0 -1.640133 -1.026446 -0.018603 4 17 0 2.994111 -1.118087 -1.752108 5 17 0 2.386814 -1.944998 1.565657 6 17 0 -1.174576 -3.057236 -0.855702 7 17 0 3.673517 1.153136 0.760446 8 17 0 -2.345625 -1.546614 2.035171 9 17 0 -3.588067 -0.607254 -1.051762 10 6 0 -1.097282 2.616431 -0.610043 11 1 0 -1.585178 2.535747 -1.580571 12 6 0 0.320921 2.842570 -0.555418 13 1 0 0.871067 2.942624 -1.488490 14 1 0 0.769926 3.305295 0.319848 15 6 0 -1.973161 3.012962 0.466680 16 7 0 -2.704188 3.353118 1.331996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 P 2.362214 0.000000 3 P 2.379573 3.781309 0.000000 4 Cl 3.889578 2.240588 4.948702 0.000000 5 Cl 4.031555 2.246970 4.423790 3.472774 0.000000 6 Cl 4.010284 4.377188 2.245348 4.684207 4.447870 7 Cl 3.869728 2.248741 5.795893 3.454414 3.449986 8 Cl 3.932713 4.980073 2.232998 6.560480 4.772330 9 Cl 3.877545 5.777427 2.244457 6.639014 6.658802 10 C 2.189904 4.339828 3.730287 5.656009 6.138341 11 H 2.737828 4.901015 3.889985 5.860872 6.764063 12 C 2.168361 3.628199 4.370719 4.925933 5.629181 13 H 2.716834 3.778840 4.921403 4.589791 5.959375 14 H 2.746735 3.809556 4.968593 5.367151 5.633111 15 C 3.052416 5.216473 4.082061 6.830987 6.693168 16 N 4.028216 6.113734 4.704988 7.872356 7.351390 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.621418 0.000000 8 Cl 3.465614 6.718902 0.000000 9 Cl 3.444676 7.688542 3.457631 0.000000 10 C 5.679509 5.174939 5.087874 4.097715 0.000000 11 H 5.654687 5.919953 5.506137 3.764261 1.089255 12 C 6.093800 3.978138 5.752091 5.237159 1.437158 13 H 6.370510 4.014188 6.551073 5.716314 2.180016 14 H 6.756094 3.640983 6.015813 6.015102 2.196747 15 C 6.263684 5.952329 4.836179 4.244944 1.443514 16 N 6.943945 6.770651 4.962902 4.706176 2.626094 11 12 13 14 15 11 H 0.000000 12 C 2.185931 0.000000 13 H 2.491419 1.087794 0.000000 14 H 3.122549 1.087111 1.847118 0.000000 15 C 2.137639 2.517247 3.452140 2.762525 0.000000 16 N 3.225419 3.601982 4.572318 3.618867 1.182742 16 16 N 0.000000 Stoichiometry C3H3Cl6NP2Pt Framework group C1[X(C3H3Cl6NP2Pt)] Deg. of freedom 42 Full point group C1 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 78 0 -0.052032 0.736392 -0.199453 2 15 0 2.063077 -0.271419 0.101689 3 15 0 -1.640133 -1.026446 -0.018603 4 17 0 2.994111 -1.118087 -1.752108 5 17 0 2.386814 -1.944998 1.565657 6 17 0 -1.174576 -3.057236 -0.855702 7 17 0 3.673517 1.153136 0.760446 8 17 0 -2.345625 -1.546614 2.035171 9 17 0 -3.588067 -0.607254 -1.051762 10 6 0 -1.097282 2.616431 -0.610043 11 1 0 -1.585178 2.535747 -1.580571 12 6 0 0.320921 2.842570 -0.555418 13 1 0 0.871067 2.942624 -1.488490 14 1 0 0.769926 3.305295 0.319848 15 6 0 -1.973161 3.012962 0.466680 16 7 0 -2.704188 3.353118 1.331996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2923140 0.1996933 0.1523246 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 252 primitive gaussians, 130 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 633.8944315885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 9604 LenC2= 2177 LenP2D= 7470. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 78. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.90D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 78. 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) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=1.00D-02. No special actions if energy rises. Defaulting to unpruned grid for atomic number 78. EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 4 forward-backward iterations SCF Done: E(RB+HF-LYP) = -392.721132727 A.U. after 13 cycles Convg = 0.8822D-04 -V/T = 2.5961 S**2 = 0.0000 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.38743 -10.30162 -10.27747 -10.27276 -3.99137 Alpha occ. eigenvalues -- -2.22096 -2.21602 -2.18617 -0.95548 -0.90103 Alpha occ. eigenvalues -- -0.89974 -0.86125 -0.84861 -0.84820 -0.84749 Alpha occ. eigenvalues -- -0.84695 -0.70316 -0.67806 -0.67039 -0.57638 Alpha occ. eigenvalues -- -0.53103 -0.48854 -0.47261 -0.47044 -0.46678 Alpha occ. eigenvalues -- -0.46611 -0.46125 -0.45681 -0.42967 -0.38860 Alpha occ. eigenvalues -- -0.38320 -0.37523 -0.37471 -0.37361 -0.37237 Alpha occ. eigenvalues -- -0.37026 -0.36908 -0.36101 -0.35848 -0.35734 Alpha occ. eigenvalues -- -0.35549 -0.35397 -0.35077 -0.34922 -0.33628 Alpha occ. eigenvalues -- -0.33486 -0.32119 -0.31023 -0.30313 Alpha virt. eigenvalues -- -0.17989 -0.16502 -0.14237 -0.12849 -0.11886 Alpha virt. eigenvalues -- -0.11588 -0.06677 -0.01696 -0.00722 0.01318 Alpha virt. eigenvalues -- 0.01757 0.02923 0.04819 0.08502 0.13412 Alpha virt. eigenvalues -- 0.15043 0.17123 0.17970 0.20221 0.20721 Alpha virt. eigenvalues -- 0.21088 0.25189 0.25755 0.28986 0.31417 Alpha virt. eigenvalues -- 0.32698 0.33498 0.35870 0.36776 0.37268 Alpha virt. eigenvalues -- 0.38426 0.40402 0.45293 0.46090 0.47119 Alpha virt. eigenvalues -- 0.49150 0.50298 0.50888 0.52482 0.53848 Alpha virt. eigenvalues -- 0.57362 0.62919 0.64319 0.65083 0.65364 Alpha virt. eigenvalues -- 0.66043 0.66864 0.67000 0.67369 0.68684 Alpha virt. eigenvalues -- 0.70394 0.71565 0.71823 0.72020 0.72714 Alpha virt. eigenvalues -- 0.73429 0.74685 0.78766 0.78904 0.80029 Alpha virt. eigenvalues -- 0.80584 0.82671 0.85182 0.98158 1.04110 Alpha virt. eigenvalues -- 1.11312 1.19003 1.28853 1.40651 1.48713 Alpha virt. eigenvalues -- 4.29280 5.91258 6.09782 6.31854 6.42087 Alpha virt. eigenvalues -- 6.84746 7.17452 14.72870 14.81082 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.38743 -10.30162 -10.27747 -10.27276 -3.99137 1 1 Pt 1S 0.00027 0.00057 -0.00043 0.00047 0.99403 2 2S 0.00021 0.00053 -0.00027 0.00045 -0.01485 3 3S 0.00007 0.00249 0.00275 0.00281 -0.02102 4 4PX -0.00004 -0.00027 0.00000 0.00012 0.00079 5 4PY 0.00005 0.00036 -0.00001 0.00042 -0.00376 6 4PZ 0.00001 -0.00006 -0.00007 -0.00008 0.00075 7 5PX -0.00036 -0.00221 -0.00119 0.00129 -0.00015 8 5PY 0.00047 0.00261 0.00192 0.00329 0.00188 9 5PZ 0.00005 -0.00059 -0.00067 -0.00069 -0.00016 10 6PX 0.00050 0.00065 -0.00004 -0.00097 0.00145 11 6PY -0.00030 -0.00015 0.00049 -0.00054 -0.00231 12 6PZ -0.00016 0.00031 -0.00018 0.00023 -0.00055 13 7D 0 0.00000 -0.00001 0.00007 0.00001 -0.00728 14 7D+1 -0.00002 0.00000 0.00000 0.00000 0.00072 15 7D-1 0.00002 -0.00001 0.00001 -0.00002 -0.00220 16 7D+2 -0.00001 -0.00011 0.00004 -0.00013 -0.00081 17 7D-2 -0.00002 -0.00006 0.00014 -0.00001 -0.00051 18 8D 0 -0.00004 -0.00063 -0.00026 -0.00065 0.00801 19 8D+1 -0.00001 0.00037 0.00026 -0.00014 -0.00110 20 8D-1 -0.00001 -0.00031 -0.00028 -0.00035 0.00225 21 8D+2 0.00001 0.00006 -0.00025 -0.00061 0.00108 22 8D-2 -0.00013 -0.00152 -0.00089 0.00094 0.00042 23 2 P 1S 0.00001 -0.00004 -0.00004 0.00000 0.00017 24 2S -0.00004 -0.00015 0.00005 0.00009 0.00696 25 3PX 0.00004 0.00015 0.00006 0.00002 -0.00138 26 3PY -0.00003 -0.00012 -0.00004 0.00000 0.00083 27 3PZ 0.00000 0.00009 -0.00004 0.00001 -0.00024 28 4PX -0.00014 -0.00023 -0.00015 -0.00028 -0.00349 29 4PY 0.00011 0.00041 0.00021 -0.00043 0.00039 30 4PZ -0.00002 -0.00029 0.00006 0.00006 -0.00032 31 3 P 1S -0.00001 0.00003 0.00004 -0.00001 0.00013 32 2S 0.00013 0.00027 0.00016 -0.00017 0.00747 33 3PX 0.00000 0.00000 0.00001 -0.00011 0.00087 34 3PY -0.00001 0.00008 0.00011 -0.00015 0.00129 35 3PZ 0.00001 0.00002 -0.00003 0.00002 -0.00025 36 4PX 0.00009 0.00052 0.00028 0.00031 0.00330 37 4PY 0.00008 -0.00027 -0.00026 0.00041 0.00210 38 4PZ -0.00003 -0.00004 0.00012 -0.00006 0.00024 39 4 Cl 1S 0.00008 0.00005 0.00001 -0.00002 -0.00004 40 2S -0.00017 -0.00015 0.00004 0.00007 -0.00020 41 3PX -0.00002 0.00000 -0.00002 -0.00004 0.00008 42 3PY 0.00001 0.00002 0.00004 -0.00003 -0.00015 43 3PZ -0.00002 -0.00001 -0.00002 0.00001 -0.00001 44 4PX 0.00004 0.00002 0.00003 0.00011 0.00004 45 4PY -0.00002 -0.00009 -0.00010 0.00009 0.00032 46 4PZ 0.00005 0.00004 0.00008 -0.00003 -0.00009 47 5 Cl 1S 0.00004 0.00003 -0.00004 0.00006 -0.00005 48 2S -0.00008 0.00003 0.00014 -0.00022 -0.00029 49 3PX -0.00001 -0.00003 -0.00001 -0.00005 0.00011 50 3PY 0.00000 -0.00001 0.00001 -0.00001 -0.00013 51 3PZ 0.00000 0.00003 0.00001 -0.00002 -0.00001 52 4PX 0.00003 0.00006 0.00001 0.00015 -0.00004 53 4PY 0.00002 0.00009 -0.00001 -0.00003 0.00013 54 4PZ -0.00001 -0.00014 -0.00005 0.00012 0.00021 55 6 Cl 1S 0.00003 0.00005 0.00001 0.00007 -0.00007 56 2S -0.00007 -0.00024 -0.00008 -0.00012 -0.00014 57 3PX 0.00003 0.00003 0.00000 0.00002 0.00000 58 3PY 0.00000 0.00001 0.00002 0.00001 -0.00017 59 3PZ -0.00001 0.00003 0.00001 -0.00001 0.00000 60 4PX -0.00007 -0.00008 0.00001 -0.00009 -0.00016 61 4PY -0.00002 -0.00013 -0.00011 0.00001 0.00014 62 4PZ 0.00002 -0.00012 -0.00006 0.00005 -0.00010 63 7 Cl 1S 0.00004 0.00003 -0.00003 -0.00003 -0.00027 64 2S -0.00011 -0.00017 -0.00001 0.00024 0.00084 65 3PX 0.00000 0.00002 0.00003 -0.00006 0.00030 66 3PY 0.00000 -0.00001 -0.00001 0.00002 -0.00005 67 3PZ 0.00000 0.00002 0.00001 0.00002 0.00009 68 4PX 0.00001 -0.00001 -0.00001 0.00010 -0.00072 69 4PY -0.00002 -0.00001 0.00001 -0.00010 0.00005 70 4PZ 0.00001 -0.00002 -0.00002 -0.00007 -0.00025 71 8 Cl 1S -0.00003 0.00001 0.00002 0.00012 -0.00017 72 2S 0.00009 -0.00003 -0.00006 -0.00026 0.00033 73 3PX 0.00001 0.00005 0.00001 0.00001 0.00000 74 3PY -0.00001 -0.00001 0.00003 0.00005 -0.00018 75 3PZ 0.00000 0.00002 -0.00001 0.00002 0.00001 76 4PX -0.00002 -0.00015 -0.00005 -0.00004 -0.00019 77 4PY 0.00002 0.00004 -0.00005 -0.00013 0.00036 78 4PZ -0.00001 -0.00004 0.00006 -0.00009 0.00009 79 9 Cl 1S -0.00004 0.00000 0.00004 0.00006 -0.00031 80 2S 0.00012 0.00015 -0.00002 -0.00021 0.00116 81 3PX 0.00000 0.00006 0.00002 -0.00002 -0.00017 82 3PY -0.00001 0.00004 0.00004 -0.00002 -0.00014 83 3PZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00011 84 4PX 0.00000 -0.00008 -0.00003 0.00004 0.00051 85 4PY 0.00003 -0.00010 -0.00012 -0.00002 0.00028 86 4PZ 0.00002 0.00008 0.00004 0.00004 0.00034 87 10 C 1S 0.00002 0.99772 -0.00746 -0.00691 -0.00024 88 2S -0.00007 0.01692 -0.00042 -0.00049 0.00014 89 3S 0.00032 -0.02215 0.00408 0.00373 0.00858 90 4PX 0.00016 -0.00006 0.00007 -0.00017 0.00134 91 4PY -0.00009 -0.00016 -0.00001 -0.00004 -0.00184 92 4PZ -0.00016 0.00040 -0.00017 -0.00010 0.00082 93 5PX -0.00061 -0.00107 -0.00560 0.00479 -0.01313 94 5PY 0.00013 0.00140 0.00326 0.00057 0.00020 95 5PZ -0.00064 -0.00230 0.00613 -0.00014 -0.01306 96 11 H 1S 0.00004 0.00012 -0.00024 -0.00022 -0.00003 97 2S -0.00013 0.00200 0.00187 0.00083 -0.00976 98 12 C 1S -0.00001 0.00685 -0.00200 0.99770 -0.00029 99 2S -0.00012 -0.00036 -0.00069 0.01649 -0.00027 100 3S 0.00095 0.00537 0.00240 -0.01987 0.01209 101 4PX -0.00006 -0.00007 0.00010 -0.00031 -0.00075 102 4PY -0.00001 0.00003 0.00001 -0.00038 -0.00186 103 4PZ 0.00006 0.00000 -0.00005 0.00000 0.00064 104 5PX -0.00033 -0.00230 -0.00184 0.00229 0.00046 105 5PY 0.00017 -0.00028 -0.00081 0.00274 -0.00066 106 5PZ 0.00050 0.00018 -0.00199 0.00039 0.00611 107 13 H 1S -0.00001 -0.00021 -0.00008 -0.00010 -0.00088 108 2S 0.00016 -0.00011 -0.00010 0.00272 0.00426 109 14 H 1S -0.00001 -0.00018 -0.00026 -0.00002 -0.00067 110 2S -0.00025 -0.00028 0.00150 0.00184 -0.00099 111 15 C 1S 0.00013 0.00743 0.99755 0.00188 -0.00006 112 2S -0.00058 -0.00029 0.01617 -0.00060 -0.00142 113 3S 0.00540 0.00655 -0.01752 0.00208 0.00572 114 4PX 0.00053 -0.00013 -0.00042 -0.00002 -0.00013 115 4PY -0.00023 0.00004 0.00013 0.00001 0.00053 116 4PZ -0.00059 0.00026 0.00051 0.00012 0.00008 117 5PX -0.00241 0.00197 -0.00371 0.00034 0.00474 118 5PY 0.00109 -0.00100 0.00180 -0.00069 -0.00294 119 5PZ 0.00311 -0.00231 0.00467 -0.00174 0.00854 120 16 N 1S 0.99823 0.00001 -0.00043 -0.00001 0.00003 121 2S 0.01094 -0.00012 0.00004 -0.00016 0.00068 122 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0.00929 0.00670 0.01704 0.06991 125 4PZ -0.00588 0.06030 0.03297 0.11110 0.02319 126 5PX -0.00105 0.01088 0.01486 0.01667 0.00220 127 5PY -0.00022 0.00226 0.00375 0.00251 0.04520 128 5PZ -0.00138 0.01507 0.01567 0.01638 0.00348 116 117 118 119 120 116 4PZ 0.57401 117 5PX 0.00000 0.07577 118 5PY 0.00000 0.00000 0.06601 119 5PZ 0.01564 0.00000 0.00000 0.08696 120 16 N 1S -0.00342 -0.00102 -0.00025 -0.00146 2.10700 121 2S 0.03307 0.01462 0.00344 0.02174 -0.05977 122 3S -0.01176 0.03322 0.00740 0.04231 -0.04028 123 4PX 0.11037 0.03200 -0.00019 -0.00096 0.00000 124 4PY 0.02309 -0.00058 0.04292 -0.00035 0.00000 125 4PZ -0.00025 -0.00092 -0.00034 0.02528 0.00000 126 5PX 0.01546 0.02507 0.00027 0.00046 0.00000 127 5PY 0.00340 -0.00010 0.03488 0.00020 0.00000 128 5PZ 0.00738 0.00136 0.00023 0.02214 0.00000 121 122 123 124 125 121 2S 0.54632 122 3S 0.35541 0.45092 123 4PX 0.00000 0.00000 0.62633 124 4PY 0.00000 0.00000 0.00000 0.59064 125 4PZ 0.00000 0.00000 0.00000 0.00000 0.65324 126 5PX 0.00000 0.00000 0.07494 0.00000 0.00000 127 5PY 0.00000 0.00000 0.00000 0.08739 0.00000 128 5PZ 0.00000 0.00000 0.00000 0.00000 0.07416 126 127 128 126 5PX 0.04185 127 5PY 0.00000 0.04935 128 5PZ 0.00000 0.00000 0.04082 Gross orbital populations: 1 1 1 Pt 1S 1.98774 2 2S 0.30261 3 3S 0.27842 4 4PX 1.99838 5 4PY 1.99997 6 4PZ 1.99534 7 5PX 0.06845 8 5PY 0.15476 9 5PZ 0.03233 10 6PX -0.00887 11 6PY 0.00221 12 6PZ 0.01684 13 7D 0 1.63710 14 7D+1 1.60725 15 7D-1 1.63719 16 7D+2 