Entering Link 1 = C:\G03W\l1.exe PID= 3356. 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 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\rks08\mod2\mini\cl2COnbo.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 0.00754 -0.07599 0.00038 Cl -1.38044 1.97549 0.00221 Cl 2.08805 1.18818 -0.00385 C -1.76472 -0.96125 0.00046 O -2.86337 -1.41851 -0.00533 C 1.27864 -1.89234 -0.69984 H 2.11747 -1.44285 -1.25299 H 0.63216 -2.58855 -1.25672 C 1.28236 -1.88933 0.7047 H 0.63868 -2.58234 1.26844 H 2.12373 -1.43553 1.2504 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.007538 -0.075994 0.000379 2 17 0 -1.380440 1.975488 0.002206 3 17 0 2.088046 1.188182 -0.003850 4 6 0 -1.764721 -0.961251 0.000463 5 8 0 -2.863371 -1.418512 -0.005333 6 6 0 1.278640 -1.892339 -0.699844 7 1 0 2.117473 -1.442851 -1.252988 8 1 0 0.632162 -2.588547 -1.256724 9 6 0 1.282355 -1.889332 0.704695 10 1 0 0.638683 -2.582344 1.268436 11 1 0 2.123730 -1.435526 1.250403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.476906 0.000000 3 Cl 2.434476 3.556724 0.000000 4 C 1.981056 2.961775 4.411790 0.000000 5 O 3.169307 3.703833 5.595658 1.190022 0.000000 6 C 2.324892 4.745910 3.260239 3.258742 4.226478 7 H 2.809102 5.049351 2.912653 4.107859 5.134787 8 H 2.878087 5.144501 4.237095 3.158110 3.892777 9 C 2.325815 4.745609 3.259182 3.262200 4.232358 10 H 2.878907 5.143348 4.235119 3.164182 3.904020 11 H 2.808764 5.047001 2.908310 4.111853 5.142795 6 7 8 9 10 6 C 0.000000 7 H 1.100749 0.000000 8 H 1.101251 1.875842 0.000000 9 C 1.404547 2.174693 2.181471 0.000000 10 H 2.181692 3.137331 2.525176 1.101083 0.000000 11 H 2.174010 2.503410 3.136864 1.100749 1.876401 11 11 H 0.000000 Stoichiometry C3H4Cl2OPt Framework group C1[X(C3H4Cl2OPt)] Deg. of freedom 27 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 0.007538 -0.075994 0.000379 2 17 0 -1.380438 1.975490 0.002206 3 17 0 2.088047 1.188180 -0.003850 4 6 0 -1.764722 -0.961249 0.000463 5 8 0 -2.863372 -1.418509 -0.005333 6 6 0 1.278638 -1.892340 -0.699844 7 1 0 2.117472 -1.442853 -1.252988 8 1 0 0.632160 -2.588547 -1.256724 9 6 0 1.282353 -1.889333 0.704695 10 1 0 0.638681 -2.582344 1.268436 11 1 0 2.123729 -1.435528 1.250403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4402762 1.1087677 0.6561021 Standard basis: LANL2DZ (5D, 7F) There are 82 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. 82 basis functions, 184 primitive gaussians, 84 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 317.7566683249 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 5707 LenC2= 986 LenP2D= 4604. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 Defaulting to unpruned grid for atomic number 78. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.90D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+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) 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) 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 4 forward-backward iterations SCF Done: E(RB+HF-LYP) = -341.035145782 A.U. after 12 cycles Convg = 0.4465D-04 -V/T = 2.4258 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30810 -10.41044 -10.28314 -10.28262 -4.02839 Alpha occ. eigenvalues -- -2.25761 -2.24817 -2.21411 -1.21097 -0.84731 Alpha occ. eigenvalues -- -0.76910 -0.76232 -0.65475 -0.64086 -0.54634 Alpha occ. eigenvalues -- -0.54250 -0.51549 -0.51403 -0.50091 -0.43148 Alpha occ. eigenvalues -- -0.42807 -0.39475 -0.37064 -0.36622 -0.35556 Alpha occ. eigenvalues -- -0.34758 -0.31783 -0.29279 -0.28466 -0.28244 Alpha occ. eigenvalues -- -0.27996 Alpha virt. eigenvalues -- -0.13987 -0.12173 -0.10358 -0.07659 0.01088 Alpha virt. eigenvalues -- 0.01642 0.02773 0.03810 0.09935 0.11494 Alpha virt. eigenvalues -- 0.13830 0.14126 0.16576 0.19620 0.20313 Alpha virt. eigenvalues -- 0.22394 0.24358 0.24779 0.26865 0.29960 Alpha virt. eigenvalues -- 0.30689 0.33539 