1.48572 17 7D-2 1.38436 18 8D 0 0.25600 19 8D+1 0.28248 20 8D-1 0.26857 21 8D+2 0.30125 22 8D-2 0.27516 23 2 P 1S 0.93193 24 2S 0.96146 25 3PX 0.56011 26 3PY 0.47236 27 3PZ 0.45768 28 4PX 0.49666 29 4PY 0.39288 30 4PZ 0.35572 31 3 P 1S 0.93160 32 2S 0.95967 33 3PX 0.51897 34 3PY 0.51519 35 3PZ 0.45883 36 4PX 0.43359 37 4PY 0.45605 38 4PZ 0.34891 39 4 Cl 1S 1.18683 40 2S 0.80617 41 3PX 0.90472 42 3PY 0.90371 43 3PZ 0.73756 44 4PX 0.93376 45 4PY 0.93327 46 4PZ 0.72618 47 5 Cl 1S 1.18698 48 2S 0.80562 49 3PX 0.94394 50 3PY 0.78536 51 3PZ 0.81796 52 4PX 0.97115 53 4PY 0.79158 54 4PZ 0.82492 55 6 Cl 1S 1.18683 56 2S 0.80568 57 3PX 0.92821 58 3PY 0.71885 59 3PZ 0.90024 60 4PX 0.94771 61 4PY 0.71813 62 4PZ 0.92417 63 7 Cl 1S 1.18645 64 2S 0.80473 65 3PX 0.81122 66 3PY 0.81862 67 3PZ 0.91754 68 4PX 0.82967 69 4PY 0.82297 70 4PZ 0.95161 71 8 Cl 1S 1.18756 72 2S 0.80647 73 3PX 0.92184 74 3PY 0.93411 75 3PZ 0.69219 76 4PX 0.94843 77 4PY 0.95969 78 4PZ 0.67156 79 9 Cl 1S 1.18675 80 2S 0.80508 81 3PX 0.73725 82 3PY 0.93099 83 3PZ 0.87854 84 4PX 0.73970 85 4PY 0.95642 86 4PZ 0.90150 87 10 C 1S 1.99825 88 2S 0.72885 89 3S 0.56568 90 4PX 0.90964 91 4PY 0.80148 92 4PZ 0.92128 93 5PX -0.02368 94 5PY 0.21872 95 5PZ 0.10469 96 11 H 1S 0.50844 97 2S 0.19769 98 12 C 1S 1.99822 99 2S 0.73637 100 3S 0.65943 101 4PX 0.89492 102 4PY 0.74998 103 4PZ 0.97531 104 5PX 0.04538 105 5PY 0.21911 106 5PZ 0.24601 107 13 H 1S 0.51222 108 2S 0.20607 109 14 H 1S 0.51152 110 2S 0.20249 111 15 C 1S 1.99825 112 2S 0.77144 113 3S 0.30515 114 4PX 0.85430 115 4PY 0.79808 116 4PZ 0.87978 117 5PX 0.17771 118 5PY 0.17323 119 5PZ 0.14622 120 16 N 1S 1.99883 121 2S 0.94112 122 3S 0.76425 123 4PX 0.91259 124 4PY 0.83868 125 4PZ 0.95842 126 5PX 0.18877 127 5PY 0.21778 128 5PZ 0.18203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Pt 18.075228 -0.013936 -0.005441 -0.030801 -0.026691 -0.027539 2 P -0.013936 4.280042 -0.021729 0.126555 0.135343 -0.001067 3 P -0.005441 -0.021729 4.262190 -0.000099 -0.000902 0.136049 4 Cl -0.030801 0.126555 -0.000099 7.093197 -0.027751 -0.000014 5 Cl -0.026691 0.135343 -0.000902 -0.027751 7.076466 0.000063 6 Cl -0.027539 -0.001067 0.136049 -0.000014 0.000063 7.080209 7 Cl -0.035188 0.130984 0.000133 -0.028469 -0.029092 0.000000 8 Cl -0.031869 -0.000090 0.129539 0.000000 -0.000001 -0.028597 9 Cl -0.035274 0.000135 0.132307 0.000000 0.000000 -0.029339 10 C 0.086464 -0.016621 0.009018 -0.000015 0.000048 0.000008 11 H -0.001064 0.000078 -0.001280 -0.000002 0.000000 -0.000003 12 C 0.085556 0.010759 -0.012982 -0.000439 0.000039 0.000043 13 H -0.015249 -0.001353 0.000232 0.000031 0.000000 0.000000 14 H -0.008534 -0.001388 0.000139 0.000009 -0.000002 0.000000 15 C -0.057645 0.001087 -0.004028 -0.000005 -0.000006 0.000003 16 N 0.005259 0.000003 -0.000347 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 Pt -0.035188 -0.031869 -0.035274 0.086464 -0.001064 0.085556 2 P 0.130984 -0.000090 0.000135 -0.016621 0.000078 0.010759 3 P 0.000133 0.129539 0.132307 0.009018 -0.001280 -0.012982 4 Cl -0.028469 0.000000 0.000000 -0.000015 -0.000002 -0.000439 5 Cl -0.029092 -0.000001 0.000000 0.000048 0.000000 0.000039 6 Cl 0.000000 -0.028597 -0.029339 0.000008 -0.000003 0.000043 7 Cl 7.104297 0.000000 0.000000 -0.000180 -0.000001 -0.000252 8 Cl 0.000000 7.081397 -0.028603 -0.000384 0.000001 0.000087 9 Cl 0.000000 -0.028603 7.096955 -0.000416 0.000039 0.000177 10 C -0.000180 -0.000384 -0.000416 5.397045 0.349170 0.331827 11 H -0.000001 0.000001 0.000039 0.349170 0.404849 -0.022259 12 C -0.000252 0.000087 0.000177 0.331827 -0.022259 5.450606 13 H -0.000020 0.000000 0.000000 -0.027491 -0.003066 0.354289 14 H 0.000625 -0.000001 -0.000001 -0.029690 0.001111 0.368136 15 C -0.000020 0.000395 0.000303 0.124886 -0.021537 -0.035745 16 N 0.000000 -0.000018 -0.000038 0.001241 0.000091 -0.005098 13 14 15 16 1 Pt -0.015249 -0.008534 -0.057645 0.005259 2 P -0.001353 -0.001388 0.001087 0.000003 3 P 0.000232 0.000139 -0.004028 -0.000347 4 Cl 0.000031 0.000009 -0.000005 0.000000 5 Cl 0.000000 -0.000002 -0.000006 0.000000 6 Cl 0.000000 0.000000 0.000003 0.000000 7 Cl -0.000020 0.000625 -0.000020 0.000000 8 Cl 0.000000 -0.000001 0.000395 -0.000018 9 Cl 0.000000 -0.000001 0.000303 -0.000038 10 C -0.027491 -0.029690 0.124886 0.001241 11 H -0.003066 0.001111 -0.021537 0.000091 12 C 0.354289 0.368136 -0.035745 -0.005098 13 H 0.420991 -0.010897 0.000833 -0.000017 14 H -0.010897 0.396720 -0.002371 0.000151 15 C 0.000833 -0.002371 5.186925 0.911076 16 N -0.000017 0.000151 0.911076 6.090170 Mulliken atomic charges: 1 1 Pt 0.036726 2 P 0.371197 3 P 0.377203 4 Cl -0.132196 5 Cl -0.127514 6 Cl -0.129815 7 Cl -0.142814 8 Cl -0.121855 9 Cl -0.136243 10 C -0.224908 11 H 0.293873 12 C -0.524742 13 H 0.281717 14 H 0.285992 15 C -0.104150 16 N -0.002472 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Pt 0.036726 2 P 0.371197 3 P 0.377203 4 Cl -0.132196 5 Cl -0.127514 6 Cl -0.129815 7 Cl -0.142814 8 Cl -0.121855 9 Cl -0.136243 10 C 0.068965 11 H 0.000000 12 C 0.042967 13 H 0.000000 14 H 0.000000 15 C -0.104150 16 N -0.002472 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3766.9995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7256 Y= 1.7335 Z= -2.8516 Tot= 3.7569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -164.2139 YY= -151.5441 ZZ= -150.4524 XY= 8.1851 XZ= 6.0545 YZ= -9.6386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8104 YY= 3.8594 ZZ= 4.9511 XY= 8.1851 XZ= 6.0545 YZ= -9.6386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.1229 YYY= 46.8769 ZZZ= -30.8713 XYY= 38.1563 XXY= -4.3576 XXZ= -26.5859 XZZ= 8.5577 YZZ= 15.8014 YYZ= -36.1499 XYZ= 21.9082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4840.8656 YYYY= -3004.6793 ZZZZ= -1147.0585 XXXY= 108.9471 XXXZ= 55.6894 YYYX= 160.3970 YYYZ= -113.6976 ZZZX= 25.7582 ZZZY= -53.0028 XXYY= -1373.0898 XXZZ= -1003.1462 YYZZ= -699.2157 XXYZ= -77.9596 YYXZ= 75.5053 ZZXY= 39.6176 N-N= 6.338944315885D+02 E-N=-2.113015228550D+03 KE= 2.460493746203D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.38743 22.05809 2 (A)--O -10.30162 15.96608 3 (A)--O -10.27747 15.96213 4 (A)--O -10.27276 15.96570 5 (A)--O -3.99137 1.65853 6 (A)--O -2.22096 2.30936 7 (A)--O -2.21602 2.31106 8 (A)--O -2.18617 2.31515 9 (A)--O -0.95548 2.20688 10 (A)--O -0.90103 0.41763 11 (A)--O -0.89974 0.42198 12 (A)--O -0.86125 1.55638 13 (A)--O -0.84861 0.55351 14 (A)--O -0.84820 0.55354 15 (A)--O -0.84749 0.55230 16 (A)--O -0.84695 0.55452 17 (A)--O -0.70316 1.49477 18 (A)--O -0.67806 0.57083 19 (A)--O -0.67039 0.60191 20 (A)--O -0.57638 1.19457 21 (A)--O -0.53103 1.19249 22 (A)--O -0.48854 0.80220 23 (A)--O -0.47261 1.05392 24 (A)--O -0.47044 0.81121 25 (A)--O -0.46678 0.80433 26 (A)--O -0.46611 0.75494 27 (A)--O -0.46125 0.74932 28 (A)--O -0.45681 1.11879 29 (A)--O -0.42967 1.19559 30 (A)--O -0.38860 1.53914 31 (A)--O -0.38320 1.71062 32 (A)--O -0.37523 0.86767 33 (A)--O -0.37471 0.88198 34 (A)--O -0.37361 0.95486 35 (A)--O -0.37237 0.87132 36 (A)--O -0.37026 1.24490 37 (A)--O -0.36908 1.07606 38 (A)--O -0.36101 1.35741 39 (A)--O -0.35848 0.96274 40 (A)--O -0.35734 1.04826 41 (A)--O -0.35549 1.03331 42 (A)--O -0.35397 1.00144 43 (A)--O -0.35077 0.93883 44 (A)--O -0.34922 0.94536 45 (A)--O -0.33628 2.05414 46 (A)--O -0.33486 2.06579 47 (A)--O -0.32119 1.56423 48 (A)--O -0.31023 1.59948 49 (A)--O -0.30313 1.59945 50 (A)--V -0.17989 1.09235 51 (A)--V -0.16502 1.11784 52 (A)--V -0.14237 1.00414 53 (A)--V -0.12849 1.06177 54 (A)--V -0.11886 1.21762 55 (A)--V -0.11588 1.27688 56 (A)--V -0.06677 1.80367 57 (A)--V -0.01696 1.25986 58 (A)--V -0.00722 0.60081 59 (A)--V 0.01318 1.09677 60 (A)--V 0.01757 0.63248 61 (A)--V 0.02923 0.72525 62 (A)--V 0.04819 1.36229 63 (A)--V 0.08502 1.11488 64 (A)--V 0.13412 1.18298 65 (A)--V 0.15043 1.13741 66 (A)--V 0.17123 1.16018 67 (A)--V 0.17970 0.95309 68 (A)--V 0.20221 0.99269 69 (A)--V 0.20721 1.06304 70 (A)--V 0.21088 1.11586 71 (A)--V 0.25189 1.54226 72 (A)--V 0.25755 1.33592 73 (A)--V 0.28986 1.29980 74 (A)--V 0.31417 1.53711 75 (A)--V 0.32698 1.40014 76 (A)--V 0.33498 1.39563 77 (A)--V 0.35870 1.59456 78 (A)--V 0.36776 1.30919 79 (A)--V 0.37268 1.41663 80 (A)--V 0.38426 1.30134 81 (A)--V 0.40402 1.43029 82 (A)--V 0.45293 1.53667 83 (A)--V 0.46090 1.20056 84 (A)--V 0.47119 1.39135 85 (A)--V 0.49150 1.35004 86 (A)--V 0.50298 1.87142 87 (A)--V 0.50888 1.89796 88 (A)--V 0.52482 1.50049 89 (A)--V 0.53848 1.47556 90 (A)--V 0.57362 1.80117 91 (A)--V 0.62919 1.93381 92 (A)--V 0.64319 1.62360 93 (A)--V 0.65083 1.72634 94 (A)--V 0.65364 1.60110 95 (A)--V 0.66043 1.68635 96 (A)--V 0.66864 1.66637 97 (A)--V 0.67000 1.68438 98 (A)--V 0.67369 1.62103 99 (A)--V 0.68684 1.70710 100 (A)--V 0.70394 1.64913 101 (A)--V 0.71565 1.70835 102 (A)--V 0.71823 1.70484 103 (A)--V 0.72020 1.70355 104 (A)--V 0.72714 1.69624 105 (A)--V 0.73429 1.72557 106 (A)--V 0.74685 1.73632 107 (A)--V 0.78766 1.74444 108 (A)--V 0.78904 1.72273 109 (A)--V 0.80029 1.74268 110 (A)--V 0.80584 1.77177 111 (A)--V 0.82671 2.26192 112 (A)--V 0.85182 2.84388 113 (A)--V 0.98158 3.30010 114 (A)--V 1.04110 2.87751 115 (A)--V 1.11312 2.67521 116 (A)--V 1.19003 2.70236 117 (A)--V 1.28853 2.72669 118 (A)--V 1.40651 2.55227 119 (A)--V 1.48713 3.23529 120 (A)--V 4.29280 1.99315 121 (A)--V 5.91258 2.47256 122 (A)--V 6.09782 2.54655 123 (A)--V 6.31854 2.60320 124 (A)--V 6.42087 2.60542 125 (A)--V 6.84746 2.65378 126 (A)--V 7.17452 2.74900 127 (A)--V 14.72870 3.49005 128 (A)--V 14.81082 3.46957 Total kinetic energy from orbitals= 2.460493746203D+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: Title Card Required Storage needed: 50064 in NPA, 66198 in NBO ( 6290636 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Pt 1 S Cor( 5S) 1.99439 -3.89420 2 Pt 1 S Val( 6S) 0.50894 0.00079 3 Pt 1 S Ryd( 7S) 0.00050 3.54436 4 Pt 1 px Cor( 5p) 1.99370 -2.19552 5 Pt 1 px Val( 6p) 0.16888 0.24346 6 Pt 1 px Ryd( 7p) 0.00184 0.63420 7 Pt 1 py Cor( 5p) 1.99587 -2.19437 8 Pt 1 py Val( 6p) 0.15806 0.22673 9 Pt 1 py Ryd( 7p) 0.00256 0.74420 10 Pt 1 pz Cor( 5p) 1.99680 -2.18154 11 Pt 1 pz Val( 6p) 0.02714 0.01118 12 Pt 1 pz Ryd( 7p) 0.00116 0.23087 13 Pt 1 dxy Val( 5d) 1.69382 -0.35290 14 Pt 1 dxy Ryd( 6d) 0.00316 0.69773 15 Pt 1 dxz Val( 5d) 1.90004 -0.33471 16 Pt 1 dxz Ryd( 6d) 0.00153 0.52085 17 Pt 1 dyz Val( 5d) 1.91741 -0.33788 18 Pt 1 dyz Ryd( 6d) 0.00163 0.45437 19 Pt 1 dx2y2 Val( 5d) 1.80938 -0.36247 20 Pt 1 dx2y2 Ryd( 6d) 0.00320 0.56909 21 Pt 1 dz2 Val( 5d) 1.93970 -0.32774 22 Pt 1 dz2 Ryd( 6d) 0.00315 0.57304 23 P 2 S Val( 3S) 1.65558 -0.57792 24 P 2 S Ryd( 4S) 0.00253 11.42335 25 P 2 px Val( 3p) 1.01911 -0.29606 26 P 2 px Ryd( 4p) 0.00905 0.58302 27 P 2 py Val( 3p) 0.83140 -0.27561 28 P 2 py Ryd( 4p) 0.00689 0.61899 29 P 2 pz Val( 3p) 0.78545 -0.26938 30 P 2 pz Ryd( 4p) 0.00652 0.58934 31 P 3 S Val( 3S) 1.65659 -0.57773 32 P 3 S Ryd( 4S) 0.00257 11.46697 33 P 3 px Val( 3p) 0.93052 -0.28462 34 P 3 px Ryd( 4p) 0.00745 0.59786 35 P 3 py Val( 3p) 0.92306 -0.28462 36 P 3 py Ryd( 4p) 0.00834 0.60932 37 P 3 pz Val( 3p) 0.78323 -0.26755 38 P 3 pz Ryd( 4p) 0.00658 0.58837 39 Cl 4 S Val( 3S) 1.93733 -0.79486 40 Cl 4 S Ryd( 4S) 0.00038 6.72509 41 Cl 4 px Val( 3p) 1.85987 -0.35744 42 Cl 4 px Ryd( 4p) 0.00039 0.79233 43 Cl 4 py Val( 3p) 1.85921 -0.35780 44 Cl 4 py Ryd( 4p) 0.00024 0.78937 45 Cl 4 pz Val( 3p) 1.52799 -0.35079 46 Cl 4 pz Ryd( 4p) 0.00047 0.98542 47 Cl 5 S Val( 3S) 1.93855 -0.79357 48 Cl 5 S Ryd( 4S) 0.00032 6.63084 49 Cl 5 px Val( 3p) 1.93963 -0.35848 50 Cl 5 px Ryd( 4p) 0.00028 0.74311 51 Cl 5 py Val( 3p) 1.62059 -0.35071 52 Cl 5 py Ryd( 4p) 0.00044 0.91956 53 Cl 5 pz Val( 3p) 1.68688 -0.35263 54 Cl 5 pz Ryd( 4p) 0.00031 0.86413 55 Cl 6 S Val( 3S) 1.93836 -0.79361 56 Cl 6 S Ryd( 4S) 0.00032 6.63759 57 Cl 6 px Val( 3p) 1.90933 -0.35830 58 Cl 6 px Ryd( 4p) 0.00024 0.72796 59 Cl 6 py Val( 3p) 1.48842 -0.34697 60 Cl 6 py Ryd( 4p) 0.00063 1.05157 61 Cl 6 pz Val( 3p) 1.85231 -0.35656 62 Cl 6 pz Ryd( 4p) 0.00016 0.75609 63 Cl 7 S Val( 3S) 1.93866 -0.79638 64 Cl 7 S Ryd( 4S) 0.00034 6.77398 65 Cl 7 px Val( 3p) 1.67666 -0.35368 66 Cl 7 px Ryd( 4p) 0.00057 0.98431 67 Cl 7 py Val( 3p) 1.69259 -0.35593 68 Cl 7 py Ryd( 4p) 0.00031 0.87846 69 Cl 7 pz Val( 3p) 1.88945 -0.35973 70 Cl 7 pz Ryd( 4p) 0.00015 0.76003 71 Cl 8 S Val( 3S) 1.93663 -0.79337 72 Cl 8 S Ryd( 4S) 0.00034 6.67605 73 Cl 8 px Val( 3p) 1.88978 -0.35707 74 Cl 8 px Ryd( 4p) 0.00026 0.75144 75 Cl 8 py Val( 3p) 1.91307 -0.35734 76 Cl 8 py Ryd( 4p) 0.00024 0.75385 77 Cl 8 pz Val( 3p) 1.43358 -0.34672 78 Cl 8 pz Ryd( 4p) 0.00058 1.05135 79 Cl 9 S Val( 3S) 1.93843 -0.79503 80 Cl 9 S Ryd( 4S) 0.00034 6.78774 81 Cl 9 px Val( 3p) 1.52673 -0.34879 82 Cl 9 px Ryd( 4p) 0.00065 1.07389 83 Cl 9 py Val( 3p) 1.91596 -0.35952 84 Cl 9 py Ryd( 4p) 0.00017 0.73945 85 Cl 9 pz Val( 3p) 1.80968 -0.35659 86 Cl 9 pz Ryd( 4p) 0.00021 0.80541 87 C 10 S Cor( 1S) 1.99894 -10.17422 88 C 10 S Val( 2S) 1.03267 -0.32484 89 C 10 S Ryd( 3S) 0.00425 1.07774 90 C 10 px Val( 2p) 1.09925 -0.15480 91 C 10 px Ryd( 3p) 0.00645 0.45851 92 C 10 py Val( 2p) 1.08719 -0.21365 93 C 10 py Ryd( 3p) 0.00796 0.39962 94 C 10 pz Val( 2p) 1.18128 -0.14012 95 C 10 pz Ryd( 3p) 0.00689 0.45431 96 H 11 S Val( 1S) 0.71468 0.07389 97 H 11 S Ryd( 2S) 0.00132 0.91350 98 C 12 S Cor( 1S) 1.99918 -10.14610 99 C 12 S Val( 2S) 1.09852 -0.34763 100 C 12 S Ryd( 3S) 0.00217 0.99638 101 C 12 px Val( 2p) 1.07682 -0.13488 102 C 12 px Ryd( 3p) 0.00429 0.29654 103 C 12 py Val( 2p) 1.02481 -0.19919 104 C 12 py Ryd( 3p) 0.00763 0.30515 105 C 12 pz Val( 2p) 1.24772 -0.11987 106 C 12 pz Ryd( 3p) 0.00598 0.39230 107 H 13 S Val( 1S) 0.74379 0.06197 108 H 13 S Ryd( 2S) 0.00087 0.88201 109 H 14 S Val( 1S) 0.74166 0.06764 110 H 14 S Ryd( 2S) 0.00112 0.88658 111 C 15 S Cor( 1S) 1.99926 -10.15954 112 C 15 S Val( 2S) 0.84437 -0.16467 113 C 15 S Ryd( 3S) 0.00777 0.79167 114 C 15 px Val( 2p) 0.94282 -0.08573 115 C 15 px Ryd( 3p) 0.01057 0.37482 116 C 15 py Val( 2p) 0.93680 -0.12783 117 C 15 py Ryd( 3p) 0.00568 0.38702 118 C 15 pz Val( 2p) 0.95231 -0.05993 119 C 15 pz Ryd( 3p) 0.01119 0.37893 120 N 16 S Cor( 1S) 1.99975 -14.16044 121 N 16 S Val( 2S) 1.62148 -0.63112 122 N 16 S Ryd( 3S) 0.00711 1.43256 123 N 16 px Val( 2p) 1.24223 -0.19591 124 N 16 px Ryd( 3p) 0.00113 0.57404 125 N 16 py Val( 2p) 1.12306 -0.18466 126 N 16 py Ryd( 3p) 0.00067 0.58475 127 N 16 pz Val( 2p) 1.31113 -0.20213 128 N 16 pz Ryd( 3p) 0.00152 0.55591 [140 electrons found in the effective core potential] WARNING: 4 low occupancy (<1.9990e) core orbitals found on Pt 1 1 low occupancy (<1.9990e) core orbital found on C 10 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Pt 1 -0.12285 67.98076 10.12336 0.01873 78.12285 P 2 0.68347 10.00000 4.29154 0.02498 14.31653 P 3 0.68167 10.00000 4.29339 0.02494 14.31833 Cl 4 -0.18588 10.00000 7.18440 0.00148 17.18588 Cl 5 -0.18700 10.00000 7.18566 0.00134 17.18700 Cl 6 -0.18977 10.00000 7.18842 0.00136 17.18977 Cl 7 -0.19873 10.00000 7.19736 0.00137 17.19873 Cl 8 -0.17448 10.00000 7.17306 0.00142 17.17448 Cl 9 -0.19218 10.00000 7.19081 0.00136 17.19218 C 10 -0.42487 1.99894 4.40038 0.02555 6.42487 H 11 0.28400 0.00000 0.71468 0.00132 0.71600 C 12 -0.46711 1.99918 4.44786 0.02007 6.46711 H 13 0.25533 0.00000 0.74379 0.00087 0.74467 H 14 0.25722 0.00000 0.74166 0.00112 0.74278 C 15 0.28924 1.99926 3.67630 0.03521 5.71076 N 16 -0.30807 1.99975 5.29790 0.01042 7.30807 ======================================================================= * Total * 0.00000 155.97789 81.85058 0.17153 238.00000 Natural Population -------------------------------------------------------- Effective Core 140.00000 Core 15.97789 ( 99.8618% of 16) Valence 81.85058 ( 99.8178% of 82) Natural Minimal Basis 237.82847 ( 99.9279% of 238) Natural Rydberg Basis 0.17153 ( 0.0721% of 238) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Pt 1 [core]6S( 0.51)5d( 9.26)6p( 0.35)6d( 0.01)7p( 0.01) P 2 [core]3S( 1.66)3p( 2.64)4p( 0.02) P 3 [core]3S( 1.66)3p( 2.64)4p( 0.02) Cl 4 [core]3S( 1.94)3p( 5.25) Cl 5 [core]3S( 1.94)3p( 5.25) Cl 6 [core]3S( 1.94)3p( 5.25) Cl 7 [core]3S( 1.94)3p( 5.26) Cl 8 [core]3S( 1.94)3p( 5.24) Cl 9 [core]3S( 1.94)3p( 5.25) C 10 [core]2S( 1.03)2p( 3.37)3p( 0.02) H 11 1S( 0.71) C 12 [core]2S( 1.10)2p( 3.35)3p( 0.02) H 13 1S( 0.74) H 14 1S( 0.74) C 15 [core]2S( 0.84)2p( 2.83)3S( 0.01)3p( 0.03) N 16 [core]2S( 1.62)2p( 3.68)3S( 0.01) 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) 1.90 234.62487 3.37513 8 19 0 22 7 11 0.41 2(2) 1.90 234.62487 3.37513 8 19 0 22 7 11 0.41 3(1) 1.80 234.88985 3.11015 8 17 0 24 2 10 0.45 4(2) 1.80 234.99607 3.00393 8 17 0 24 2 10 0.41 5(3) 1.80 234.88985 3.11015 8 17 0 24 2 10 0.45 6(4) 1.80 234.99607 3.00393 8 17 0 24 2 10 0.41 7(1) 1.70 234.94598 3.05402 8 15 0 26 1 10 0.65 8(2) 1.70 234.30714 3.69286 8 15 0 26 3 11 0.63 9(3) 1.70 234.30713 3.69287 8 15 0 26 3 11 0.65 10(4) 1.70 234.30714 3.69286 8 15 0 26 3 11 0.63 11(5) 1.70 234.30713 3.69287 8 15 0 26 3 11 0.65 12(6) 1.70 234.30714 3.69286 8 15 0 26 3 11 0.63 13(7) 1.70 234.30713 3.69287 8 15 0 26 3 11 0.65 14(8) 1.70 234.30714 3.69286 8 15 0 26 3 11 0.63 15(9) 1.70 234.30713 3.69287 8 15 0 26 3 11 0.65 16(1) 1.60 235.26298 2.73702 8 15 0 26 0 10 0.65 17(2) 1.60 235.26298 2.73702 8 15 0 26 0 10 0.65 18(1) 1.50 235.26298 2.73702 8 15 0 26 0 10 0.65 19(2) 1.50 235.26298 2.73702 8 15 0 26 0 10 0.65 20(1) 1.60 235.26298 2.73702 8 15 0 26 0 10 0.65 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Pt 1 1 low occupancy (<1.9990e) core orbital found on C 10 -------------------------------------------------------- Effective Core 140.00000 Core 15.97779 ( 99.861% of 16) Valence Lewis 79.28519 ( 96.689% of 82) ================== ============================ Total Lewis 235.26298 ( 98.850% of 238) ----------------------------------------------------- Valence non-Lewis 2.60809 ( 1.096% of 238) Rydberg non-Lewis 0.12893 ( 0.054% of 238) ================== ============================ Total non-Lewis 2.73702 ( 1.150% of 238) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97042) BD ( 1) P 2 -Cl 4 ( 36.89%) 0.6073* P 2 s( 4.23%)p22.64( 95.77%) 0.2048 0.0188 0.4957 0.0055 -0.3938 -0.0089 -0.7457 -0.0259 ( 63.11%) 0.7944*Cl 4 s( 8.06%)p11.41( 91.94%) 0.2838 -0.0037 -0.3667 -0.0011 0.3532 0.0019 0.8125 0.0063 2. (1.96747) BD ( 1) P 2 -Cl 5 ( 37.22%) 0.6101* P 2 s( 4.01%)p23.91( 95.99%) -0.1994 -0.0193 -0.2456 0.0048 0.7309 0.0121 -0.6040 -0.0164 ( 62.78%) 0.7924*Cl 5 s( 7.89%)p11.67( 92.11%) -0.2809 0.0038 0.0987 -0.0007 -0.7140 -0.0051 0.6336 0.0049 3. (1.97017) BD ( 1) P 2 -Cl 7 ( 36.85%) 0.6071* P 2 s( 4.35%)p21.97( 95.65%) 0.2078 0.0189 0.7639 0.0113 0.5434 0.0160 0.2779 0.0088 ( 63.15%) 0.7946*Cl 7 s( 7.93%)p11.61( 92.07%) 0.2815 -0.0035 -0.6606 -0.0030 -0.6365 -0.0055 -0.2814 -0.0019 4. (1.97002) BD ( 1) P 3 -Cl 6 ( 37.06%) 0.6088* P 3 s( 4.19%)p22.89( 95.81%) -0.2037 -0.0190 -0.1050 -0.0102 0.9160 0.0150 0.3281 0.0126 ( 62.94%) 0.7933*Cl 6 s( 7.95%)p11.58( 92.05%) -0.2819 0.0038 0.2358 0.0030 -0.8542 -0.0056 -0.3678 -0.0030 5. (1.97091) BD ( 1) P 3 -Cl 8 ( 37.23%) 0.6101* P 3 s( 4.47%)p21.37( 95.53%) -0.2105 -0.0198 0.3777 0.0042 0.3007 0.0005 -0.8493 -0.0282 ( 62.77%) 0.7923*Cl 8 s( 8.08%)p11.38( 91.92%) -0.2842 0.0035 -0.2777 -0.0009 -0.1973 -0.0002 0.8962 0.0066 6. (1.97122) BD ( 1) P 3 -Cl 9 ( 37.02%) 0.6084* P 3 s( 4.52%)p21.14( 95.48%) -0.2116 -0.0197 0.8812 0.0161 -0.0937 -0.0068 0.4112 0.0130 ( 62.98%) 0.7936*Cl 9 s( 7.92%)p11.62( 92.08%) -0.2814 0.0037 -0.8176 -0.0048 0.2150 0.0030 -0.4539 -0.0035 7. (1.95714) BD ( 1) C 10 - H 11 ( 64.23%) 0.8014* C 10 s( 31.34%)p 2.19( 68.66%) -0.0007 0.5596 -0.0150 -0.3645 0.0149 -0.1250 -0.0202 -0.7332 0.0033 ( 35.77%) 0.5981* H 11 s(100.00%) 1.0000 0.0052 8. (1.97610) BD ( 1) C 10 - C 12 ( 51.68%) 0.7189* C 10 s( 33.09%)p 2.02( 66.91%) -0.0004 0.5751 0.0118 0.7681 -0.0124 0.2779 -0.0380 0.0104 0.0161 ( 48.32%) 0.6951* C 12 s( 32.22%)p 2.10( 67.78%) 0.0000 0.5674 0.0169 -0.8201 0.0251 0.0234 -0.0260 -0.0568 0.0143 9. (1.68198) BD ( 2) C 10 - C 12 ( 53.08%) 0.7285* C 10 s( 4.20%)p22.83( 95.80%) 0.0019 -0.2024 0.0313 -0.1820 -0.0354 0.9334 0.0340 -0.2256 -0.0186 ( 46.92%) 0.6850* C 12 s( 3.61%)p26.66( 96.39%) 0.0016 -0.1881 0.0275 -0.0886 0.0127 0.9552 0.0315 -0.2059 0.0025 10. (1.98347) BD ( 1) C 10 - C 15 ( 51.24%) 0.7158* C 10 s( 31.22%)p 2.20( 68.78%) -0.0004 0.5585 0.0184 -0.4931 0.0226 0.1809 -0.0162 0.6411 0.0092 ( 48.76%) 0.6983* C 15 s( 53.41%)p 0.87( 46.59%) -0.0001 0.7296 -0.0421 0.4154 0.0249 -0.1971 -0.0157 -0.5037 -0.0007 11. (1.97269) BD ( 1) C 12 - H 13 ( 62.69%) 0.7917* C 12 s( 31.82%)p 2.14( 68.18%) -0.0007 0.5641 -0.0034 0.4388 -0.0194 0.0026 -0.0288 -0.6986 -0.0074 ( 37.31%) 0.6109* H 13 s(100.00%) 1.0000 0.0025 12. (1.97773) BD ( 1) C 12 - H 14 ( 62.89%) 0.7930* C 12 s( 32.18%)p 2.11( 67.82%) -0.0005 0.5673 -0.0035 0.3537 -0.0238 0.2928 -0.0217 0.6828 0.0127 ( 37.11%) 0.6092* H 14 s(100.00%) 1.0000 0.0030 13. (1.99613) BD ( 1) C 15 - N 16 ( 41.39%) 0.6434* C 15 s( 46.69%)p 1.14( 53.31%) 0.0000 -0.6813 -0.0522 0.4416 -0.0311 -0.1712 0.0178 -0.5535 0.0347 ( 58.61%) 0.7656* N 16 s( 43.40%)p 1.30( 56.60%) 0.0000 -0.6561 -0.0597 -0.4721 0.0115 0.2545 -0.0060 0.5273 -0.0129 14. (1.98313) BD ( 2) C 15 - N 16 ( 46.21%) 0.6798* C 15 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0009 -0.0071 0.7928 0.0151 0.2396 0.0036 0.5600 0.0078 ( 53.79%) 0.7334* N 16 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0080 -0.0010 0.7824 -0.0102 0.2447 -0.0028 0.5724 -0.0083 15. (1.95308) BD ( 3) C 15 - N 16 ( 45.99%) 0.6781* C 15 s( 0.10%)p99.99( 99.90%) -0.0001 0.0291 0.0118 -0.0334 -0.0022 0.9346 0.0135 -0.3525 -0.0054 ( 54.01%) 0.7349* N 16 s( 0.09%)p99.99( 99.91%) 0.0000 0.0295 0.0033 0.0061 -0.0004 0.9161 -0.0105 -0.3996 0.0058 16. (1.99438) CR ( 1)Pt 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0006 0.0000 0.0004 0.0000 17. (1.99368) CR ( 2)Pt 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.0001 -0.0005 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0001 0.0000 18. (1.99584) CR ( 3)Pt 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0007 0.0000 0.0017 0.0000 -0.0001 0.0000 19. (1.99678) CR ( 4)Pt 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0014 0.0000 0.0006 0.0000 0.0005 0.0000 20. (1.99893) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0013 -0.0001 0.0002 0.0001 -0.0016 -0.0001 0.0002 0.0000 21. (1.99918) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0010 0.0000 0.0006 0.0000 -0.0014 -0.0001 0.0002 0.0000 22. (1.99926) CR ( 1) C 15 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 23. (1.99975) CR ( 1) N 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0003 0.0000 24. (1.99070) LP ( 1)Pt 1 s( 3.10%)p 0.00( 0.01%)d31.24( 96.89%) -0.0004 0.1761 -0.0014 0.0000 -0.0011 0.0013 0.0000 0.0074 -0.0019 -0.0001 -0.0045 -0.0010 -0.0274 0.0029 -0.1626 0.0033 0.2340 -0.0054 -0.0565 0.0058 0.9397 -0.0241 25. (1.92902) LP ( 2)Pt 1 s( 0.01%)p 1.00( 0.25%)d99.99( 99.75%) 0.0001 0.0071 -0.0006 -0.0002 0.0036 -0.0006 0.0005 -0.0079 0.0017 0.0016 -0.0484 0.0053 -0.0699 0.0019 -0.0666 -0.0015 0.9424 -0.0123 -0.1792 0.0017 -0.2605 0.0031 26. (1.90664) LP ( 3)Pt 1 s( 0.02%)p 0.20( 0.00%)d99.99( 99.98%) 0.0000 0.0132 0.0014 0.0002 -0.0018 -0.0002 -0.0001 0.0039 0.0008 -0.0002 0.0040 -0.0003 0.1801 -0.0015 0.9662 -0.0145 0.1161 -0.0028 -0.0227 0.0034 0.1397 0.0004 27. (1.83935) LP ( 4)Pt 1 s( 0.52%)p 0.64( 0.33%)d99.99( 99.14%) -0.0010 0.0721 0.0043 -0.0004 -0.0110 -0.0018 0.0014 0.0549 0.0054 -0.0003 -0.0133 -0.0008 0.3540 0.0105 -0.0677 -0.0013 0.1910 0.0060 0.9079 0.0239 -0.0084 0.0053 28. (1.66676) LP ( 5)Pt 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) -0.0007 0.0024 -0.0003 -0.0017 0.0173 0.0113 -0.0014 0.0067 0.0005 0.0002 0.0031 0.0019 0.9133 0.0287 -0.1735 -0.0048 -0.0197 -0.0006 -0.3654 -0.0110 -0.0209 0.0005 29. (0.46063) LP*( 6)Pt 1 s( 94.27%)p 0.02( 2.24%)d 0.04( 3.49%) 0.0000 0.9709 -0.0009 0.0000 0.0466 -0.0047 0.0000 -0.1400 0.0172 0.0000 0.0169 -0.0009 -0.0217 -0.0073 0.0217 -0.0039 -0.0622 -0.0033 -0.0458 -0.0127 -0.1653 -0.0209 30. (0.17162) LP*( 7)Pt 1 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0077 0.0011 0.0000 0.9285 0.0014 0.0000 0.3704 -0.0047 0.0000 0.0074 0.0028 -0.0209 0.0062 0.0046 0.0013 -0.0027 -0.0013 -0.0029 0.0087 -0.0025 0.0051 31. (0.14852) LP*( 8)Pt 1 s( 1.99%)p48.69( 96.94%)d 0.54( 1.07%) 0.0000 0.1403 0.0151 0.0000 -0.3584 0.0019 0.0000 0.8953 -0.0052 0.0000 -0.1984 -0.0002 -0.0237 0.0175 0.0050 -0.0095 -0.0241 0.0224 -0.0602 0.0632 -0.0324 0.0006 32. (0.01719) LP*( 9)Pt 1 s( 0.02%)p99.99( 99.16%)d39.22( 0.82%) 0.0000 0.0135 0.0052 0.0000 -0.0807 -0.0297 0.0000 0.1812 0.0179 0.0000 0.9702 0.0993 -0.0059 -0.0152 -0.0080 -0.0031 0.0443 -0.0701 -0.0068 0.0245 -0.0123 0.0134 33. (1.72363) LP ( 1) P 2 s( 87.37%)p 0.14( 12.63%) 0.9347 -0.0065 -0.3308 0.0329 0.1214 -0.0164 -0.0272 0.0055 34. (1.73019) LP ( 1) P 3 s( 86.80%)p 0.15( 13.20%) 0.9316 -0.0069 0.2625 -0.0245 0.2469 -0.0280 -0.0268 0.0029 35. (1.99215) LP ( 1)Cl 4 s( 89.27%)p 0.12( 10.73%) 0.9448 -0.0004 0.2510 0.0005 -0.1425 -0.0005 -0.1549 -0.0008 36. (1.94217) LP ( 2)Cl 4 s( 2.67%)p36.43( 97.33%) 0.1634 0.0034 -0.8155 0.0010 0.2071 -0.0009 -0.5151 -0.0010 37. (1.93518) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0006 0.0006 0.3708 0.0000 0.9012 -0.0006 -0.2245 0.0001 38. (1.99202) LP ( 1)Cl 5 s( 89.62%)p 0.12( 10.38%) 0.9467 -0.0004 0.1897 0.0002 -0.2118 -0.0009 0.1515 0.0007 39. (1.94411) LP ( 2)Cl 5 s( 2.47%)p39.48( 97.53%) 0.1571 0.0034 -0.9735 0.0012 -0.0587 -0.0013 0.1552 0.0011 40. (1.93449) LP ( 3)Cl 5 s( 0.02%)p99.99( 99.98%) 0.0137 0.0003 0.0805 0.0001 0.6647 -0.0005 0.7426 -0.0001 41. (1.99235) LP ( 1)Cl 6 s( 89.39%)p 0.12( 10.61%) 0.9455 -0.0004 -0.0855 0.0002 -0.3072 -0.0010 -0.0660 -0.0003 42. (1.94489) LP ( 2)Cl 6 s( 2.65%)p36.80( 97.35%) 0.1626 0.0034 0.9266 -0.0005 0.2827 -0.0019 -0.1871 -0.0005 43. (1.93584) LP ( 3)Cl 6 s( 0.01%)p99.99( 99.99%) 0.0120 0.0004 -0.2801 0.0001 0.3099 -0.0004 -0.9085 0.0003 44. (1.99204) LP ( 1)Cl 7 s( 89.47%)p 0.12( 10.53%) 0.9459 -0.0004 0.3084 0.0008 0.0635 0.0005 0.0787 0.0003 45. (1.94778) LP ( 2)Cl 7 s( 2.58%)p37.77( 97.42%) 0.1606 0.0033 -0.6295 0.0015 0.7567 0.0006 -0.0733 0.0007 46. (1.93806) LP ( 3)Cl 7 s( 0.03%)p99.99( 99.97%) 0.0173 -0.0001 -0.2688 0.0003 -0.1349 0.0001 0.9536 -0.0003 47. (1.99213) LP ( 1)Cl 8 s( 89.38%)p 0.12( 10.62%) 0.9454 -0.0003 -0.1900 -0.0004 -0.1693 -0.0002 0.2036 0.0010 48. (1.94050) LP ( 2)Cl 8 s( 2.55%)p38.27( 97.45%) 0.1596 0.0027 0.6504 -0.0009 0.6313 -0.0007 0.3911 0.0014 49. (1.93257) LP ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0045 0.0005 -0.6810 0.0004 0.7306 -0.0004 -0.0487 0.0004 50. (1.99219) LP ( 1)Cl 9 s( 89.43%)p 0.12( 10.57%) 0.9457 -0.0003 -0.3022 -0.0010 -0.0864 0.0001 -0.0829 -0.0003 51. (1.94619) LP ( 2)Cl 9 s( 2.64%)p36.90( 97.36%) 0.1624 0.0032 0.3210 -0.0018 0.8979 -0.0004 -0.2537 -0.0006 52. (1.93694) LP ( 3)Cl 9 s( 0.01%)p 1.00( 99.99%) 0.0096 0.0001 0.3702 -0.0002 -0.3743 -0.0002 -0.8502 0.0003 53. (1.96562) LP ( 1) N 16 s( 56.81%)p 0.76( 43.19%) -0.0006 0.7531 -0.0302 -0.4039 -0.0183 0.1887 0.0082 0.4819 0.0221 54. (0.00261) RY*( 1)Pt 1 s( 1.55%)p54.36( 84.20%)d 9.20( 14.25%) 0.0000 -0.0238 0.1222 0.0000 0.0022 -0.2353 0.0000 0.0136 0.8832 0.0000 -0.0178 -0.0783 0.0003 0.0394 0.0004 0.0207 -0.0025 -0.1073 -0.0001 -0.1015 -0.0019 -0.3445 55. (0.00198) RY*( 2)Pt 1 s( 0.55%)p52.59( 29.02%)d99.99( 70.43%) 0.0000 -0.0102 0.0736 0.0000 0.0103 -0.4559 0.0000 -0.0282 -0.2849 0.0000 -0.0109 0.0093 0.0169 -0.2349 0.0016 0.2661 -0.0031 0.0124 -0.0102 0.5131 -0.0145 -0.5606 56. (0.00181) RY*( 3)Pt 1 s( 1.03%)p26.48( 27.30%)d69.51( 71.67%) 0.0000 -0.0063 0.1013 0.0000 -0.0003 0.4929 0.0000 -0.0097 -0.1168 0.0000 0.0198 0.1264 -0.0210 0.6426 0.0090 0.0968 -0.0023 -0.0453 0.0078 0.0118 -0.0137 -0.5398 57. (0.00123) RY*( 4)Pt 1 s( 0.01%)p 1.00( 50.23%)d 0.99( 49.76%) 0.0000 0.0055 0.0066 0.0000 -0.0019 -0.6897 0.0000 -0.0049 -0.1617 0.0000 -0.0079 0.0201 -0.0137 0.6568 0.0025 -0.0794 -0.0020 -0.0040 0.0010 -0.1697 0.0040 0.1757 58. (0.00111) RY*( 5)Pt 1 s( 0.15%)p99.99( 28.46%)d99.99( 71.39%) 0.0000 0.0038 0.0391 0.0000 0.0023 0.0042 0.0000 -0.0179 0.0498 0.0000 -0.1131 0.5186 0.0021 0.0041 0.0012 0.1593 -0.0184 -0.7761 0.0012 0.1923 0.0040 0.2208 59. (0.00098) RY*( 6)Pt 1 s( 0.79%)p 4.26( 3.36%)d99.99( 95.86%) 0.0000 -0.0095 0.0882 0.0000 0.0028 -0.0376 0.0000 0.0003 -0.1538 0.0000 -0.0130 -0.0911 -0.0008 -0.1153 -0.0123 -0.8735 -0.0053 -0.3272 0.0057 -0.0205 -0.0043 -0.2730 60. (0.00084) RY*( 7)Pt 1 s( 1.09%)p62.85( 68.33%)d28.13( 30.58%) 0.0000 -0.0042 0.1042 0.0000 0.0077 -0.0643 0.0000 -0.0171 0.0781 0.0000 -0.0489 0.8187 0.0003 -0.0962 -0.0023 -0.2330 0.0000 0.4854 -0.0005 -0.0507 0.0041 -0.0641 61. (0.00083) RY*( 8)Pt 1 s( 0.27%)p31.43( 8.50%)d99.99( 91.23%) 0.0000 -0.0036 0.0519 0.0000 -0.0151 -0.1022 0.0000 0.0611 -0.2501 0.0000 -0.0129 0.0887 0.0103 -0.2724 0.0042 0.2595 0.0050 -0.1851 0.0203 -0.8073 -0.0027 -0.2901 62. (0.00035) RY*( 9)Pt 1 s( 94.62%)p 0.02( 1.70%)d 0.04( 3.68%) 0.0000 0.0043 0.9727 0.0000 0.0037 0.0331 0.0000 -0.0149 -0.0592 0.0000 0.0106 -0.1097 -0.0008 -0.0237 -0.0015 0.0518 0.0018 0.0360 -0.0049 0.0152 0.0041 0.1788 63. (0.00783) RY*( 1) P 2 s( 2.14%)p45.80( 97.86%) 0.0359 0.1417 -0.0107 -0.8282 0.0013 0.5353 -0.0042 -0.0780 64. (0.00630) RY*( 2) P 2 s( 0.00%)p 1.00(100.00%) 0.0025 0.0037 -0.0023 -0.0125 0.0070 -0.1639 0.0317 -0.9859 65. (0.00607) RY*( 3) P 2 s( 0.16%)p99.99( 99.84%) 0.0037 0.0395 0.0075 -0.5413 0.0219 -0.8270 -0.0038 0.1445 66. (0.00176) RY*( 4) P 2 s( 97.73%)p 0.02( 2.27%) -0.0109 0.9885 -0.0297 0.1404 0.0111 -0.0431 -0.0025 0.0092 67. (0.00771) RY*( 1) P 3 s( 1.68%)p58.45( 98.32%) 0.0361 0.1246 0.0093 0.5464 0.0058 0.8059 0.0037 -0.1872 68. (0.00634) RY*( 2) P 3 s( 0.09%)p99.99( 99.91%) 0.0036 0.0300 0.0010 0.1373 -0.0007 0.1301 -0.0332 0.9809 69. (0.00599) RY*( 3) P 3 s( 0.02%)p99.99( 99.98%) 0.0048 0.0149 -0.0166 0.8212 0.0176 -0.5685 0.0024 -0.0399 70. (0.00175) RY*( 4) P 3 s( 98.23%)p 0.02( 1.77%) -0.0106 0.9910 0.0239 -0.0851 0.0225 -0.0967 -0.0022 -0.0056 71. (0.00115) RY*( 1)Cl 4 s( 30.21%)p 2.31( 69.79%) 0.0008 0.5497 -0.0002 0.5003 0.0014 -0.3705 0.0074 -0.5570 72. (0.00021) RY*( 2)Cl 4 s( 3.86%)p24.90( 96.14%) -0.0007 0.1965 0.0017 0.6130 -0.0015 -0.0302 -0.0024 0.7646 73. (0.00010) RY*( 3)Cl 4 s( 0.01%)p99.99( 99.99%) -0.0002 0.0112 0.0001 -0.3763 -0.0006 -0.8881 0.0000 0.2638 74. (0.00003) RY*( 4)Cl 4 s( 65.91%)p 0.52( 34.09%) 75. (0.00096) RY*( 1)Cl 5 s( 28.56%)p 2.50( 71.44%) 0.0009 0.5344 0.0025 0.2904 0.0054 -0.6294 -0.0057 0.4835 76. (0.00026) RY*( 2)Cl 5 s( 4.32%)p22.14( 95.68%) -0.0007 0.2079 0.0013 0.8629 -0.0022 0.3202 0.0019 -0.3312 77. (0.00010) RY*( 3)Cl 5 s( 0.04%)p99.99( 99.96%) 0.0002 0.0196 0.0001 0.0557 0.0007 0.6344 -0.0001 0.7707 78. (0.00003) RY*( 4)Cl 5 s( 67.08%)p 0.49( 32.92%) 79. (0.00096) RY*( 1)Cl 6 s( 28.43%)p 2.52( 71.57%) 0.0008 0.5332 -0.0047 0.0025 0.0053 -0.8122 0.0038 -0.2364 80. (0.00027) RY*( 2)Cl 6 s( 4.95%)p19.22( 95.05%) -0.0007 0.2224 -0.0002 -0.9330 -0.0031 0.0628 -0.0010 0.2759 81. (0.00010) RY*( 3)Cl 6 s( 0.00%)p 1.00(100.00%) -0.0002 0.0067 0.0003 0.2584 -0.0005 -0.2651 0.0002 0.9289 82. (0.00003) RY*( 4)Cl 6 s( 66.61%)p 0.50( 33.39%) 83. (0.00106) RY*( 1)Cl 7 s( 28.39%)p 2.52( 71.61%) 0.0008 0.5328 -0.0025 0.7103 -0.0067 0.3910 -0.0018 0.2421 84. (0.00018) RY*( 2)Cl 7 s( 3.38%)p28.62( 96.62%) -0.0008 0.1837 0.0027 0.3623 0.0016 -0.9137 0.0009 0.0087 85. (0.00010) RY*( 3)Cl 7 s( 0.03%)p99.99( 99.97%) 86. (0.00003) RY*( 4)Cl 7 s( 68.20%)p 0.47( 31.80%) 87. (0.00110) RY*( 1)Cl 8 s( 28.46%)p 2.51( 71.54%) 0.0008 0.5335 0.0004 -0.3724 -0.0008 -0.3427 -0.0073 0.6777 88. (0.00021) RY*( 2)Cl 8 s( 2.87%)p33.87( 97.13%) -0.0006 0.1693 -0.0013 -0.4817 -0.0009 -0.5385 0.0029 -0.6703 89. (0.00010) RY*( 3)Cl 8 s( 0.02%)p99.99( 99.98%) 0.0000 0.0147 0.0003 0.7235 -0.0004 -0.6892 0.0003 0.0375 90. (0.00002) RY*( 4)Cl 8 s( 68.64%)p 0.46( 31.36%) 91. (0.00106) RY*( 1)Cl 9 s( 27.82%)p 2.59( 72.18%) 0.0007 0.5275 0.0047 -0.7827 -0.0044 0.0060 0.0041 -0.3303 92. (0.00018) RY*( 2)Cl 9 s( 3.84%)p25.05( 96.16%) -0.0008 0.1959 -0.0030 -0.0191 0.0000 -0.9191 -0.0010 0.3414 93. (0.00010) RY*( 3)Cl 9 s( 0.03%)p99.99( 99.97%) 94. (0.00003) RY*( 4)Cl 9 s( 68.31%)p 0.46( 31.69%) 95. (0.00811) RY*( 1) C 10 s( 13.49%)p 6.41( 86.51%) 0.0000 0.0303 0.3660 -0.0016 -0.4749 -0.0376 0.6297 -0.0019 0.4916 96. (0.00577) RY*( 2) C 10 s( 1.27%)p77.56( 98.73%) 0.0000 0.0411 0.1051 0.0080 -0.3697 -0.0336 0.3285 0.0105 -0.8611 97. (0.00274) RY*( 3) C 10 s( 18.55%)p 4.39( 81.45%) 0.0000 0.0062 0.4306 0.0254 0.7829 0.0003 0.4323 -0.0133 -0.1183 98. (0.00129) RY*( 4) C 10 s( 66.85%)p 0.50( 33.15%) 0.0000 -0.0249 0.8172 -0.0134 -0.1510 -0.0251 -0.5527 -0.0129 -0.0468 99. (0.00134) RY*( 1) H 11 s(100.00%) -0.0052 1.0000 100. (0.00590) RY*( 1) C 12 s( 0.21%)p99.99( 99.79%) 0.0000 -0.0005 0.0459 -0.0054 0.1153 0.0101 -0.2482 0.0132 -0.9606 101. (0.00458) RY*( 2) C 12 s( 16.75%)p 4.97( 83.25%) 0.0000 0.0473 0.4066 0.0172 0.2511 -0.0307 0.8592 0.0063 -0.1728 102. (0.00224) RY*( 3) C 12 s( 1.17%)p84.79( 98.83%) 0.0000 -0.0007 0.1080 -0.0365 -0.9602 -0.0008 0.1979 -0.0038 -0.1611 103. (0.00063) RY*( 4) C 12 s( 82.04%)p 0.22( 17.96%) 0.0000 -0.0217 0.9055 0.0179 -0.0051 -0.0150 -0.3975 0.0042 0.1452 104. (0.00088) RY*( 1) H 13 s(100.00%) -0.0025 1.0000 105. (0.00113) RY*( 1) H 14 s(100.00%) -0.0030 1.0000 106. (0.01574) RY*( 1) C 15 s( 17.77%)p 4.63( 82.23%) 0.0000 -0.0445 0.4192 0.0314 0.5155 -0.0162 -0.1863 -0.0349 -0.7206 107. (0.00644) RY*( 2) C 15 s( 1.88%)p52.19( 98.12%) 0.0000 0.0171 0.1360 0.0247 -0.8479 -0.0041 -0.1592 -0.0008 -0.4861 108. (0.00486) RY*( 3) C 15 s( 0.03%)p99.99( 99.97%) 0.0000 0.0169 0.0016 0.0024 -0.0266 -0.0154 0.9629 0.0015 -0.2677 109. (0.00109) RY*( 4) C 15 s( 80.12%)p 0.25( 19.88%) 0.0000 0.0124 0.8950 0.0336 -0.1131 -0.0215 0.1099 -0.0304 0.4140 110. (0.00151) RY*( 1) N 16 s( 88.70%)p 0.13( 11.30%) 0.0000 -0.0262 0.9414 -0.0358 -0.1554 0.0153 -0.0148 0.0450 0.2918 111. (0.00048) RY*( 2) N 16 s( 1.98%)p49.50( 98.02%) 0.0000 0.0005 0.1407 -0.0047 0.1955 0.0139 0.9212 0.0043 -0.3051 112. (0.00023) RY*( 3) N 16 s( 6.34%)p14.78( 93.66%) 0.0000 0.0266 0.2504 -0.0097 0.8155 0.0054 -0.3416 0.0188 -0.3928 113. (0.00010) RY*( 4) N 16 s( 2.68%)p36.28( 97.32%) 0.0000 0.0087 0.1635 -0.0178 -0.5215 0.0027 -0.1848 0.0015 -0.8165 114. (0.19328) BD*( 1) P 2 -Cl 4 ( 63.11%) 0.7944* P 2 s( 4.23%)p22.64( 95.77%) 0.2048 0.0188 0.4957 0.0055 -0.3938 -0.0089 -0.7457 -0.0259 ( 36.89%) -0.6073*Cl 4 s( 8.06%)p11.41( 91.94%) 0.2838 -0.0037 -0.3667 -0.0011 0.3532 0.0019 0.8125 0.0063 115. (0.21441) BD*( 1) P 2 -Cl 5 ( 62.78%) 0.7924* P 2 s( 4.01%)p23.91( 95.99%) -0.1994 -0.0193 -0.2456 0.0048 0.7309 0.0121 -0.6040 -0.0164 ( 37.22%) -0.6101*Cl 5 s( 7.89%)p11.67( 92.11%) -0.2809 0.0038 0.0987 -0.0007 -0.7140 -0.0051 0.6336 0.0049 116. (0.20457) BD*( 1) P 2 -Cl 7 ( 63.15%) 0.7946* P 2 s( 4.35%)p21.97( 95.65%) 0.2078 0.0189 0.7639 0.0113 0.5434 0.0160 0.2779 0.0088 ( 36.85%) -0.6071*Cl 7 s( 7.93%)p11.61( 92.07%) 0.2815 -0.0035 -0.6606 -0.0030 -0.6365 -0.0055 -0.2814 -0.0019 117. (0.20352) BD*( 1) P 3 -Cl 6 ( 62.94%) 0.7933* P 3 s( 4.19%)p22.89( 95.81%) -0.2037 -0.0190 -0.1050 -0.0102 0.9160 0.0150 0.3281 0.0126 ( 37.06%) -0.6088*Cl 6 s( 7.95%)p11.58( 92.05%) -0.2819 0.0038 0.2358 0.0030 -0.8542 -0.0056 -0.3678 -0.0030 118. (0.18967) BD*( 1) P 3 -Cl 8 ( 62.77%) 0.7923* P 3 s( 4.47%)p21.37( 95.53%) -0.2105 -0.0198 0.3777 0.0042 0.3007 0.0005 -0.8493 -0.0282 ( 37.23%) -0.6101*Cl 8 s( 8.08%)p11.38( 91.92%) -0.2842 0.0035 -0.2777 -0.0009 -0.1973 -0.0002 0.8962 0.0066 119. (0.19966) BD*( 1) P 3 -Cl 9 ( 62.98%) 0.7936* P 3 s( 4.52%)p21.14( 95.48%) -0.2116 -0.0197 0.8812 0.0161 -0.0937 -0.0068 0.4112 0.0130 ( 37.02%) -0.6084*Cl 9 s( 7.92%)p11.62( 92.08%) -0.2814 0.0037 -0.8176 -0.0048 0.2150 0.0030 -0.4539 -0.0035 120. (0.02276) BD*( 1) C 10 - H 11 ( 35.77%) 0.5981* C 10 s( 31.34%)p 2.19( 68.66%) 0.0007 -0.5596 0.0150 0.3645 -0.0149 0.1250 0.0202 0.7332 -0.0033 ( 64.23%) -0.8014* H 11 s(100.00%) -1.0000 -0.0052 121. (0.01228) BD*( 1) C 10 - C 12 ( 48.32%) 0.6951* C 10 s( 33.09%)p 2.02( 66.91%) 0.0004 -0.5751 -0.0118 -0.7681 0.0124 -0.2779 0.0380 -0.0104 -0.0161 ( 51.68%) -0.7189* C 12 s( 32.22%)p 2.10( 67.78%) 0.0000 -0.5674 -0.0169 0.8201 -0.0251 -0.0234 0.0260 0.0568 -0.0143 122. (0.40456) BD*( 2) C 10 - C 12 ( 46.92%) 0.6850* C 10 s( 4.20%)p22.83( 95.80%) -0.0019 0.2024 -0.0313 0.1820 0.0354 -0.9334 -0.0340 0.2256 0.0186 ( 53.08%) -0.7285* C 12 s( 3.61%)p26.66( 96.39%) -0.0016 0.1881 -0.0275 0.0886 -0.0127 -0.9552 -0.0315 0.2059 -0.0025 123. (0.03404) BD*( 1) C 10 - C 15 ( 48.76%) 0.6983* C 10 s( 31.22%)p 2.20( 68.78%) 0.0004 -0.5585 -0.0184 0.4931 -0.0226 -0.1809 0.0162 -0.6411 -0.0092 ( 51.24%) -0.7158* C 15 s( 53.41%)p 0.87( 46.59%) 0.0001 -0.7296 0.0421 -0.4154 -0.0249 0.1971 0.0157 0.5037 0.0007 124. (0.01227) BD*( 1) C 12 - H 13 ( 37.31%) 0.6109* C 12 s( 31.82%)p 2.14( 68.18%) 0.0007 -0.5641 0.0034 -0.4388 0.0194 -0.0026 0.0288 0.6986 0.0074 ( 62.69%) -0.7917* H 13 s(100.00%) -1.0000 -0.0025 125. (0.01223) BD*( 1) C 12 - H 14 ( 37.11%) 0.6092* C 12 s( 32.18%)p 2.11( 67.82%) 0.0005 -0.5673 0.0035 -0.3537 0.0238 -0.2928 0.0217 -0.6828 -0.0127 ( 62.89%) -0.7930* H 14 s(100.00%) -1.0000 -0.0030 126. (0.00920) BD*( 1) C 15 - N 16 ( 58.61%) 0.7656* C 15 s( 46.69%)p 1.14( 53.31%) 0.0000 -0.6813 -0.0522 0.4416 -0.0311 -0.1712 0.0178 -0.5535 0.0347 ( 41.39%) -0.6434* N 16 s( 43.40%)p 1.30( 56.60%) 0.0000 -0.6561 -0.0597 -0.4721 0.0115 0.2545 -0.0060 0.5273 -0.0129 127. (0.02587) BD*( 2) C 15 - N 16 ( 53.79%) 0.7334* C 15 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0009 -0.0071 0.7928 0.0151 0.2396 0.0036 0.5600 0.0078 ( 46.21%) -0.6798* N 16 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0080 -0.0010 0.7824 -0.0102 0.2447 -0.0028 0.5724 -0.0083 128. (0.07180) BD*( 3) C 15 - N 16 ( 54.01%) 0.7349* C 15 s( 0.10%)p99.99( 99.90%) -0.0001 0.0291 0.0118 -0.0334 -0.0022 0.9346 0.0135 -0.3525 -0.0054 ( 45.99%) -0.6781* N 16 s( 0.09%)p99.99( 99.91%) 0.0000 0.0295 0.0033 0.0061 -0.0004 0.9161 -0.0105 -0.3996 0.0058 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) P 2 -Cl 4 145.8 317.7 140.2 321.2 6.0 32.0 136.0 2.4 2. BD ( 1) P 2 -Cl 5 49.3 280.9 51.5 288.0 5.8 131.3 97.8 2.5 3. BD ( 1) P 2 -Cl 7 73.0 41.5 73.3 35.8 5.5 107.1 224.1 2.4 4. BD ( 1) P 3 -Cl 6 111.9 282.9 110.0 277.1 5.8 67.4 105.5 2.5 5. BD ( 1) P 3 -Cl 8 23.1 216.4 29.0 218.3 5.9 159.3 35.3 2.4 6. BD ( 1) P 3 -Cl 9 117.4 167.9 115.2 173.6 5.6 61.7 345.2 2.5 7. BD ( 1) C 10 - H 11 153.0 189.4 152.6 202.6 6.0 -- -- -- 8. BD ( 1) C 10 - C 12 87.8 9.1 88.1 17.6 8.6 93.1 180.2 8.9 9. BD ( 2) C 10 - C 12 87.8 9.1 76.2 282.7 86.0 78.4 274.4 85.9 10. BD ( 1) C 10 - C 15 41.8 155.6 37.5 160.7 5.4 135.9 334.2 2.5 11. BD ( 1) C 12 - H 13 149.1 10.3 149.2 356.4 7.1 -- -- -- 12. BD ( 1) C 12 - H 14 36.4 45.9 31.5 39.4 6.0 -- -- -- 13. BD ( 1) C 15 - N 16 43.0 155.0 40.2 159.5 4.1 134.5 331.7 3.5 14. BD ( 2) C 15 - N 16 43.0 155.0 123.9 196.8 89.2 124.9 197.4 89.7 15. BD ( 3) C 15 - N 16 43.0 155.0 110.7 92.1 88.1 113.5 89.6 88.2 30. LP*( 7)Pt 1 -- -- 89.4 21.5 -- -- -- -- 31. LP*( 8)Pt 1 -- -- 101.7 111.8 -- -- -- -- 36. LP ( 2)Cl 4 -- -- 121.6 165.8 -- -- -- -- 37. LP ( 3)Cl 4 -- -- 103.0 67.6 -- -- -- -- 39. LP ( 2)Cl 5 -- -- 80.9 183.5 -- -- -- -- 40. LP ( 3)Cl 5 -- -- 42.0 83.1 -- -- -- -- 42. LP ( 2)Cl 6 -- -- 101.0 16.9 -- -- -- -- 43. LP ( 3)Cl 6 -- -- 155.3 132.1 -- -- -- -- 45. LP ( 2)Cl 7 -- -- 94.2 129.7 -- -- -- -- 46. LP ( 3)Cl 7 -- -- 17.5 206.7 -- -- -- -- 48. LP ( 2)Cl 8 -- -- 66.6 44.2 -- -- -- -- 49. LP ( 3)Cl 8 -- -- 92.8 133.0 -- -- -- -- 51. LP ( 2)Cl 9 -- -- 104.9 70.4 -- -- -- -- 52. LP ( 3)Cl 9 -- -- 148.2 314.7 -- -- -- -- 53. LP ( 1) N 16 -- -- 42.7 155.0 -- -- -- -- 114. BD*( 1) P 2 -Cl 4 145.8 317.7 140.2 321.2 6.0 32.0 136.0 2.4 115. BD*( 1) P 2 -Cl 5 49.3 280.9 51.5 288.0 5.8 131.3 97.8 2.5 116. BD*( 1) P 2 -Cl 7 73.0 41.5 73.3 35.8 5.5 107.1 224.1 2.4 117. BD*( 1) P 3 -Cl 6 111.9 282.9 110.0 277.1 5.8 67.4 105.5 2.5 118. BD*( 1) P 3 -Cl 8 23.1 216.4 29.0 218.3 5.9 159.3 35.3 2.4 119. BD*( 1) P 3 -Cl 9 117.4 167.9 115.2 173.6 5.6 61.7 345.2 2.5 122. BD*( 2) C 10 - C 12 87.8 9.1 76.2 282.7 86.0 78.4 274.4 85.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 16. CR ( 1)Pt 1 / 29. LP*( 6)Pt 1 14.01 3.91 0.238 19. CR ( 4)Pt 1 / 32. LP*( 9)Pt 1 1.84 2.19 0.057 24. LP ( 1)Pt 1 / 29. LP*( 6)Pt 1 0.76 0.34 0.016 24. LP ( 1)Pt 1 / 31. LP*( 8)Pt 1 0.51 0.54 0.015 27. LP ( 4)Pt 1 / 29. LP*( 6)Pt 1 0.99 0.38 0.019 27. LP ( 4)Pt 1 / 62. RY*( 9)Pt 1 0.65 4.13 0.048 29. LP*( 6)Pt 1 / 31. LP*( 8)Pt 1 12.78 0.20 0.081 29. LP*( 6)Pt 1 / 54. RY*( 1)Pt 1 2.54 0.61 0.073 29. LP*( 6)Pt 1 / 62. RY*( 9)Pt 1 20.22 3.75 0.512 30. LP*( 7)Pt 1 / 55. RY*( 2)Pt 1 2.31 0.26 0.075 30. LP*( 7)Pt 1 / 56. RY*( 3)Pt 1 1.74 0.33 0.073 31. LP*( 8)Pt 1 / 54. RY*( 1)Pt 1 0.63 0.41 0.052 31. LP*( 8)Pt 1 / 60. RY*( 7)Pt 1 0.50 0.04 0.014 from unit 1 to unit 2 16. CR ( 1)Pt 1 / 63. RY*( 1) P 2 1.79 4.65 0.081 16. CR ( 1)Pt 1 /114. BD*( 1) P 2 -Cl 4 3.15 3.77 0.102 16. CR ( 1)Pt 1 /115. BD*( 1) P 2 -Cl 5 4.60 3.77 0.124 16. CR ( 1)Pt 1 /116. BD*( 1) P 2 -Cl 7 2.69 3.77 0.095 17. CR ( 2)Pt 1 / 63. RY*( 1) P 2 0.39 2.95 0.030 17. CR ( 2)Pt 1 / 66. RY*( 4) P 2 0.08 13.44 0.030 17. CR ( 2)Pt 1 /114. BD*( 1) P 2 -Cl 4 0.95 2.08 0.042 17. CR ( 2)Pt 1 /115. BD*( 1) P 2 -Cl 5 2.21 2.07 0.064 17. CR ( 2)Pt 1 /116. BD*( 1) P 2 -Cl 7 0.44 2.07 0.028 18. CR ( 3)Pt 1 / 63. RY*( 1) P 2 0.06 2.95 0.012 18. CR ( 3)Pt 1 / 65. RY*( 3) P 2 0.10 2.83 0.015 18. CR ( 3)Pt 1 /114. BD*( 1) P 2 -Cl 4 0.12 2.07 0.015 18. CR ( 3)Pt 1 /115. BD*( 1) P 2 -Cl 5 0.06 2.07 0.011 18. CR ( 3)Pt 1 /116. BD*( 1) P 2 -Cl 7 1.03 2.07 0.043 19. CR ( 4)Pt 1 / 64. RY*( 2) P 2 0.11 2.77 0.016 19. CR ( 4)Pt 1 /114. BD*( 1) P 2 -Cl 4 0.68 2.06 0.035 19. CR ( 4)Pt 1 /115. BD*( 1) P 2 -Cl 5 0.07 2.06 0.011 24. LP ( 1)Pt 1 / 63. RY*( 1) P 2 1.84 1.08 0.040 24. LP ( 1)Pt 1 / 66. RY*( 4) P 2 1.48 11.58 0.117 24. LP ( 1)Pt 1 / 71. RY*( 1)Cl 4 0.21 4.23 0.027 24. LP ( 1)Pt 1 / 75. RY*( 1)Cl 5 0.29 4.07 0.031 24. LP ( 1)Pt 1 / 78. RY*( 4)Cl 5 0.05 4.17 0.013 24. LP ( 1)Pt 1 / 83. RY*( 1)Cl 7 0.36 4.24 0.035 24. LP ( 1)Pt 1 / 86. RY*( 4)Cl 7 0.08 4.25 0.017 25. LP ( 2)Pt 1 /114. BD*( 1) P 2 -Cl 4 1.97 0.22 0.019 25. LP ( 2)Pt 1 /115. BD*( 1) P 2 -Cl 5 0.52 0.21 0.010 25. LP ( 2)Pt 1 /116. BD*( 1) P 2 -Cl 7 0.42 0.22 0.009 26. LP ( 3)Pt 1 / 64. RY*( 2) P 2 0.13 0.92 0.010 26. LP ( 3)Pt 1 /114. BD*( 1) P 2 -Cl 4 5.07 0.21 0.030 26. LP ( 3)Pt 1 /115. BD*( 1) P 2 -Cl 5 1.36 0.21 0.016 26. LP ( 3)Pt 1 /116. BD*( 1) P 2 -Cl 7 0.85 0.21 0.012 27. LP ( 4)Pt 1 / 63. RY*( 1) P 2 0.13 1.12 0.011 27. LP ( 4)Pt 1 / 66. RY*( 4) P 2 0.79 11.61 0.089 27. LP ( 4)Pt 1 / 76. RY*( 2)Cl 5 0.09 1.23 0.010 27. LP ( 4)Pt 1 / 78. RY*( 4)Cl 5 0.06 4.20 0.015 27. LP ( 4)Pt 1 / 83. RY*( 1)Cl 7 0.18 4.27 0.026 27. LP ( 4)Pt 1 / 86. RY*( 4)Cl 7 0.10 4.29 0.019 27. LP ( 4)Pt 1 /114. BD*( 1) P 2 -Cl 4 0.14 0.24 0.005 27. LP ( 4)Pt 1 /115. BD*( 1) P 2 -Cl 5 6.72 0.24 0.036 27. LP ( 4)Pt 1 /116. BD*( 1) P 2 -Cl 7 3.87 0.24 0.028 28. LP ( 5)Pt 1 / 63. RY*( 1) P 2 2.91 1.11 0.055 28. LP ( 5)Pt 1 / 65. RY*( 3) P 2 0.27 0.98 0.016 28. LP ( 5)Pt 1 / 66. RY*( 4) P 2 5.76 11.60 0.253 28. LP ( 5)Pt 1 / 71. RY*( 1)Cl 4 0.56 4.26 0.048 28. LP ( 5)Pt 1 / 75. RY*( 1)Cl 5 0.44 4.09 0.042 28. LP ( 5)Pt 1 / 76. RY*( 2)Cl 5 0.06 1.22 0.008 28. LP ( 5)Pt 1 / 83. RY*( 1)Cl 7 0.50 4.26 0.045 28. LP ( 5)Pt 1 /114. BD*( 1) P 2 -Cl 4 0.64 0.23 0.011 28. LP ( 5)Pt 1 /115. BD*( 1) P 2 -Cl 5 0.67 0.23 0.011 28. LP ( 5)Pt 1 /116. BD*( 1) P 2 -Cl 7 1.72 0.23 0.018 29. LP*( 6)Pt 1 / 63. RY*( 1) P 2 0.38 0.74 0.031 29. LP*( 6)Pt 1 / 66. RY*( 4) P 2 15.67 11.23 0.779 29. LP*( 6)Pt 1 / 71. RY*( 1)Cl 4 0.08 3.89 0.033 29. LP*( 6)Pt 1 / 72. RY*( 2)Cl 4 2.11 0.84 0.078 29. LP*( 6)Pt 1 / 74. RY*( 4)Cl 4 0.08 3.81 0.032 29. LP*( 6)Pt 1 / 75. RY*( 1)Cl 5 0.09 3.72 0.033 29. LP*( 6)Pt 1 / 76. RY*( 2)Cl 5 1.44 0.85 0.065 29. LP*( 6)Pt 1 / 77. RY*( 3)Cl 5 0.09 0.70 0.015 29. LP*( 6)Pt 1 / 78. RY*( 4)Cl 5 0.15 3.82 0.045 29. LP*( 6)Pt 1 / 83. RY*( 1)Cl 7 0.07 3.89 0.030 29. LP*( 6)Pt 1 / 84. RY*( 2)Cl 7 0.77 0.84 0.047 29. LP*( 6)Pt 1 / 86. RY*( 4)Cl 7 0.06 3.91 0.028 30. LP*( 7)Pt 1 / 63. RY*( 1) P 2 2.19 0.51 0.099 30. LP*( 7)Pt 1 / 65. RY*( 3) P 2 2.37 0.39 0.091 30. LP*( 7)Pt 1 / 66. RY*( 4) P 2 5.42 11.00 0.741 30. LP*( 7)Pt 1 / 71. RY*( 1)Cl 4 0.35 3.66 0.108 30. LP*( 7)Pt 1 / 75. RY*( 1)Cl 5 0.10 3.49 0.057 30. LP*( 7)Pt 1 / 78. RY*( 4)Cl 5 0.12 3.59 0.063 30. LP*( 7)Pt 1 / 83. RY*( 1)Cl 7 0.74 3.66 0.158 30. LP*( 7)Pt 1 / 84. RY*( 2)Cl 7 0.06 0.61 0.019 31. LP*( 8)Pt 1 / 63. RY*( 1) P 2 2.96 0.54 0.128 31. LP*( 8)Pt 1 / 65. RY*( 3) P 2 0.13 0.42 0.024 31. LP*( 8)Pt 1 / 66. RY*( 4) P 2 5.32 11.04 0.789 31. LP*( 8)Pt 1 / 71. RY*( 1)Cl 4 0.19 3.69 0.087 31. LP*( 8)Pt 1 / 72. RY*( 2)Cl 4 0.14 0.64 0.031 31. LP*( 8)Pt 1 / 73. RY*( 3)Cl 4 0.06 0.50 0.017 31. LP*( 8)Pt 1 / 74. RY*( 4)Cl 4 0.05 3.61 0.045 31. LP*( 8)Pt 1 / 75. RY*( 1)Cl 5 0.32 3.53 0.110 31. LP*( 8)Pt 1 / 83. RY*( 1)Cl 7 0.11 3.70 0.065 31. LP*( 8)Pt 1 / 86. RY*( 4)Cl 7 0.08 3.71 0.056 from unit 1 to unit 3 16. CR ( 1)Pt 1 / 67. RY*( 1) P 3 1.70 4.61 0.079 16. CR ( 1)Pt 1 /117. BD*( 1) P 3 -Cl 6 4.00 3.77 0.116 16. CR ( 1)Pt 1 /118. BD*( 1) P 3 -Cl 8 3.29 3.78 0.104 16. CR ( 1)Pt 1 /119. BD*( 1) P 3 -Cl 9 2.53 3.78 0.092 17. CR ( 2)Pt 1 / 67. RY*( 1) P 3 0.25 2.91 0.024 17. CR ( 2)Pt 1 /117. BD*( 1) P 3 -Cl 6 1.55 2.07 0.053 17. CR ( 2)Pt 1 /118. BD*( 1) P 3 -Cl 8 0.58 2.08 0.032 17. CR ( 2)Pt 1 /119. BD*( 1) P 3 -Cl 9 0.07 2.08 0.011 18. CR ( 3)Pt 1 / 67. RY*( 1) P 3 0.22 2.91 0.023 18. CR ( 3)Pt 1 / 69. RY*( 3) P 3 0.08 2.82 0.013 18. CR ( 3)Pt 1 / 70. RY*( 4) P 3 0.07 13.53 0.028 18. CR ( 3)Pt 1 /117. BD*( 1) P 3 -Cl 6 0.37 2.07 0.026 18. CR ( 3)Pt 1 /118. BD*( 1) P 3 -Cl 8 0.90 2.08 0.040 18. CR ( 3)Pt 1 /119. BD*( 1) P 3 -Cl 9 1.15 2.08 0.046 19. CR ( 4)Pt 1 / 68. RY*( 2) P 3 0.12 2.78 0.016 19. CR ( 4)Pt 1 /117. BD*( 1) P 3 -Cl 6 0.17 2.06 0.017 19. CR ( 4)Pt 1 /118. BD*( 1) P 3 -Cl 8 0.32 2.07 0.024 19. CR ( 4)Pt 1 /119. BD*( 1) P 3 -Cl 9 0.18 2.06 0.018 24. LP ( 1)Pt 1 / 67. RY*( 1) P 3 1.55 1.04 0.036 24. LP ( 1)Pt 1 / 70. RY*( 4) P 3 1.28 11.66 0.109 24. LP ( 1)Pt 1 / 79. RY*( 1)Cl 6 0.26 4.08 0.029 24. LP ( 1)Pt 1 / 87. RY*( 1)Cl 8 0.21 4.10 0.026 24. LP ( 1)Pt 1 / 90. RY*( 4)Cl 8 0.05 4.27 0.013 24. LP ( 1)Pt 1 / 91. RY*( 1)Cl 9 0.33 4.21 0.033 24. LP ( 1)Pt 1 / 94. RY*( 4)Cl 9 0.09 4.27 0.017 25. LP ( 2)Pt 1 / 68. RY*( 2) P 3 0.08 0.94 0.008 25. LP ( 2)Pt 1 /117. BD*( 1) P 3 -Cl 6 1.08 0.22 0.014 25. LP ( 2)Pt 1 /118. BD*( 1) P 3 -Cl 8 3.32 0.22 0.025 25. LP ( 2)Pt 1 /119. BD*( 1) P 3 -Cl 9 0.49 0.22 0.010 26. LP ( 3)Pt 1 / 68. RY*( 2) P 3 0.09 0.93 0.008 26. LP ( 3)Pt 1 /117. BD*( 1) P 3 -Cl 6 0.87 0.21 0.012 26. LP ( 3)Pt 1 /118. BD*( 1) P 3 -Cl 8 3.16 0.22 0.024 26. LP ( 3)Pt 1 /119. BD*( 1) P 3 -Cl 9 0.61 0.22 0.011 27. LP ( 4)Pt 1 / 67. RY*( 1) P 3 0.09 1.08 0.009 27. LP ( 4)Pt 1 / 70. RY*( 4) P 3 0.67 11.70 0.082 27. LP ( 4)Pt 1 / 80. RY*( 2)Cl 6 0.09 1.25 0.010 27. LP ( 4)Pt 1 / 82. RY*( 4)Cl 6 0.05 4.19 0.014 27. LP ( 4)Pt 1 / 91. RY*( 1)Cl 9 0.18 4.25 0.026 27. LP ( 4)Pt 1 / 94. RY*( 4)Cl 9 0.10 4.31 0.019 27. LP ( 4)Pt 1 /117. BD*( 1) P 3 -Cl 6 5.84 0.24 0.034 27. LP ( 4)Pt 1 /118. BD*( 1) P 3 -Cl 8 0.23 0.25 0.007 27. LP ( 4)Pt 1 /119. BD*( 1) P 3 -Cl 9 3.71 0.25 0.027 28. LP ( 5)Pt 1 / 67. RY*( 1) P 3 2.56 1.06 0.051 28. LP ( 5)Pt 1 / 68. RY*( 2) P 3 0.12 0.95 0.010 28. LP ( 5)Pt 1 / 69. RY*( 3) P 3 0.10 0.98 0.010 28. LP ( 5)Pt 1 / 70. RY*( 4) P 3 5.90 11.69 0.257 28. LP ( 5)Pt 1 / 79. RY*( 1)Cl 6 0.58 4.10 0.048 28. LP ( 5)Pt 1 / 80. RY*( 2)Cl 6 0.07 1.24 0.009 28. LP ( 5)Pt 1 / 87. RY*( 1)Cl 8 0.56 4.12 0.047 28. LP ( 5)Pt 1 / 91. RY*( 1)Cl 9 0.53 4.23 0.046 28. LP ( 5)Pt 1 /117. BD*( 1) P 3 -Cl 6 0.48 0.23 0.010 28. LP ( 5)Pt 1 /118. BD*( 1) P 3 -Cl 8 0.69 0.24 0.012 28. LP ( 5)Pt 1 /119. BD*( 1) P 3 -Cl 9 1.49 0.23 0.017 29. LP*( 6)Pt 1 / 67. RY*( 1) P 3 0.11 0.70 0.016 29. LP*( 6)Pt 1 / 68. RY*( 2) P 3 0.06 0.58 0.011 29. LP*( 6)Pt 1 / 69. RY*( 3) P 3 0.11 0.61 0.015 29. LP*( 6)Pt 1 / 70. RY*( 4) P 3 13.74 11.32 0.732 29. LP*( 6)Pt 1 / 79. RY*( 1)Cl 6 0.08 3.73 0.032 29. LP*( 6)Pt 1 / 80. RY*( 2)Cl 6 1.27 0.87 0.062 29. LP*( 6)Pt 1 / 81. RY*( 3)Cl 6 0.10 0.69 0.015 29. LP*( 6)Pt 1 / 82. RY*( 4)Cl 6 0.11 3.81 0.038 29. LP*( 6)Pt 1 / 88. RY*( 2)Cl 8 1.93 0.79 0.073 29. LP*( 6)Pt 1 / 90. RY*( 4)Cl 8 0.15 3.93 0.045 29. LP*( 6)Pt 1 / 91. RY*( 1)Cl 9 0.06 3.87 0.029 29. LP*( 6)Pt 1 / 92. RY*( 2)Cl 9 0.40 0.86 0.034 29. LP*( 6)Pt 1 / 94. RY*( 4)Cl 9 0.07 3.93 0.030 30. LP*( 7)Pt 1 / 67. RY*( 1) P 3 3.33 0.47 0.118 30. LP*( 7)Pt 1 / 68. RY*( 2) P 3 0.43 0.35 0.037 30. LP*( 7)Pt 1 / 69. RY*( 3) P 3 0.78 0.38 0.051 30. LP*( 7)Pt 1 / 70. RY*( 4) P 3 9.47 11.09 0.983 30. LP*( 7)Pt 1 / 79. RY*( 1)Cl 6 0.32 3.50 0.102 30. LP*( 7)Pt 1 / 82. RY*( 4)Cl 6 0.11 3.58 0.060 30. LP*( 7)Pt 1 / 87. RY*( 1)Cl 8 0.47 3.52 0.123 30. LP*( 7)Pt 1 / 90. RY*( 4)Cl 8 0.08 3.69 0.054 30. LP*( 7)Pt 1 / 91. RY*( 1)Cl 9 0.82 3.63 0.166 30. LP*( 7)Pt 1 / 92. RY*( 2)Cl 9 0.12 0.63 0.026 31. LP*( 8)Pt 1 / 67. RY*( 1) P 3 1.21 0.50 0.079 31. LP*( 8)Pt 1 / 69. RY*( 3) P 3 0.94 0.42 0.063 31. LP*( 8)Pt 1 / 70. RY*( 4) P 3 1.75 11.12 0.455 31. LP*( 8)Pt 1 / 79. RY*( 1)Cl 6 0.17 3.54 0.081 31. LP*( 8)Pt 1 / 87. RY*( 1)Cl 8 0.06 3.56 0.048 31. LP*( 8)Pt 1 / 88. RY*( 2)Cl 8 0.06 0.60 0.019 31. LP*( 8)Pt 1 / 89. RY*( 3)Cl 8 0.07 0.50 0.019 31. LP*( 8)Pt 1 / 94. RY*( 4)Cl 9 0.05 3.73 0.047 from unit 1 to unit 4 16. CR ( 1)Pt 1 / 95. RY*( 1) C 10 0.15 4.41 0.023 16. CR ( 1)Pt 1 /101. RY*( 2) C 12 0.29 4.35 0.032 16. CR ( 1)Pt 1 /123. BD*( 1) C 10 - C 15 0.35 4.32 0.035 16. CR ( 1)Pt 1 /126. BD*( 1) C 15 - N 16 0.08 4.66 0.017 17. CR ( 2)Pt 1 /121. BD*( 1) C 10 - C 12 0.05 2.58 0.010 17. CR ( 2)Pt 1 /122. BD*( 2) C 10 - C 12 3.21 2.12 0.082 18. CR ( 3)Pt 1 /122. BD*( 2) C 10 - C 12 0.19 2.12 0.020 19. CR ( 4)Pt 1 /120. BD*( 1) C 10 - H 11 0.18 2.63 0.019 19. CR ( 4)Pt 1 /123. BD*( 1) C 10 - C 15 0.19 2.61 0.020 19. CR ( 4)Pt 1 /124. BD*( 1) C 12 - H 13 0.17 2.63 0.019 19. CR ( 4)Pt 1 /125. BD*( 1) C 12 - H 14 0.18 2.63 0.020 24. LP ( 1)Pt 1 / 95. RY*( 1) C 10 0.73 0.84 0.022 24. LP ( 1)Pt 1 / 96. RY*( 2) C 10 0.30 0.87 0.014 24. LP ( 1)Pt 1 / 97. RY*( 3) C 10 0.39 0.86 0.016 24. LP ( 1)Pt 1 / 98. RY*( 4) C 10 0.16 1.13 0.012 24. LP ( 1)Pt 1 /101. RY*( 2) C 12 0.82 0.79 0.023 24. LP ( 1)Pt 1 /102. RY*( 3) C 12 0.07 0.64 0.006 24. LP ( 1)Pt 1 /103. RY*( 4) C 12 0.17 1.15 0.012 24. LP ( 1)Pt 1 /120. BD*( 1) C 10 - H 11 0.05 0.78 0.006 24. LP ( 1)Pt 1 /123. BD*( 1) C 10 - C 15 0.12 0.75 0.008 24. LP ( 1)Pt 1 /124. BD*( 1) C 12 - H 13 0.06 0.77 0.006 24. LP ( 1)Pt 1 /125. BD*( 1) C 12 - H 14 0.11 0.78 0.008 24. LP ( 1)Pt 1 /127. BD*( 2) C 15 - N 16 0.10 0.38 0.006 24. LP ( 1)Pt 1 /128. BD*( 3) C 15 - N 16 0.07 0.38 0.005 25. LP ( 2)Pt 1 / 95. RY*( 1) C 10 0.37 0.85 0.016 25. LP ( 2)Pt 1 / 96. RY*( 2) C 10 0.14 0.88 0.010 25. LP ( 2)Pt 1 /100. RY*( 1) C 12 0.66 0.74 0.020 25. LP ( 2)Pt 1 /108. RY*( 3) C 15 0.14 0.75 0.009 25. LP ( 2)Pt 1 /120. BD*( 1) C 10 - H 11 0.62 0.79 0.020 25. LP ( 2)Pt 1 /123. BD*( 1) C 10 - C 15 0.56 0.76 0.019 25. LP ( 2)Pt 1 /124. BD*( 1) C 12 - H 13 0.71 0.78 0.021 25. LP ( 2)Pt 1 /125. BD*( 1) C 12 - H 14 0.70 0.79 0.021 25. LP ( 2)Pt 1 /128. BD*( 3) C 15 - N 16 0.23 0.39 0.008 26. LP ( 3)Pt 1 / 95. RY*( 1) C 10 0.24 0.85 0.013 26. LP ( 3)Pt 1 / 96. RY*( 2) C 10 0.24 0.88 0.013 26. LP ( 3)Pt 1 /100. RY*( 1) C 12 0.45 0.74 0.017 26. LP ( 3)Pt 1 /108. RY*( 3) C 15 0.17 0.74 0.010 26. LP ( 3)Pt 1 /120. BD*( 1) C 10 - H 11 0.12 0.79 0.009 26. LP ( 3)Pt 1 /123. BD*( 1) C 10 - C 15 0.15 0.76 0.010 26. LP ( 3)Pt 1 /128. BD*( 3) C 15 - N 16 0.22 0.39 0.008 27. LP ( 4)Pt 1 / 95. RY*( 1) C 10 0.89 0.88 0.026 27. LP ( 4)Pt 1 / 96. RY*( 2) C 10 0.77 0.91 0.025 27. LP ( 4)Pt 1 /101. RY*( 2) C 12 0.78 0.82 0.024 27. LP ( 4)Pt 1 /128. BD*( 3) C 15 - N 16 0.16 0.42 0.007 28. LP ( 5)Pt 1 / 95. RY*( 1) C 10 0.66 0.87 0.023 28. LP ( 5)Pt 1 / 96. RY*( 2) C 10 0.33 0.90 0.017 28. LP ( 5)Pt 1 / 97. RY*( 3) C 10 0.94 0.88 0.028 28. LP ( 5)Pt 1 /101. RY*( 2) C 12 2.02 0.81 0.039 28. LP ( 5)Pt 1 /102. RY*( 3) C 12 0.97 0.66 0.025 28. LP ( 5)Pt 1 /103. RY*( 4) C 12 0.12 1.17 0.012 28. LP ( 5)Pt 1 /108. RY*( 3) C 15 0.14 0.76 0.010 28. LP ( 5)Pt 1 /120. BD*( 1) C 10 - H 11 0.18 0.80 0.012 28. LP ( 5)Pt 1 /121. BD*( 1) C 10 - C 12 0.10 0.73 0.008 28. LP ( 5)Pt 1 /122. BD*( 2) C 10 - C 12 54.16 0.28 0.111 28. LP ( 5)Pt 1 /123. BD*( 1) C 10 - C 15 0.18 0.78 0.011 28. LP ( 5)Pt 1 /124. BD*( 1) C 12 - H 13 0.22 0.80 0.013 28. LP ( 5)Pt 1 /125. BD*( 1) C 12 - H 14 0.18 0.80 0.012 28. LP ( 5)Pt 1 /128. BD*( 3) C 15 - N 16 0.05 0.40 0.004 29. LP*( 6)Pt 1 / 95. RY*( 1) C 10 0.50 0.50 0.029 29. LP*( 6)Pt 1 / 96. RY*( 2) C 10 3.97 0.53 0.085 29. LP*( 6)Pt 1 / 97. RY*( 3) C 10 1.17 0.52 0.046 29. LP*( 6)Pt 1 /100. RY*( 1) C 12 0.29 0.39 0.020 29. LP*( 6)Pt 1 /101. RY*( 2) C 12 0.05 0.44 0.009 29. LP*( 6)Pt 1 /102. RY*( 3) C 12 0.34 0.30 0.019 29. LP*( 6)Pt 1 /103. RY*( 4) C 12 0.10 0.81 0.016 29. LP*( 6)Pt 1 /104. RY*( 1) H 13 0.63 0.87 0.043 29. LP*( 6)Pt 1 /105. RY*( 1) H 14 0.22 0.87 0.026 29. LP*( 6)Pt 1 /106. RY*( 1) C 15 1.22 0.29 0.034 29. LP*( 6)Pt 1 /107. RY*( 2) C 15 2.01 0.39 0.052 29. LP*( 6)Pt 1 /108. RY*( 3) C 15 1.99 0.39 0.052 29. LP*( 6)Pt 1 /109. RY*( 4) C 15 0.16 0.80 0.021 29. LP*( 6)Pt 1 /110. RY*( 1) N 16 0.05 1.30 0.015 29. LP*( 6)Pt 1 /111. RY*( 2) N 16 0.29 0.59 0.024 29. LP*( 6)Pt 1 /112. RY*( 3) N 16 0.09 0.58 0.014 29. LP*( 6)Pt 1 /113. RY*( 4) N 16 0.50 0.60 0.032 29. LP*( 6)Pt 1 /123. BD*( 1) C 10 - C 15 0.24 0.41 0.018 29. LP*( 6)Pt 1 /124. BD*( 1) C 12 - H 13 0.14 0.43 0.014 29. LP*( 6)Pt 1 /125. BD*( 1) C 12 - H 14 0.09 0.44 0.012 29. LP*( 6)Pt 1 /127. BD*( 2) C 15 - N 16 1.05 0.03 0.011 29. LP*( 6)Pt 1 /128. BD*( 3) C 15 - N 16 0.72 0.04 0.009 30. LP*( 7)Pt 1 / 97. RY*( 3) C 10 0.38 0.28 0.031 30. LP*( 7)Pt 1 / 98. RY*( 4) C 10 0.12 0.56 0.024 30. LP*( 7)Pt 1 /101. RY*( 2) C 12 0.37 0.21 0.026 30. LP*( 7)Pt 1 /102. RY*( 3) C 12 1.45 0.07 0.030 30. LP*( 7)Pt 1 /103. RY*( 4) C 12 0.08 0.57 0.020 30. LP*( 7)Pt 1 /106. RY*( 1) C 15 0.11 0.06 0.007 30. LP*( 7)Pt 1 /107. RY*( 2) C 15 0.13 0.16 0.014 30. LP*( 7)Pt 1 /108. RY*( 3) C 15 0.56 0.16 0.029 30. LP*( 7)Pt 1 /121. BD*( 1) C 10 - C 12 0.95 0.14 0.033 30. LP*( 7)Pt 1 /123. BD*( 1) C 10 - C 15 0.07 0.18 0.010 30. LP*( 7)Pt 1 /124. BD*( 1) C 12 - H 13 0.15 0.20 0.016 30. LP*( 7)Pt 1 /125. BD*( 1) C 12 - H 14 0.14 0.20 0.016 30. LP*( 7)Pt 1 /126. BD*( 1) C 15 - N 16 0.07 0.52 0.017 31. LP*( 8)Pt 1 / 95. RY*( 1) C 10 0.25 0.30 0.028 31. LP*( 8)Pt 1 / 96. RY*( 2) C 10 0.17 0.33 0.025 31. LP*( 8)Pt 1 / 97. RY*( 3) C 10 0.36 0.32 0.035 31. LP*( 8)Pt 1 /101. RY*( 2) C 12 0.69 0.25 0.042 31. LP*( 8)Pt 1 /102. RY*( 3) C 12 2.41 0.10 0.051 31. LP*( 8)Pt 1 /106. RY*( 1) C 15 0.12 0.09 0.010 31. LP*( 8)Pt 1 /108. RY*( 3) C 15 0.21 0.20 0.020 31. LP*( 8)Pt 1 /120. BD*( 1) C 10 - H 11 0.37 0.24 0.029 31. LP*( 8)Pt 1 /121. BD*( 1) C 10 - C 12 0.07 0.17 0.011 31. LP*( 8)Pt 1 /123. BD*( 1) C 10 - C 15 0.20 0.21 0.019 31. LP*( 8)Pt 1 /124. BD*( 1) C 12 - H 13 0.39 0.23 0.030 31. LP*( 8)Pt 1 /125. BD*( 1) C 12 - H 14 0.39 0.24 0.030 from unit 2 to unit 1 1. BD ( 1) P 2 -Cl 4 / 29. LP*( 6)Pt 1 0.46 0.57 0.016 1. BD ( 1) P 2 -Cl 4 / 30. LP*( 7)Pt 1 0.08 0.80 0.007 1. BD ( 1) P 2 -Cl 4 / 32. LP*( 9)Pt 1 0.15 0.56 0.008 1. BD ( 1) P 2 -Cl 4 / 55. RY*( 2)Pt 1 0.09 1.07 0.009 1. BD ( 1) P 2 -Cl 4 / 57. RY*( 4)Pt 1 0.21 1.21 0.014 1. BD ( 1) P 2 -Cl 4 / 59. RY*( 6)Pt 1 0.10 1.09 0.009 1. BD ( 1) P 2 -Cl 4 / 62. RY*( 9)Pt 1 0.12 4.32 0.020 2. BD ( 1) P 2 -Cl 5 / 29. LP*( 6)Pt 1 0.81 0.57 0.022 2. BD ( 1) P 2 -Cl 5 / 30. LP*( 7)Pt 1 0.22 0.80 0.012 2. BD ( 1) P 2 -Cl 5 / 31. LP*( 8)Pt 1 0.09 0.77 0.008 2. BD ( 1) P 2 -Cl 5 / 54. RY*( 1)Pt 1 0.09 1.18 0.009 2. BD ( 1) P 2 -Cl 5 / 55. RY*( 2)Pt 1 0.09 1.06 0.009 2. BD ( 1) P 2 -Cl 5 / 57. RY*( 4)Pt 1 0.14 1.21 0.012 2. BD ( 1) P 2 -Cl 5 / 58. RY*( 5)Pt 1 0.07 1.00 0.008 2. BD ( 1) P 2 -Cl 5 / 62. RY*( 9)Pt 1 0.16 4.32 0.024 3. BD ( 1) P 2 -Cl 7 / 29. LP*( 6)Pt 1 0.44 0.57 0.016 3. BD ( 1) P 2 -Cl 7 / 55. RY*( 2)Pt 1 0.12 1.07 0.010 3. BD ( 1) P 2 -Cl 7 / 57. RY*( 4)Pt 1 0.13 1.21 0.011 3. BD ( 1) P 2 -Cl 7 / 62. RY*( 9)Pt 1 0.08 4.32 0.017 33. LP ( 1) P 2 / 29. LP*( 6)Pt 1 84.26 0.56 0.203 33. LP ( 1) P 2 / 30. LP*( 7)Pt 1 28.55 0.79 0.137 33. LP ( 1) P 2 / 31. LP*( 8)Pt 1 25.74 0.75 0.128 33. LP ( 1) P 2 / 54. RY*( 1)Pt 1 0.57 1.16 0.025 33. LP ( 1) P 2 / 56. RY*( 3)Pt 1 0.06 1.12 0.008 33. LP ( 1) P 2 / 60. RY*( 7)Pt 1 0.08 0.79 0.008 33. LP ( 1) P 2 / 62. RY*( 9)Pt 1 3.09 4.30 0.111 35. LP ( 1)Cl 4 / 29. LP*( 6)Pt 1 0.88 0.76 0.026 35. LP ( 1)Cl 4 / 30. LP*( 7)Pt 1 0.57 0.99 0.022 35. LP ( 1)Cl 4 / 31. LP*( 8)Pt 1 0.54 0.95 0.021 36. LP ( 2)Cl 4 / 32. LP*( 9)Pt 1 0.53 0.38 0.013 36. LP ( 2)Cl 4 / 54. RY*( 1)Pt 1 0.20 0.99 0.013 36. LP ( 2)Cl 4 / 55. RY*( 2)Pt 1 0.12 0.88 0.009 38. LP ( 1)Cl 5 / 29. LP*( 6)Pt 1 0.87 0.76 0.026 38. LP ( 1)Cl 5 / 30. LP*( 7)Pt 1 0.69 0.99 0.024 38. LP ( 1)Cl 5 / 31. LP*( 8)Pt 1 0.40 0.95 0.018 39. LP ( 2)Cl 5 / 30. LP*( 7)Pt 1 0.11 0.62 0.008 39. LP ( 2)Cl 5 / 31. LP*( 8)Pt 1 0.06 0.58 0.005 39. LP ( 2)Cl 5 / 54. RY*( 1)Pt 1 0.18 0.99 0.012 39. LP ( 2)Cl 5 / 55. RY*( 2)Pt 1 0.10 0.88 0.009 39. LP ( 2)Cl 5 / 56. RY*( 3)Pt 1 0.11 0.95 0.009 44. LP ( 1)Cl 7 / 29. LP*( 6)Pt 1 0.91 0.76 0.027 44. LP ( 1)Cl 7 / 30. LP*( 7)Pt 1 0.51 0.99 0.021 44. LP ( 1)Cl 7 / 31. LP*( 8)Pt 1 0.52 0.96 0.021 45. LP ( 2)Cl 7 / 30. LP*( 7)Pt 1 0.30 0.62 0.013 45. LP ( 2)Cl 7 / 31. LP*( 8)Pt 1 0.11 0.58 0.007 45. LP ( 2)Cl 7 / 32. LP*( 9)Pt 1 0.06 0.38 0.004 45. LP ( 2)Cl 7 / 54. RY*( 1)Pt 1 0.12 1.00 0.010 45. LP ( 2)Cl 7 / 56. RY*( 3)Pt 1 0.09 0.95 0.008 114. BD*( 1) P 2 -Cl 4 / 29. LP*( 6)Pt 1 3.62 0.13 0.034 114. BD*( 1) P 2 -Cl 4 / 32. LP*( 9)Pt 1 1.44 0.13 0.037 114. BD*( 1) P 2 -Cl 4 / 54. RY*( 1)Pt 1 0.20 0.74 0.035 114. BD*( 1) P 2 -Cl 4 / 57. RY*( 4)Pt 1 0.26 0.77 0.040 114. BD*( 1) P 2 -Cl 4 / 59. RY*( 6)Pt 1 0.05 0.65 0.017 115. BD*( 1) P 2 -Cl 5 / 29. LP*( 6)Pt 1 5.37 0.14 0.042 115. BD*( 1) P 2 -Cl 5 / 30. LP*( 7)Pt 1 0.76 0.37 0.034 115. BD*( 1) P 2 -Cl 5 / 31. LP*( 8)Pt 1 0.27 0.33 0.020 115. BD*( 1) P 2 -Cl 5 / 32. LP*( 9)Pt 1 0.45 0.13 0.020 115. BD*( 1) P 2 -Cl 5 / 54. RY*( 1)Pt 1 0.34 0.75 0.043 115. BD*( 1) P 2 -Cl 5 / 57. RY*( 4)Pt 1 0.13 0.78 0.028 115. BD*( 1) P 2 -Cl 5 / 61. RY*( 8)Pt 1 0.09 0.76 0.022 115. BD*( 1) P 2 -Cl 5 / 62. RY*( 9)Pt 1 0.05 3.89 0.039 116. BD*( 1) P 2 -Cl 7 / 29. LP*( 6)Pt 1 4.81 0.14 0.040 116. BD*( 1) P 2 -Cl 7 / 30. LP*( 7)Pt 1 0.60 0.37 0.031 116. BD*( 1) P 2 -Cl 7 / 31. LP*( 8)Pt 1 0.18 0.33 0.016 116. BD*( 1) P 2 -Cl 7 / 32. LP*( 9)Pt 1 0.17 0.13 0.012 116. BD*( 1) P 2 -Cl 7 / 57. RY*( 4)Pt 1 0.25 0.78 0.038 116. BD*( 1) P 2 -Cl 7 / 59. RY*( 6)Pt 1 0.05 0.65 0.016 116. BD*( 1) P 2 -Cl 7 / 61. RY*( 8)Pt 1 0.12 0.75 0.026 within unit 2 1. BD ( 1) P 2 -Cl 4 / 63. RY*( 1) P 2 0.53 1.31 0.024 1. BD ( 1) P 2 -Cl 4 / 66. RY*( 4) P 2 1.56 11.81 0.122 1. BD ( 1) P 2 -Cl 4 /115. BD*( 1) P 2 -Cl 5 0.77 0.43 0.017 1. BD ( 1) P 2 -Cl 4 /116. BD*( 1) P 2 -Cl 7 0.85 0.44 0.018 2. BD ( 1) P 2 -Cl 5 / 63. RY*( 1) P 2 0.63 1.31 0.026 2. BD ( 1) P 2 -Cl 5 / 66. RY*( 4) P 2 1.92 11.80 0.135 2. BD ( 1) P 2 -Cl 5 /114. BD*( 1) P 2 -Cl 4 0.90 0.43 0.018 2. BD ( 1) P 2 -Cl 5 /115. BD*( 1) P 2 -Cl 5 0.53 0.43 0.014 2. BD ( 1) P 2 -Cl 5 /116. BD*( 1) P 2 -Cl 7 0.91 0.43 0.019 3. BD ( 1) P 2 -Cl 7 / 66. RY*( 4) P 2 1.34 11.81 0.113 3. BD ( 1) P 2 -Cl 7 /114. BD*( 1) P 2 -Cl 4 0.86 0.44 0.018 3. BD ( 1) P 2 -Cl 7 /115. BD*( 1) P 2 -Cl 5 0.79 0.43 0.017 33. LP ( 1) P 2 / 63. RY*( 1) P 2 4.58 1.29 0.074 33. LP ( 1) P 2 / 66. RY*( 4) P 2 27.65 11.79 0.549 33. LP ( 1) P 2 / 71. RY*( 1)Cl 4 3.85 4.45 0.126 33. LP ( 1) P 2 / 75. RY*( 1)Cl 5 2.98 4.28 0.109 33. LP ( 1) P 2 / 83. RY*( 1)Cl 7 4.07 4.45 0.129 33. LP ( 1) P 2 /114. BD*( 1) P 2 -Cl 4 0.71 0.42 0.016 33. LP ( 1) P 2 /115. BD*( 1) P 2 -Cl 5 0.68 0.42 0.015 33. LP ( 1) P 2 /116. BD*( 1) P 2 -Cl 7 0.60 0.42 0.014 35. LP ( 1)Cl 4 / 64. RY*( 2) P 2 1.89 1.33 0.045 35. LP ( 1)Cl 4 / 66. RY*( 4) P 2 1.09 11.99 0.102 36. LP ( 2)Cl 4 /115. BD*( 1) P 2 -Cl 5 3.74 0.25 0.028 36. LP ( 2)Cl 4 /116. BD*( 1) P 2 -Cl 7 3.58 0.25 0.028 37. LP ( 3)Cl 4 / 65. RY*( 3) P 2 0.60 0.99 0.022 37. LP ( 3)Cl 4 /115. BD*( 1) P 2 -Cl 5 4.78 0.24 0.031 37. LP ( 3)Cl 4 /116. BD*( 1) P 2 -Cl 7 4.97 0.24 0.032 38. LP ( 1)Cl 5 / 64. RY*( 2) P 2 0.68 1.33 0.027 38. LP ( 1)Cl 5 / 65. RY*( 3) P 2 1.14 1.38 0.035 38. LP ( 1)Cl 5 / 66. RY*( 4) P 2 1.04 11.99 0.100 39. LP ( 2)Cl 5 /114. BD*( 1) P 2 -Cl 4 2.78 0.25 0.024 39. LP ( 2)Cl 5 /116. BD*( 1) P 2 -Cl 7 4.39 0.25 0.031 40. LP ( 3)Cl 5 /114. BD*( 1) P 2 -Cl 4 5.81 0.24 0.034 40. LP ( 3)Cl 5 /116. BD*( 1) P 2 -Cl 7 3.86 0.24 0.028 44. LP ( 1)Cl 7 / 65. RY*( 3) P 2 1.52 1.38 0.041 44. LP ( 1)Cl 7 / 66. RY*( 4) P 2 1.08 11.99 0.102 45. LP ( 2)Cl 7 /114. BD*( 1) P 2 -Cl 4 2.37 0.25 0.023 45. LP ( 2)Cl 7 /115. BD*( 1) P 2 -Cl 5 4.31 0.25 0.031 46. LP ( 3)Cl 7 / 64. RY*( 2) P 2 0.54 0.95 0.021 46. LP ( 3)Cl 7 /114. BD*( 1) P 2 -Cl 4 5.87 0.24 0.035 46. LP ( 3)Cl 7 /115. BD*( 1) P 2 -Cl 5 3.43 0.24 0.026 114. BD*( 1) P 2 -Cl 4 / 63. RY*( 1) P 2 0.59 0.87 0.064 114. BD*( 1) P 2 -Cl 4 / 66. RY*( 4) P 2 0.91 11.37 0.291 114. BD*( 1) P 2 -Cl 4 / 71. RY*( 1)Cl 4 4.30 4.02 0.376 114. BD*( 1) P 2 -Cl 4 / 74. RY*( 4)Cl 4 2.55 3.94 0.288 115. BD*( 1) P 2 -Cl 5 / 63. RY*( 1) P 2 0.66 0.88 0.064 115. BD*( 1) P 2 -Cl 5 / 66. RY*( 4) P 2 0.76 11.37 0.252 115. BD*( 1) P 2 -Cl 5 / 75. RY*( 1)Cl 5 4.58 3.86 0.362 115. BD*( 1) P 2 -Cl 5 / 78. RY*( 4)Cl 5 2.80 3.96 0.287 116. BD*( 1) P 2 -Cl 7 / 63. RY*( 1) P 2 0.51 0.88 0.058 116. BD*( 1) P 2 -Cl 7 / 66. RY*( 4) P 2 1.04 11.37 0.302 116. BD*( 1) P 2 -Cl 7 / 83. RY*( 1)Cl 7 4.61 4.03 0.380 116. BD*( 1) P 2 -Cl 7 / 86. RY*( 4)Cl 7 2.70 4.04 0.292 from unit 2 to unit 3 1. BD ( 1) P 2 -Cl 4 / 69. RY*( 3) P 3 0.05 1.18 0.007 1. BD ( 1) P 2 -Cl 4 /119. BD*( 1) P 3 -Cl 9 0.06 0.44 0.005 3. BD ( 1) P 2 -Cl 7 / 69. RY*( 3) P 3 0.11 1.18 0.010 3. BD ( 1) P 2 -Cl 7 /117. BD*( 1) P 3 -Cl 6 0.05 0.43 0.005 3. BD ( 1) P 2 -Cl 7 /118. BD*( 1) P 3 -Cl 8 0.09 0.44 0.006 3. BD ( 1) P 2 -Cl 7 /119. BD*( 1) P 3 -Cl 9 0.08 0.44 0.005 33. LP ( 1) P 2 / 69. RY*( 3) P 3 0.18 1.17 0.014 33. LP ( 1) P 2 / 70. RY*( 4) P 3 0.15 11.87 0.040 33. LP ( 1) P 2 / 80. RY*( 2)Cl 6 0.31 1.43 0.020 33. LP ( 1) P 2 / 88. RY*( 2)Cl 8 0.35 1.35 0.021 33. LP ( 1) P 2 / 91. RY*( 1)Cl 9 0.08 4.42 0.018 33. LP ( 1) P 2 /117. BD*( 1) P 3 -Cl 6 0.22 0.42 0.009 33. LP ( 1) P 2 /118. BD*( 1) P 3 -Cl 8 0.26 0.42 0.010 33. LP ( 1) P 2 /119. BD*( 1) P 3 -Cl 9 0.39 0.42 0.012 39. LP ( 2)Cl 5 / 70. RY*( 4) P 3 0.07 11.70 0.027 from unit 2 to unit 4 1. BD ( 1) P 2 -Cl 4 /102. RY*( 3) C 12 0.11 0.87 0.009 1. BD ( 1) P 2 -Cl 4 /108. RY*( 3) C 15 0.06 0.96 0.007 1. BD ( 1) P 2 -Cl 4 /122. BD*( 2) C 10 - C 12 0.09 0.48 0.007 2. BD ( 1) P 2 -Cl 5 /102. RY*( 3) C 12 0.20 0.87 0.012 2. BD ( 1) P 2 -Cl 5 /122. BD*( 2) C 10 - C 12 0.17 0.48 0.009 3. BD ( 1) P 2 -Cl 7 /101. RY*( 2) C 12 0.07 1.01 0.007 33. LP ( 1) P 2 / 95. RY*( 1) C 10 0.21 1.05 0.014 33. LP ( 1) P 2 / 96. RY*( 2) C 10 0.39 1.09 0.020 33. LP ( 1) P 2 / 98. RY*( 4) C 10 0.10 1.34 0.011 33. LP ( 1) P 2 /100. RY*( 1) C 12 0.06 0.94 0.007 33. LP ( 1) P 2 /102. RY*( 3) C 12 0.17 0.85 0.011 33. LP ( 1) P 2 /104. RY*( 1) H 13 0.13 1.42 0.013 33. LP ( 1) P 2 /106. RY*( 1) C 15 0.08 0.84 0.008 33. LP ( 1) P 2 /107. RY*( 2) C 15 0.06 0.95 0.007 33. LP ( 1) P 2 /108. RY*( 3) C 15 0.13 0.95 0.011 33. LP ( 1) P 2 /120. BD*( 1) C 10 - H 11 0.11 0.99 0.010 33. LP ( 1) P 2 /122. BD*( 2) C 10 - C 12 1.26 0.47 0.022 33. LP ( 1) P 2 /124. BD*( 1) C 12 - H 13 0.06 0.99 0.007 45. LP ( 2)Cl 7 /102. RY*( 3) C 12 0.07 0.69 0.006 45. LP ( 2)Cl 7 /105. RY*( 1) H 14 0.06 1.26 0.008 45. LP ( 2)Cl 7 /121. BD*( 1) C 10 - C 12 0.13 0.76 0.009 114. BD*( 1) P 2 -Cl 4 /122. BD*( 2) C 10 - C 12 0.71 0.04 0.009 115. BD*( 1) P 2 -Cl 5 /122. BD*( 2) C 10 - C 12 1.59 0.05 0.014 116. BD*( 1) P 2 -Cl 7 /122. BD*( 2) C 10 - C 12 0.37 0.05 0.007 from unit 3 to unit 1 4. BD ( 1) P 3 -Cl 6 / 29. LP*( 6)Pt 1 0.56 0.57 0.018 4. BD ( 1) P 3 -Cl 6 / 30. LP*( 7)Pt 1 0.26 0.80 0.013 4. BD ( 1) P 3 -Cl 6 / 54. RY*( 1)Pt 1 0.08 1.18 0.009 4. BD ( 1) P 3 -Cl 6 / 56. RY*( 3)Pt 1 0.20 1.13 0.014 4. BD ( 1) P 3 -Cl 6 / 57. RY*( 4)Pt 1 0.09 1.21 0.009 4. BD ( 1) P 3 -Cl 6 / 58. RY*( 5)Pt 1 0.08 1.00 0.008 4. BD ( 1) P 3 -Cl 6 / 62. RY*( 9)Pt 1 0.10 4.32 0.019 5. BD ( 1) P 3 -Cl 8 / 29. LP*( 6)Pt 1 0.47 0.57 0.016 5. BD ( 1) P 3 -Cl 8 / 30. LP*( 7)Pt 1 0.13 0.80 0.010 5. BD ( 1) P 3 -Cl 8 / 32. LP*( 9)Pt 1 0.12 0.56 0.007 5. BD ( 1) P 3 -Cl 8 / 56. RY*( 3)Pt 1 0.15 1.14 0.012 5. BD ( 1) P 3 -Cl 8 / 57. RY*( 4)Pt 1 0.14 1.21 0.012 5. BD ( 1) P 3 -Cl 8 / 59. RY*( 6)Pt 1 0.16 1.09 0.012 5. BD ( 1) P 3 -Cl 8 / 62. RY*( 9)Pt 1 0.09 4.32 0.018 6. BD ( 1) P 3 -Cl 9 / 29. LP*( 6)Pt 1 0.38 0.57 0.015 6. BD ( 1) P 3 -Cl 9 / 56. RY*( 3)Pt 1 0.17 1.13 0.013 6. BD ( 1) P 3 -Cl 9 / 57. RY*( 4)Pt 1 0.09 1.21 0.009 6. BD ( 1) P 3 -Cl 9 / 62. RY*( 9)Pt 1 0.08 4.32 0.017 34. LP ( 1) P 3 / 29. LP*( 6)Pt 1 74.69 0.55 0.191 34. LP ( 1) P 3 / 30. LP*( 7)Pt 1 48.40 0.78 0.178 34. LP ( 1) P 3 / 31. LP*( 8)Pt 1 7.46 0.75 0.069 34. LP ( 1) P 3 / 54. RY*( 1)Pt 1 1.10 1.16 0.034 34. LP ( 1) P 3 / 55. RY*( 2)Pt 1 0.34 1.05 0.018 34. LP ( 1) P 3 / 56. RY*( 3)Pt 1 0.07 1.12 0.009 34. LP ( 1) P 3 / 61. RY*( 8)Pt 1 0.06 1.17 0.008 34. LP ( 1) P 3 / 62. RY*( 9)Pt 1 3.05 4.30 0.110 41. LP ( 1)Cl 6 / 29. LP*( 6)Pt 1 0.74 0.76 0.024 41. LP ( 1)Cl 6 / 30. LP*( 7)Pt 1 1.03 0.99 0.030 41. LP ( 1)Cl 6 / 31. LP*( 8)Pt 1 0.09 0.95 0.008 41. LP ( 1)Cl 6 / 61. RY*( 8)Pt 1 0.05 1.37 0.008 42. LP ( 2)Cl 6 / 30. LP*( 7)Pt 1 0.06 0.62 0.006 42. LP ( 2)Cl 6 / 31. LP*( 8)Pt 1 0.15 0.58 0.009 42. LP ( 2)Cl 6 / 32. LP*( 9)Pt 1 0.08 0.38 0.005 42. LP ( 2)Cl 6 / 54. RY*( 1)Pt 1 0.11 0.99 0.009 42. LP ( 2)Cl 6 / 55. RY*( 2)Pt 1 0.09 0.88 0.008 42. LP ( 2)Cl 6 / 56. RY*( 3)Pt 1 0.09 0.95 0.008 47. LP ( 1)Cl 8 / 29. LP*( 6)Pt 1 0.79 0.76 0.025 47. LP ( 1)Cl 8 / 30. LP*( 7)Pt 1 0.97 0.99 0.029 47. LP ( 1)Cl 8 / 31. LP*( 8)Pt 1 0.15 0.95 0.011 48. LP ( 2)Cl 8 / 32. LP*( 9)Pt 1 0.36 0.37 0.011 48. LP ( 2)Cl 8 / 54. RY*( 1)Pt 1 0.16 0.99 0.011 48. LP ( 2)Cl 8 / 56. RY*( 3)Pt 1 0.11 0.95 0.009 50. LP ( 1)Cl 9 / 29. LP*( 6)Pt 1 0.80 0.76 0.025 50. LP ( 1)Cl 9 / 30. LP*( 7)Pt 1 0.88 0.99 0.027 50. LP ( 1)Cl 9 / 31. LP*( 8)Pt 1 0.17 0.95 0.012 51. LP ( 2)Cl 9 / 30. LP*( 7)Pt 1 0.16 0.62 0.009 51. LP ( 2)Cl 9 / 31. LP*( 8)Pt 1 0.29 0.58 0.012 51. LP ( 2)Cl 9 / 32. LP*( 9)Pt 1 0.07 0.38 0.005 51. LP ( 2)Cl 9 / 54. RY*( 1)Pt 1 0.09 1.00 0.008 51. LP ( 2)Cl 9 / 55. RY*( 2)Pt 1 0.07 0.88 0.007 117. BD*( 1) P 3 -Cl 6 / 29. LP*( 6)Pt 1 3.72 0.14 0.035 117. BD*( 1) P 3 -Cl 6 / 30. LP*( 7)Pt 1 0.37 0.37 0.024 117. BD*( 1) P 3 -Cl 6 / 31. LP*( 8)Pt 1 0.61 0.33 0.030 117. BD*( 1) P 3 -Cl 6 / 32. LP*( 9)Pt 1 0.64 0.13 0.024 117. BD*( 1) P 3 -Cl 6 / 54. RY*( 1)Pt 1 0.35 0.75 0.045 117. BD*( 1) P 3 -Cl 6 / 57. RY*( 4)Pt 1 0.10 0.78 0.024 117. BD*( 1) P 3 -Cl 6 / 61. RY*( 8)Pt 1 0.11 0.75 0.026 118. BD*( 1) P 3 -Cl 8 / 29. LP*( 6)Pt 1 3.96 0.13 0.036 118. BD*( 1) P 3 -Cl 8 / 32. LP*( 9)Pt 1 1.31 0.12 0.035 118. BD*( 1) P 3 -Cl 8 / 54. RY*( 1)Pt 1 0.10 0.74 0.024 118. BD*( 1) P 3 -Cl 8 / 57. RY*( 4)Pt 1 0.19 0.77 0.035 118. BD*( 1) P 3 -Cl 8 / 59. RY*( 6)Pt 1 0.10 0.65 0.023 119. BD*( 1) P 3 -Cl 9 / 29. LP*( 6)Pt 1 4.56 0.13 0.038 119. BD*( 1) P 3 -Cl 9 / 30. LP*( 7)Pt 1 0.30 0.36 0.022 119. BD*( 1) P 3 -Cl 9 / 31. LP*( 8)Pt 1 0.44 0.33 0.026 119. BD*( 1) P 3 -Cl 9 / 32. LP*( 9)Pt 1 0.20 0.12 0.013 119. BD*( 1) P 3 -Cl 9 / 55. RY*( 2)Pt 1 0.07 0.63 0.019 119. BD*( 1) P 3 -Cl 9 / 57. RY*( 4)Pt 1 0.32 0.77 0.044 119. BD*( 1) P 3 -Cl 9 / 58. RY*( 5)Pt 1 0.05 0.56 0.015 from unit 3 to unit 2 5. BD ( 1) P 3 -Cl 8 / 65. RY*( 3) P 2 0.06 1.19 0.007 5. BD ( 1) P 3 -Cl 8 /116. BD*( 1) P 2 -Cl 7 0.06 0.44 0.005 6. BD ( 1) P 3 -Cl 9 / 65. RY*( 3) P 2 0.12 1.19 0.011 6. BD ( 1) P 3 -Cl 9 /114. BD*( 1) P 2 -Cl 4 0.08 0.44 0.006 6. BD ( 1) P 3 -Cl 9 /115. BD*( 1) P 2 -Cl 5 0.06 0.43 0.005 6. BD ( 1) P 3 -Cl 9 /116. BD*( 1) P 2 -Cl 7 0.08 0.43 0.006 34. LP ( 1) P 3 / 65. RY*( 3) P 2 0.17 1.17 0.013 34. LP ( 1) P 3 / 66. RY*( 4) P 2 0.13 11.79 0.037 34. LP ( 1) P 3 / 72. RY*( 2)Cl 4 0.30 1.39 0.020 34. LP ( 1) P 3 / 76. RY*( 2)Cl 5 0.31 1.40 0.020 34. LP ( 1) P 3 / 83. RY*( 1)Cl 7 0.09 4.45 0.019 34. LP ( 1) P 3 /114. BD*( 1) P 2 -Cl 4 0.23 0.42 0.009 34. LP ( 1) P 3 /115. BD*( 1) P 2 -Cl 5 0.25 0.41 0.009 34. LP ( 1) P 3 /116. BD*( 1) P 2 -Cl 7 0.42 0.42 0.012 42. LP ( 2)Cl 6 / 65. RY*( 3) P 2 0.06 1.00 0.007 42. LP ( 2)Cl 6 / 66. RY*( 4) P 2 0.08 11.62 0.028 within unit 3 4. BD ( 1) P 3 -Cl 6 / 67. RY*( 1) P 3 0.53 1.27 0.023 4. BD ( 1) P 3 -Cl 6 / 70. RY*( 4) P 3 1.81 11.89 0.132 4. BD ( 1) P 3 -Cl 6 /117. BD*( 1) P 3 -Cl 6 0.53 0.43 0.014 4. BD ( 1) P 3 -Cl 6 /118. BD*( 1) P 3 -Cl 8 0.93 0.44 0.019 4. BD ( 1) P 3 -Cl 6 /119. BD*( 1) P 3 -Cl 9 0.93 0.44 0.019 5. BD ( 1) P 3 -Cl 8 / 70. RY*( 4) P 3 1.50 11.89 0.120 5. BD ( 1) P 3 -Cl 8 /117. BD*( 1) P 3 -Cl 6 0.85 0.44 0.018 5. BD ( 1) P 3 -Cl 8 /119. BD*( 1) P 3 -Cl 9 0.89 0.44 0.018 6. BD ( 1) P 3 -Cl 9 / 70. RY*( 4) P 3 1.24 11.89 0.109 6. BD ( 1) P 3 -Cl 9 /117. BD*( 1) P 3 -Cl 6 0.82 0.43 0.018 6. BD ( 1) P 3 -Cl 9 /118. BD*( 1) P 3 -Cl 8 0.86 0.44 0.018 34. LP ( 1) P 3 / 67. RY*( 1) P 3 3.60 1.25 0.064 34. LP ( 1) P 3 / 70. RY*( 4) P 3 26.64 11.87 0.539 34. LP ( 1) P 3 / 79. RY*( 1)Cl 6 3.29 4.29 0.114 34. LP ( 1) P 3 / 87. RY*( 1)Cl 8 3.49 4.31 0.118 34. LP ( 1) P 3 / 91. RY*( 1)Cl 9 4.03 4.42 0.128 34. LP ( 1) P 3 /117. BD*( 1) P 3 -Cl 6 0.57 0.42 0.014 34. LP ( 1) P 3 /118. BD*( 1) P 3 -Cl 8 0.67 0.42 0.015 34. LP ( 1) P 3 /119. BD*( 1) P 3 -Cl 9 0.58 0.42 0.014 41. LP ( 1)Cl 6 / 69. RY*( 3) P 3 1.20 1.37 0.036 41. LP ( 1)Cl 6 / 70. RY*( 4) P 3 1.05 12.08 0.101 42. LP ( 2)Cl 6 /118. BD*( 1) P 3 -Cl 8 2.92 0.25 0.025 42. LP ( 2)Cl 6 /119. BD*( 1) P 3 -Cl 9 4.08 0.25 0.030 43. LP ( 3)Cl 6 / 68. RY*( 2) P 3 0.53 0.96 0.020 43. LP ( 3)Cl 6 /118. BD*( 1) P 3 -Cl 8 5.48 0.24 0.034 43. LP ( 3)Cl 6 /119. BD*( 1) P 3 -Cl 9 4.07 0.24 0.029 47. LP ( 1)Cl 8 / 68. RY*( 2) P 3 1.90 1.34 0.045 47. LP ( 1)Cl 8 / 70. RY*( 4) P 3 1.06 12.08 0.101 48. LP ( 2)Cl 8 /117. BD*( 1) P 3 -Cl 6 3.60 0.25 0.028 48. LP ( 2)Cl 8 /119. BD*( 1) P 3 -Cl 9 3.97 0.25 0.029 49. LP ( 3)Cl 8 / 69. RY*( 3) P 3 0.59 0.98 0.022 49. LP ( 3)Cl 8 /117. BD*( 1) P 3 -Cl 6 5.25 0.24 0.033 49. LP ( 3)Cl 8 /119. BD*( 1) P 3 -Cl 9 4.84 0.24 0.031 50. LP ( 1)Cl 9 / 68. RY*( 2) P 3 0.58 1.34 0.025 50. LP ( 1)Cl 9 / 69. RY*( 3) P 3 1.45 1.37 0.040 50. LP ( 1)Cl 9 / 70. RY*( 4) P 3 1.07 12.08 0.102 51. LP ( 2)Cl 9 /117. BD*( 1) P 3 -Cl 6 3.87 0.25 0.029 51. LP ( 2)Cl 9 /118. BD*( 1) P 3 -Cl 8 2.93 0.26 0.025 52. LP ( 3)Cl 9 /117. BD*( 1) P 3 -Cl 6 4.11 0.24 0.029 52. LP ( 3)Cl 9 /118. BD*( 1) P 3 -Cl 8 5.35 0.24 0.033 117. BD*( 1) P 3 -Cl 6 / 67. RY*( 1) P 3 0.57 0.83 0.060 117. BD*( 1) P 3 -Cl 6 / 70. RY*( 4) P 3 0.80 11.46 0.267 117. BD*( 1) P 3 -Cl 6 / 79. RY*( 1)Cl 6 4.38 3.87 0.363 117. BD*( 1) P 3 -Cl 6 / 82. RY*( 4)Cl 6 2.68 3.95 0.288 118. BD*( 1) P 3 -Cl 8 / 67. RY*( 1) P 3 0.58 0.83 0.062 118. BD*( 1) P 3 -Cl 8 / 70. RY*( 4) P 3 0.95 11.45 0.301 118. BD*( 1) P 3 -Cl 8 / 87. RY*( 1)Cl 8 4.35 3.88 0.376 118. BD*( 1) P 3 -Cl 8 / 90. RY*( 4)Cl 8 2.61 4.06 0.298 119. BD*( 1) P 3 -Cl 9 / 70. RY*( 4) P 3 1.12 11.45 0.319 119. BD*( 1) P 3 -Cl 9 / 91. RY*( 1)Cl 9 4.63 4.00 0.383 119. BD*( 1) P 3 -Cl 9 / 94. RY*( 4)Cl 9 2.72 4.06 0.297 from unit 3 to unit 4 4. BD ( 1) P 3 -Cl 6 / 98. RY*( 4) C 10 0.08 1.36 0.009 4. BD ( 1) P 3 -Cl 6 /122. BD*( 2) C 10 - C 12 0.13 0.48 0.008 5. BD ( 1) P 3 -Cl 8 /122. BD*( 2) C 10 - C 12 0.08 0.48 0.006 6. BD ( 1) P 3 -Cl 9 / 95. RY*( 1) C 10 0.08 1.07 0.008 34. LP ( 1) P 3 / 96. RY*( 2) C 10 0.12 1.08 0.011 34. LP ( 1) P 3 / 98. RY*( 4) C 10 0.06 1.34 0.008 34. LP ( 1) P 3 /101. RY*( 2) C 12 0.19 1.00 0.013 34. LP ( 1) P 3 /103. RY*( 4) C 12 0.16 1.36 0.014 34. LP ( 1) P 3 /106. RY*( 1) C 15 0.05 0.84 0.006 34. LP ( 1) P 3 /107. RY*( 2) C 15 0.23 0.95 0.014 34. LP ( 1) P 3 /122. BD*( 2) C 10 - C 12 1.26 0.46 0.022 34. LP ( 1) P 3 /124. BD*( 1) C 12 - H 13 0.07 0.98 0.008 34. LP ( 1) P 3 /125. BD*( 1) C 12 - H 14 0.09 0.99 0.009 34. LP ( 1) P 3 /126. BD*( 1) C 15 - N 16 0.05 1.30 0.008 51. LP ( 2)Cl 9 / 99. RY*( 1) H 11 0.05 1.28 0.008 51. LP ( 2)Cl 9 /121. BD*( 1) C 10 - C 12 0.07 0.75 0.006 117. BD*( 1) P 3 -Cl 6 /122. BD*( 2) C 10 - C 12 1.09 0.05 0.012 118. BD*( 1) P 3 -Cl 8 /122. BD*( 2) C 10 - C 12 0.85 0.04 0.010 119. BD*( 1) P 3 -Cl 9 /122. BD*( 2) C 10 - C 12 0.45 0.04 0.007 from unit 4 to unit 1 7. BD ( 1) C 10 - H 11 / 29. LP*( 6)Pt 1 2.57 0.60 0.039 7. BD ( 1) C 10 - H 11 / 30. LP*( 7)Pt 1 0.07 0.83 0.007 7. BD ( 1) C 10 - H 11 / 31. LP*( 8)Pt 1 5.48 0.80 0.061 7. BD ( 1) C 10 - H 11 / 55. RY*( 2)Pt 1 0.06 1.09 0.008 7. BD ( 1) C 10 - H 11 / 62. RY*( 9)Pt 1 0.21 4.35 0.027 8. BD ( 1) C 10 - C 12 / 29. LP*( 6)Pt 1 3.97 0.76 0.055 8. BD ( 1) C 10 - C 12 / 30. LP*( 7)Pt 1 0.23 0.99 0.014 8. BD ( 1) C 10 - C 12 / 31. LP*( 8)Pt 1 9.41 0.96 0.087 8. BD ( 1) C 10 - C 12 / 61. RY*( 8)Pt 1 0.15 1.38 0.013 8. BD ( 1) C 10 - C 12 / 62. RY*( 9)Pt 1 0.10 4.51 0.019 9. BD ( 2) C 10 - C 12 / 29. LP*( 6)Pt 1 62.44 0.41 0.148 9. BD ( 2) C 10 - C 12 / 30. LP*( 7)Pt 1 1.33 0.64 0.027 9. BD ( 2) C 10 - C 12 / 31. LP*( 8)Pt 1 31.30 0.61 0.128 9. BD ( 2) C 10 - C 12 / 54. RY*( 1)Pt 1 1.24 1.02 0.035 9. BD ( 2) C 10 - C 12 / 56. RY*( 3)Pt 1 0.14 0.97 0.011 9. BD ( 2) C 10 - C 12 / 59. RY*( 6)Pt 1 0.14 0.92 0.011 9. BD ( 2) C 10 - C 12 / 60. RY*( 7)Pt 1 0.16 0.64 0.010 9. BD ( 2) C 10 - C 12 / 61. RY*( 8)Pt 1 0.10 1.03 0.010 9. BD ( 2) C 10 - C 12 / 62. RY*( 9)Pt 1 3.55 4.16 0.118 10. BD ( 1) C 10 - C 15 / 29. LP*( 6)Pt 1 1.60 0.79 0.036 10. BD ( 1) C 10 - C 15 / 31. LP*( 8)Pt 1 4.95 0.98 0.064 10. BD ( 1) C 10 - C 15 / 32. LP*( 9)Pt 1 0.06 0.78 0.006 10. BD ( 1) C 10 - C 15 / 55. RY*( 2)Pt 1 0.06 1.28 0.008 10. BD ( 1) C 10 - C 15 / 57. RY*( 4)Pt 1 0.05 1.42 0.008 11. BD ( 1) C 12 - H 13 / 29. LP*( 6)Pt 1 2.42 0.60 0.038 11. BD ( 1) C 12 - H 13 / 30. LP*( 7)Pt 1 1.49 0.83 0.033 11. BD ( 1) C 12 - H 13 / 31. LP*( 8)Pt 1 4.55 0.79 0.055 11. BD ( 1) C 12 - H 13 / 32. LP*( 9)Pt 1 0.13 0.59 0.008 11. BD ( 1) C 12 - H 13 / 56. RY*( 3)Pt 1 0.06 1.16 0.007 11. BD ( 1) C 12 - H 13 / 59. RY*( 6)Pt 1 0.09 1.11 0.009 12. BD ( 1) C 12 - H 14 / 29. LP*( 6)Pt 1 2.36 0.60 0.038 12. BD ( 1) C 12 - H 14 / 30. LP*( 7)Pt 1 1.35 0.83 0.031 12. BD ( 1) C 12 - H 14 / 31. LP*( 8)Pt 1 4.29 0.79 0.054 12. BD ( 1) C 12 - H 14 / 32. LP*( 9)Pt 1 0.18 0.59 0.009 12. BD ( 1) C 12 - H 14 / 56. RY*( 3)Pt 1 0.08 1.16 0.008 13. BD ( 1) C 15 - N 16 / 29. LP*( 6)Pt 1 0.18 1.08 0.014 13. BD ( 1) C 15 - N 16 / 31. LP*( 8)Pt 1 0.28 1.27 0.017 13. BD ( 1) C 15 - N 16 / 57. RY*( 4)Pt 1 0.08 1.71 0.011 15. BD ( 3) C 15 - N 16 / 32. LP*( 9)Pt 1 0.22 0.38 0.008 20. CR ( 1) C 10 / 29. LP*( 6)Pt 1 1.05 10.19 0.105 20. CR ( 1) C 10 / 31. LP*( 8)Pt 1 5.80 10.39 0.228 20. CR ( 1) C 10 / 62. RY*( 9)Pt 1 0.11 13.94 0.035 21. CR ( 1) C 12 / 29. LP*( 6)Pt 1 1.14 10.16 0.110 21. CR ( 1) C 12 / 30. LP*( 7)Pt 1 1.23 10.39 0.106 21. CR ( 1) C 12 / 31. LP*( 8)Pt 1 4.63 10.36 0.203 21. CR ( 1) C 12 / 62. RY*( 9)Pt 1 0.12 13.91 0.036 22. CR ( 1) C 15 / 29. LP*( 6)Pt 1 0.16 10.17 0.040 22. CR ( 1) C 15 / 31. LP*( 8)Pt 1 0.56 10.37 0.071 23. CR ( 1) N 16 / 31. LP*( 8)Pt 1 0.07 14.37 0.029 53. LP ( 1) N 16 / 29. LP*( 6)Pt 1 0.09 0.55 0.007 53. LP ( 1) N 16 / 31. LP*( 8)Pt 1 0.30 0.74 0.014 122. BD*( 2) C 10 - C 12 / 29. LP*( 6)Pt 1 0.96 0.09 0.013 122. BD*( 2) C 10 - C 12 / 30. LP*( 7)Pt 1 5.50 0.32 0.070 122. BD*( 2) C 10 - C 12 / 32. LP*( 9)Pt 1 0.09 0.08 0.005 from unit 4 to unit 2 7. BD ( 1) C 10 - H 11 / 63. RY*( 1) P 2 0.06 1.34 0.008 7. BD ( 1) C 10 - H 11 / 66. RY*( 4) P 2 0.06 11.83 0.025 7. BD ( 1) C 10 - H 11 /114. BD*( 1) P 2 -Cl 4 0.08 0.47 0.006 8. BD ( 1) C 10 - C 12 / 65. RY*( 3) P 2 0.14 1.38 0.013 8. BD ( 1) C 10 - C 12 /115. BD*( 1) P 2 -Cl 5 0.06 0.62 0.006 9. BD ( 2) C 10 - C 12 / 72. RY*( 2)Cl 4 0.05 1.25 0.008 9. BD ( 2) C 10 - C 12 / 84. RY*( 2)Cl 7 0.06 1.25 0.008 9. BD ( 2) C 10 - C 12 /114. BD*( 1) P 2 -Cl 4 0.51 0.27 0.011 9. BD ( 2) C 10 - C 12 /115. BD*( 1) P 2 -Cl 5 1.89 0.27 0.021 10. BD ( 1) C 10 - C 15 / 66. RY*( 4) P 2 0.08 12.02 0.029 11. BD ( 1) C 12 - H 13 /115. BD*( 1) P 2 -Cl 5 0.07 0.46 0.005 12. BD ( 1) C 12 - H 14 /114. BD*( 1) P 2 -Cl 4 0.05 0.46 0.005 from unit 4 to unit 3 7. BD ( 1) C 10 - H 11 /118. BD*( 1) P 3 -Cl 8 0.05 0.47 0.005 8. BD ( 1) C 10 - C 12 / 69. RY*( 3) P 3 0.08 1.37 0.009 9. BD ( 2) C 10 - C 12 / 88. RY*( 2)Cl 8 0.06 1.20 0.008 9. BD ( 2) C 10 - C 12 /117. BD*( 1) P 3 -Cl 6 1.38 0.27 0.018 9. BD ( 2) C 10 - C 12 /118. BD*( 1) P 3 -Cl 8 0.53 0.28 0.011 11. BD ( 1) C 12 - H 13 / 67. RY*( 1) P 3 0.05 1.29 0.007 11. BD ( 1) C 12 - H 13 / 70. RY*( 4) P 3 0.12 11.92 0.033 12. BD ( 1) C 12 - H 14 / 67. RY*( 1) P 3 0.06 1.30 0.008 12. BD ( 1) C 12 - H 14 / 70. RY*( 4) P 3 0.08 11.92 0.027 12. BD ( 1) C 12 - H 14 /118. BD*( 1) P 3 -Cl 8 0.07 0.47 0.005 within unit 4 7. BD ( 1) C 10 - H 11 /100. RY*( 1) C 12 0.59 0.99 0.022 7. BD ( 1) C 10 - H 11 /107. RY*( 2) C 15 1.50 0.99 0.035 7. BD ( 1) C 10 - H 11 /121. BD*( 1) C 10 - C 12 0.53 0.97 0.020 7. BD ( 1) C 10 - H 11 /124. BD*( 1) C 12 - H 13 0.55 1.03 0.021 7. BD ( 1) C 10 - H 11 /125. BD*( 1) C 12 - H 14 3.29 1.04 0.052 7. BD ( 1) C 10 - H 11 /126. BD*( 1) C 15 - N 16 3.94 1.35 0.066 7. BD ( 1) C 10 - H 11 /127. BD*( 2) C 15 - N 16 5.08 0.64 0.051 8. BD ( 1) C 10 - C 12 /107. RY*( 2) C 15 1.87 1.15 0.042 8. BD ( 1) C 10 - C 12 /123. BD*( 1) C 10 - C 15 1.22 1.17 0.034 8. BD ( 1) C 10 - C 12 /126. BD*( 1) C 15 - N 16 3.94 1.51 0.069 8. BD ( 1) C 10 - C 12 /127. BD*( 2) C 15 - N 16 2.14 0.80 0.037 9. BD ( 2) C 10 - C 12 /108. RY*( 3) C 15 0.98 0.80 0.027 9. BD ( 2) C 10 - C 12 /128. BD*( 3) C 15 - N 16 13.13 0.45 0.073 10. BD ( 1) C 10 - C 15 /100. RY*( 1) C 12 0.91 1.17 0.029 10. BD ( 1) C 10 - C 15 /110. RY*( 1) N 16 1.48 2.09 0.050 10. BD ( 1) C 10 - C 15 /121. BD*( 1) C 10 - C 12 1.00 1.15 0.030 10. BD ( 1) C 10 - C 15 /124. BD*( 1) C 12 - H 13 2.23 1.22 0.047 10. BD ( 1) C 10 - C 15 /126. BD*( 1) C 15 - N 16 3.97 1.53 0.070 11. BD ( 1) C 12 - H 13 / 96. RY*( 2) C 10 0.75 1.13 0.026 11. BD ( 1) C 12 - H 13 /120. BD*( 1) C 10 - H 11 0.63 1.03 0.023 11. BD ( 1) C 12 - H 13 /123. BD*( 1) C 10 - C 15 5.22 1.01 0.065 12. BD ( 1) C 12 - H 14 / 95. RY*( 1) C 10 1.00 1.10 0.030 12. BD ( 1) C 12 - H 14 /120. BD*( 1) C 10 - H 11 3.73 1.04 0.056 13. BD ( 1) C 15 - N 16 / 98. RY*( 4) C 10 0.76 1.86 0.034 13. BD ( 1) C 15 - N 16 /106. RY*( 1) C 15 1.38 1.37 0.039 13. BD ( 1) C 15 - N 16 /121. BD*( 1) C 10 - C 12 0.61 1.44 0.027 13. BD ( 1) C 15 - N 16 /123. BD*( 1) C 10 - C 15 4.33 1.49 0.072 14. BD ( 2) C 15 - N 16 /120. BD*( 1) C 10 - H 11 3.59 0.82 0.049 14. BD ( 2) C 15 - N 16 /121. BD*( 1) C 10 - C 12 3.55 0.75 0.046 15. BD ( 3) C 15 - N 16 /122. BD*( 2) C 10 - C 12 8.66 0.30 0.050 20. CR ( 1) C 10 / 99. RY*( 1) H 11 0.73 11.09 0.080 20. CR ( 1) C 10 /102. RY*( 3) C 12 1.05 10.49 0.094 20. CR ( 1) C 10 /106. RY*( 1) C 15 0.89 10.48 0.087 20. CR ( 1) C 10 /126. BD*( 1) C 15 - N 16 2.96 10.94 0.161 21. CR ( 1) C 12 / 97. RY*( 3) C 10 0.69 10.68 0.077 21. CR ( 1) C 12 / 98. RY*( 4) C 10 0.51 10.95 0.067 21. CR ( 1) C 12 /104. RY*( 1) H 13 0.71 11.03 0.079 21. CR ( 1) C 12 /105. RY*( 1) H 14 0.74 11.03 0.081 21. CR ( 1) C 12 /123. BD*( 1) C 10 - C 15 0.63 10.57 0.073 22. CR ( 1) C 15 / 95. RY*( 1) C 10 0.63 10.67 0.073 22. CR ( 1) C 15 / 97. RY*( 3) C 10 0.55 10.69 0.068 22. CR ( 1) C 15 /110. RY*( 1) N 16 0.88 11.48 0.090 22. CR ( 1) C 15 /112. RY*( 3) N 16 0.91 10.75 0.089 22. CR ( 1) C 15 /121. BD*( 1) C 10 - C 12 0.56 10.54 0.069 23. CR ( 1) N 16 /106. RY*( 1) C 15 5.15 14.47 0.245 23. CR ( 1) N 16 /123. BD*( 1) C 10 - C 15 3.88 14.59 0.214 53. LP ( 1) N 16 /106. RY*( 1) C 15 10.90 0.84 0.086 53. LP ( 1) N 16 /109. RY*( 4) C 15 0.53 1.34 0.024 53. LP ( 1) N 16 /123. BD*( 1) C 10 - C 15 14.72 0.96 0.106 122. BD*( 2) C 10 - C 12 / 95. RY*( 1) C 10 0.75 0.59 0.041 122. BD*( 2) C 10 - C 12 /101. RY*( 2) C 12 1.94 0.53 0.063 122. BD*( 2) C 10 - C 12 /120. BD*( 1) C 10 - H 11 1.05 0.53 0.045 122. BD*( 2) C 10 - C 12 /121. BD*( 1) C 10 - C 12 1.43 0.46 0.050 122. BD*( 2) C 10 - C 12 /123. BD*( 1) C 10 - C 15 0.73 0.50 0.036 122. BD*( 2) C 10 - C 12 /124. BD*( 1) C 12 - H 13 1.11 0.52 0.047 122. BD*( 2) C 10 - C 12 /125. BD*( 1) C 12 - H 14 0.84 0.53 0.041 122. BD*( 2) C 10 - C 12 /128. BD*( 3) C 15 - N 16 13.14 0.13 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Pt) 16. CR ( 1)Pt 1 1.99438 -3.89431 29(g),115(r),117(r),118(r) 114(r),116(r),119(r),63(r) 67(r),123(r),101(r),95(r) 126(r) 17. CR ( 2)Pt 1 1.99368 -2.19550 122(r),115(r),117(r),114(r) 118(r),116(r),63(r),67(r) 66(r),119(r),121(r) 18. CR ( 3)Pt 1 1.99584 -2.19431 119(r),116(r),118(r),117(r) 122(r),67(r),114(r),65(r) 69(r),70(r),115(r),63(r) 19. CR ( 4)Pt 1 1.99678 -2.18156 32(g),114(r),118(r),119(r) 123(r),117(r),125(r),120(r) 124(r),68(r),64(r),115(r) 24. LP ( 1)Pt 1 1.99070 -0.32974 63(r),67(r),66(r),70(r) 29(g),101(r),95(r),31(g) 97(r),83(r),91(r),96(r) 75(r),79(r),71(r),87(r) 103(r),98(r),123(r),125(r) 127(r),94(r),86(r),128(r) 102(r),124(r),120(r),90(r) 78(r) 25. LP ( 2)Pt 1 1.92902 -0.33806 118(r),114(r),117(r),124(r) 125(r),100(r),120(r),123(r) 115(r),119(r),116(r),95(r) 128(r),96(r),108(r),68(r) 26. LP ( 3)Pt 1 1.90664 -0.33447 114(r),118(r),115(r),117(r) 116(r),119(r),100(r),96(r) 95(r),128(r),108(r),123(r) 64(r),120(r),68(r) 27. LP ( 4)Pt 1 1.83935 -0.36506 115(r),117(r),116(r),119(r) 29(g),95(r),66(r),101(r) 96(r),70(r),62(g),118(r) 83(r),91(r),128(r),63(r) 114(r),86(r),94(r),67(r) 76(r),80(r),78(r),82(r) 28. LP ( 5)Pt 1 1.66676 -0.35177 122(r),70(r),66(r),63(r) 67(r),101(r),116(r),119(r) 102(r),97(r),95(r),118(r) 115(r),79(r),114(r),71(r) 87(r),91(r),83(r),75(r) 117(r),96(r),65(r),124(r) 125(r),120(r),123(r),108(r) 103(r),68(r),69(r),121(r) 80(r),76(r) 29. LP*( 6)Pt 1 0.46063 0.01464 62(g),66(r),70(r),31(g) 96(r),115(r),116(r),119(r) 118(r),117(r),114(r),54(g) 72(r),107(r),108(r),88(r) 76(r),80(r),32(g),106(r) 97(r),127(r),84(r),104(r) 128(r),122(r),113(r),95(r) 92(r),63(r),102(r),111(r) 100(r),123(r),105(r),109(r) 78(r),90(r),124(r),69(r) 82(r),67(r),103(r),81(r) 77(r),112(r),125(r),75(r) 79(r),71(r),74(r),94(r) 83(r),68(r),91(r),86(r) 110(r),101(r) 30. LP*( 7)Pt 1 0.17162 0.24522 60(g),70(r),66(r),67(r) 65(r),55(g),63(r),56(g) 122(r),102(r),121(r),91(r) 69(r),83(r),108(r),87(r) 68(r),97(r),101(r),71(r) 115(r),79(r),116(r),117(r) 124(r),119(r),125(r),107(r) 92(r),78(r),98(r),82(r) 75(r),106(r),90(r),103(r) 126(r),84(r),123(r) 31. LP*( 8)Pt 1 0.14852 0.21064 66(r),29(g),63(r),102(r) 70(r),67(r),69(r),101(r) 54(g),60(g),125(r),124(r) 97(r),120(r),75(r),117(r) 95(r),108(r),71(r),119(r) 79(r),96(r),123(r),72(r) 65(r),115(r),106(r),83(r) 86(r),116(r),89(r),121(r) 87(r),88(r),73(r),94(r) 74(r) 32. LP*( 9)Pt 1 0.01719 0.00534 54. RY*( 1)Pt 1 0.00261 0.62300 55. RY*( 2)Pt 1 0.00198 0.50882 56. RY*( 3)Pt 1 0.00181 0.57686 57. RY*( 4)Pt 1 0.00123 0.65385 58. RY*( 5)Pt 1 0.00111 0.44339 59. RY*( 6)Pt 1 0.00098 0.52939 60. RY*( 7)Pt 1 0.00084 0.24826 61. RY*( 8)Pt 1 0.00083 0.63113 62. RY*( 9)Pt 1 0.00035 3.76378 ------------------------------- Total Lewis 77.31316 ( 98.9636%) Valence non-Lewis 0.79796 ( 1.0214%) Rydberg non-Lewis 0.01174 ( 0.0150%) ------------------------------- Total unit 1 78.12285 (100.0000%) Charge unit 1 -0.12285 Molecular unit 2 (PCl3) 1. BD ( 1) P 2 -Cl 4 1.97042 -0.55757 66(g),116(g),115(g),29(r) 63(g),114(g),57(r),32(r) 62(r),102(r),122(r),59(r) 55(r),30(r),119(r),108(r) 69(r) 2. BD ( 1) P 2 -Cl 5 1.96747 -0.55482 66(g),29(r),116(g),114(g) 63(g),115(g),30(r),122(r) 102(r),62(r),57(r),31(r) 54(r),55(r),58(r) 3. BD ( 1) P 2 -Cl 7 1.97017 -0.55641 66(g),114(g),115(g),29(r) 116(g),57(r),55(r),69(r) 118(r),119(r),62(r),101(r) 117(r) 33. LP ( 1) P 2 1.72363 -0.54053 29(r),66(g),30(r),31(r) 63(g),83(v),71(v),62(r) 75(v),122(r),114(g),115(g) 54(r),116(g),96(r),119(r) 88(r),80(r),118(r),95(r) 117(r),69(r),102(r),70(r) 108(r),104(r),120(r),98(r) 106(r),60(r),91(r),56(r) 107(r),124(r),100(r) 35. LP ( 1)Cl 4 1.99215 -0.74257 64(v),29(r),66(v),30(r) 31(r) 36. LP ( 2)Cl 4 1.94217 -0.37167 115(v),116(v),32(r),54(r) 55(r) 37. LP ( 3)Cl 4 1.93518 -0.35993 116(v),115(v),65(v) 38. LP ( 1)Cl 5 1.99202 -0.74293 65(v),29(r),66(v),30(r) 64(v),31(r) 39. LP ( 2)Cl 5 1.94411 -0.36989 116(v),114(v),54(r),30(r) 56(r),55(r),70(r),31(r) 40. LP ( 3)Cl 5 1.93449 -0.35839 114(v),116(v) 44. LP ( 1)Cl 7 1.99204 -0.74481 65(v),29(r),66(v),31(r) 30(r) 45. LP ( 2)Cl 7 1.94778 -0.37316 115(v),114(v),30(r),121(r) 54(r),31(r),56(r),102(r) 32(r),105(r) 46. LP ( 3)Cl 7 1.93806 -0.36119 114(v),115(v),64(v) 63. RY*( 1) P 2 0.00783 0.75336 64. RY*( 2) P 2 0.00630 0.58905 65. RY*( 3) P 2 0.00607 0.63293 66. RY*( 4) P 2 0.00176 11.24898 71. RY*( 1)Cl 4 0.00115 3.90452 72. RY*( 2)Cl 4 0.00021 0.85170 73. RY*( 3)Cl 4 0.00010 0.71070 74. RY*( 4)Cl 4 0.00003 3.82196 75. RY*( 1)Cl 5 0.00096 3.73889 76. RY*( 2)Cl 5 0.00026 0.86350 77. RY*( 3)Cl 5 0.00010 0.71310 78. RY*( 4)Cl 5 0.00003 3.83882 83. RY*( 1)Cl 7 0.00106 3.90882 84. RY*( 2)Cl 7 0.00018 0.85718 85. RY*( 3)Cl 7 0.00010 0.70674 86. RY*( 4)Cl 7 0.00003 3.92082 114. BD*( 1) P 2 -Cl 4 0.19328 -0.12015 119(r),71(g),74(g),32(r) 29(r),66(g),63(g),117(r) 57(r),122(r),54(r),118(r) 59(r) 115. BD*( 1) P 2 -Cl 5 0.21441 -0.12419 75(g),78(g),29(r),66(g) 63(g),122(r),30(r),32(r) 54(r),119(r),118(r),31(r) 57(r),61(r),62(r) 116. BD*( 1) P 2 -Cl 7 0.20457 -0.12246 119(r),83(g),117(r),86(g) 118(r),29(r),66(g),30(r) 57(r),32(r),122(r),61(r) 31(r),59(r) ------------------------------- Total Lewis 65.24969 ( 99.0310%) Valence non-Lewis 0.61227 ( 0.9293%) Rydberg non-Lewis 0.02617 ( 0.0397%) ------------------------------- Total unit 2 65.88813 (100.0000%) Charge unit 2 0.11187 Molecular unit 3 (PCl3) 4. BD ( 1) P 3 -Cl 6 1.97002 -0.55546 70(g),119(g),118(g),29(r) 117(g),67(g),30(r),56(r) 122(r),62(r),57(r),58(r) 98(r),54(r) 5. BD ( 1) P 3 -Cl 8 1.97091 -0.55950 70(g),119(g),117(g),29(r) 59(r),56(r),30(r),57(r) 32(r),122(r),62(r),116(r) 65(r) 6. BD ( 1) P 3 -Cl 9 1.97122 -0.55684 70(g),118(g),117(g),119(g) 29(r),56(r),65(r),116(r) 114(r),57(r),62(r),95(r) 115(r) 34. LP ( 1) P 3 1.73019 -0.53913 29(r),30(r),70(g),31(r) 91(v),67(g),87(v),79(v) 62(r),122(r),54(r),118(g) 119(g),117(g),116(r),55(r) 76(r),72(r),107(r),115(r) 114(r),101(r),65(r),103(r) 66(r),96(r),83(r),125(r) 56(r),124(r),61(r),98(r) 126(r),106(r) 41. LP ( 1)Cl 6 1.99235 -0.74179 69(v),30(r),70(v),29(r) 31(r),61(r) 42. LP ( 2)Cl 6 1.94489 -0.37070 119(v),118(v),31(r),54(r) 56(r),55(r),32(r),66(r) 30(r),65(r) 43. LP ( 3)Cl 6 1.93584 -0.35843 118(v),119(v),68(v) 47. LP ( 1)Cl 8 1.99213 -0.74166 68(v),70(v),30(r),29(r) 31(r) 48. LP ( 2)Cl 8 1.94050 -0.36953 119(v),117(v),32(r),54(r) 56(r) 49. LP ( 3)Cl 8 1.93257 -0.35825 117(v),119(v),69(v) 50. LP ( 1)Cl 9 1.99219 -0.74314 69(v),70(v),29(r),30(r) 68(v),31(r) 51. LP ( 2)Cl 9 1.94619 -0.37217 117(v),118(v),31(r),30(r) 54(r),55(r),32(r),121(r) 99(r) 52. LP ( 3)Cl 9 1.93694 -0.35945 118(v),117(v) 67. RY*( 1) P 3 0.00771 0.71200 68. RY*( 2) P 3 0.00634 0.59932 69. RY*( 3) P 3 0.00599 0.62607 70. RY*( 4) P 3 0.00175 11.33409 79. RY*( 1)Cl 6 0.00096 3.74621 80. RY*( 2)Cl 6 0.00027 0.88554 81. RY*( 3)Cl 6 0.00010 0.70861 82. RY*( 4)Cl 6 0.00003 3.82955 87. RY*( 1)Cl 8 0.00110 3.76812 88. RY*( 2)Cl 8 0.00021 0.80786 89. RY*( 3)Cl 8 0.00010 0.71349 90. RY*( 4)Cl 8 0.00002 3.93999 91. RY*( 1)Cl 9 0.00106 3.88005 92. RY*( 2)Cl 9 0.00018 0.87530 93. RY*( 3)Cl 9 0.00010 0.70657 94. RY*( 4)Cl 9 0.00003 3.94118 117. BD*( 1) P 3 -Cl 6 0.20352 -0.12211 79(g),116(r),82(g),29(r) 70(g),32(r),67(g),114(r) 122(r),31(r),54(r),30(r) 61(r),57(r) 118. BD*( 1) P 3 -Cl 8 0.18967 -0.11627 87(g),90(g),116(r),32(r) 29(r),70(g),67(g),122(r) 57(r),115(r),59(r),114(r) 54(r) 119. BD*( 1) P 3 -Cl 9 0.19966 -0.11900 116(r),114(r),91(g),94(g) 29(r),70(g),57(r),115(r) 31(r),32(r),30(r),122(r) 55(r),58(r) ------------------------------- Total Lewis 65.25594 ( 99.0606%) Valence non-Lewis 0.59285 ( 0.9000%) Rydberg non-Lewis 0.02597 ( 0.0394%) ------------------------------- Total unit 3 65.87476 (100.0000%) Charge unit 3 0.12524 Molecular unit 4 (C3H3N) 7. BD ( 1) C 10 - H 11 1.95714 -0.58581 31(r),127(v),126(v),125(v) 29(r),107(v),100(v),124(v) 121(g),62(r),114(r),30(r) 63(r),55(r),66(r),118(r) 8. BD ( 1) C 10 - C 12 1.97610 -0.74677 31(r),29(r),126(v),127(v) 107(v),123(g),30(r),61(r) 65(r),62(r),69(r),115(r) 117(r) 9. BD ( 2) C 10 - C 12 1.68198 -0.39452 29(r),31(r),128(v),62(r) 115(r),54(r),117(r),30(r) 108(v),118(r),114(r),60(r) 59(r),56(r),61(r),84(r) 88(r),72(r) 10. BD ( 1) C 10 - C 15 1.98347 -0.77091 31(r),126(g),124(v),29(r) 110(v),121(g),100(v),66(r) 55(r),32(r),57(r) 11. BD ( 1) C 12 - H 13 1.97269 -0.58178 123(v),31(r),29(r),30(r) 96(v),120(v),32(r),70(r) 59(r),115(r),56(r),67(r) 12. BD ( 1) C 12 - H 14 1.97773 -0.58304 31(r),120(v),29(r),30(r) 95(v),32(r),70(r),56(r) 118(r),114(r),67(r) 13. BD ( 1) C 15 - N 16 1.99613 -1.06095 123(g),106(g),98(v),121(v) 31(r),29(r),57(r) 14. BD ( 2) C 15 - N 16 1.98313 -0.37109 120(v),121(v) 15. BD ( 3) C 15 - N 16 1.95308 -0.37192 122(v),32(r) 20. CR ( 1) C 10 1.99893 -10.17610 31(r),126(v),29(r),102(v) 106(v),99(v),62(r) 21. CR ( 1) C 12 1.99918 -10.14760 31(r),29(r),30(r),105(v) 104(v),97(v),123(v),98(v) 62(r) 22. CR ( 1) C 15 1.99926 -10.15967 112(v),110(v),95(v),31(r) 121(v),97(v),29(r) 23. CR ( 1) N 16 1.99975 -14.16191 106(v),123(v),31(r) 53. LP ( 1) N 16 1.96562 -0.53101 123(v),106(v),109(v),31(r) 29(r) 95. RY*( 1) C 10 0.00811 0.51374 96. RY*( 2) C 10 0.00577 0.54512 97. RY*( 3) C 10 0.00274 0.52996 98. RY*( 4) C 10 0.00129 0.80239 99. RY*( 1) H 11 0.00134 0.90992 100. RY*( 1) C 12 0.00590 0.40149 101. RY*( 2) C 12 0.00458 0.45641 102. RY*( 3) C 12 0.00224 0.31215 103. RY*( 4) C 12 0.00063 0.81986 104. RY*( 1) H 13 0.00088 0.88039 105. RY*( 1) H 14 0.00113 0.88456 106. RY*( 1) C 15 0.01574 0.30425 107. RY*( 2) C 15 0.00644 0.40697 108. RY*( 3) C 15 0.00486 0.40699 109. RY*( 4) C 15 0.00109 0.81204 110. RY*( 1) N 16 0.00151 1.31677 111. RY*( 2) N 16 0.00048 0.60794 112. RY*( 3) N 16 0.00023 0.59122 113. RY*( 4) N 16 0.00010 0.61930 120. BD*( 1) C 10 - H 11 0.02276 0.45246 121. BD*( 1) C 10 - C 12 0.01228 0.38213 122. BD*( 2) C 10 - C 12 0.40456 -0.07534 128(v),30(r),101(g),121(g) 124(g),115(r),120(g),125(g) 95(g),117(r),123(g),118(r) 114(r),29(r),119(r),116(r) 32(r) 123. BD*( 1) C 10 - C 15 0.03404 0.42406 124. BD*( 1) C 12 - H 13 0.01227 0.44457 125. BD*( 1) C 12 - H 14 0.01223 0.45019 126. BD*( 1) C 15 - N 16 0.00920 0.76092 127. BD*( 2) C 15 - N 16 0.02587 0.04962 128. BD*( 3) C 15 - N 16 0.07180 0.05161 ------------------------------- Total Lewis 27.44419 ( 97.6166%) Valence non-Lewis 0.60502 ( 2.1520%) Rydberg non-Lewis 0.06504 ( 0.2313%) ------------------------------- Total unit 4 28.11426 (100.0000%) Charge unit 4 -0.11426 1|1|UNPC-UNK|SP|RB3LYP|LANL2DZ|C3H3Cl6N1P2Pt1|PCUSER|08-Feb-2011|0||# b3lyp/lanl2dz pop=(nbo,full) geom=connectivity||Title Card Required||0 ,1|Pt,0,-0.052032,0.736392,-0.199453|P,0,2.063077,-0.271419,0.101689|P ,0,-1.640133,-1.026446,-0.018603|Cl,0,2.994111,-1.118087,-1.752108|Cl, 0,2.386814,-1.944998,1.565657|Cl,0,-1.174576,-3.057236,-0.855702|Cl,0, 3.673517,1.153136,0.760446|Cl,0,-2.345625,-1.546614,2.035171|Cl,0,-3.5 88067,-0.607254,-1.051762|C,0,-1.097282,2.616431,-0.610043|H,0,-1.5851 78,2.535747,-1.580571|C,0,0.320921,2.84257,-0.555418|H,0,0.871067,2.94 2624,-1.48849|H,0,0.769926,3.305295,0.319848|C,0,-1.973161,3.012962,0. 46668|N,0,-2.704188,3.353118,1.331996||Version=IA32W-G03RevE.01|State= 1-A|HF=-392.7211327|RMSD=8.822e-005|Thermal=0.|Dipole=0.6789221,0.6820 022,-1.1219067|PG=C01 [X(C3H3Cl6N1P2Pt1)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 08 16:02:02 2011.