0.36125 0.41368 0.43797 Alpha virt. eigenvalues -- 0.44106 0.47582 0.48836 0.50624 0.56527 Alpha virt. eigenvalues -- 0.59948 0.70505 0.73345 0.74207 0.74310 Alpha virt. eigenvalues -- 0.76808 0.79140 0.81600 0.83655 0.92968 Alpha virt. eigenvalues -- 0.93740 1.00151 1.05712 1.08068 1.09815 Alpha virt. eigenvalues -- 1.26731 1.29410 1.63556 4.76549 8.07091 Alpha virt. eigenvalues -- 10.05303 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.30810 -10.41044 -10.28314 -10.28262 -4.02839 1 1 Pt 1S 0.00042 0.00077 0.00003 0.00000 0.99388 2 2S 0.00022 0.00068 0.00023 0.00002 -0.01660 3 3S -0.00074 0.00542 0.00312 0.00030 -0.02245 4 4PX 0.00001 -0.00056 0.00034 0.00003 -0.00139 5 4PY 0.00001 -0.00024 -0.00029 -0.00003 -0.00344 6 4PZ 0.00000 0.00000 0.00001 -0.00014 -0.00001 7 5PX 0.00041 -0.00510 0.00386 0.00036 -0.00795 8 5PY 0.00012 -0.00217 -0.00361 -0.00035 0.00148 9 5PZ 0.00000 0.00000 0.00015 -0.00154 0.00001 10 6PX 0.00029 0.00037 -0.00047 -0.00004 0.00164 11 6PY 0.00013 -0.00030 0.00012 0.00001 0.00328 12 6PZ 0.00000 0.00000 -0.00006 0.00066 0.00000 13 7D 0 -0.00002 0.00007 -0.00008 -0.00001 -0.00916 14 7D+1 0.00000 0.00000 0.00000 -0.00005 -0.00001 15 7D-1 0.00000 0.00000 -0.00001 0.00006 -0.00001 16 7D+2 0.00001 0.00003 -0.00002 0.00000 0.00120 17 7D-2 0.00004 0.00001 -0.00016 -0.00001 0.00070 18 8D 0 0.00042 -0.00125 -0.00021 -0.00002 0.01047 19 8D+1 0.00000 0.00000 0.00007 -0.00066 0.00001 20 8D-1 0.00000 0.00000 -0.00009 0.00098 0.00000 21 8D+2 -0.00045 0.00113 -0.00076 -0.00008 -0.00019 22 8D-2 -0.00067 0.00170 -0.00124 -0.00012 0.00267 23 2 Cl 1S 0.00001 -0.00006 -0.00008 -0.00001 -0.00070 24 2S 0.00000 -0.00018 0.00041 0.00004 0.00690 25 3PX -0.00001 0.00002 -0.00009 -0.00001 0.00002 26 3PY -0.00002 0.00012 0.00009 0.00001 0.00008 27 3PZ 0.00000 0.00000 -0.00001 0.00009 0.00000 28 4PX -0.00006 0.00010 0.00032 0.00003 0.00230 29 4PY 0.00004 -0.00017 -0.00041 -0.00004 -0.00420 30 4PZ 0.00000 0.00000 0.00003 -0.00030 -0.00001 31 3 Cl 1S -0.00001 -0.00001 0.00002 0.00000 -0.00066 32 2S 0.00027 -0.00018 -0.00028 -0.00003 0.00787 33 3PX 0.00001 0.00011 0.00003 0.00000 0.00002 34 3PY 0.00001 0.00005 0.00005 0.00000 0.00009 35 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 36 4PX -0.00025 -0.00015 -0.00013 -0.00001 -0.00419 37 4PY -0.00017 -0.00003 0.00010 0.00001 -0.00331 38 4PZ 0.00000 0.00000 0.00000 0.00002 0.00001 39 4 C 1S 0.00008 0.99774 0.00001 0.00000 -0.00045 40 2S -0.00014 0.01480 -0.00014 -0.00001 0.00132 41 3S 0.00370 -0.01205 0.00096 0.00009 0.00923 42 4PX 0.00017 -0.00252 -0.00009 -0.00001 0.00117 43 4PY 0.00007 -0.00104 0.00012 0.00001 0.00096 44 4PZ 0.00000 -0.00001 0.00000 0.00005 0.00000 45 5PX -0.00128 -0.00333 0.00117 0.00011 -0.00855 46 5PY -0.00047 -0.00163 0.00103 0.00010 -0.00569 47 5PZ -0.00001 0.00001 -0.00001 0.00005 -0.00001 48 5 O 1S 0.99884 -0.00020 0.00000 0.00000 0.00010 49 2S 0.00667 0.00034 -0.00018 -0.00002 0.00284 50 3S -0.00515 -0.00173 0.00066 0.00006 -0.01061 51 4PX 0.00174 -0.00044 0.00002 0.00000 -0.00020 52 4PY 0.00070 -0.00020 0.00003 0.00000 -0.00025 53 4PZ 0.00001 0.00000 0.00000 0.00001 0.00000 54 5PX -0.00172 -0.00065 -0.00005 -0.00001 -0.00155 55 5PY -0.00072 -0.00018 -0.00021 -0.00002 0.00021 56 5PZ -0.00001 -0.00001 0.00001 -0.00006 -0.00003 57 6 C 1S 0.00000 -0.00001 0.63529 0.76933 -0.00030 58 2S -0.00004 -0.00008 0.01009 0.01263 -0.00189 59 3S -0.00005 0.00032 -0.00827 -0.01608 0.00738 60 4PX 0.00002 0.00007 -0.00017 -0.00024 -0.00080 61 4PY -0.00003 0.00005 0.00011 0.00021 0.00163 62 4PZ 0.00000 -0.00009 0.00010 0.00042 0.00041 63 5PX -0.00001 -0.00019 0.00108 0.00054 -0.00211 64 5PY 0.00001 0.00016 -0.00143 -0.00124 0.00233 65 5PZ 0.00002 0.00017 0.00080 -0.00310 0.00093 66 7 H 1S 0.00003 0.00000 -0.00020 0.00004 -0.00089 67 2S -0.00006 -0.00016 0.00185 0.00174 0.00230 68 8 H 1S -0.00002 0.00006 -0.00021 0.00004 -0.00092 69 2S 0.00012 -0.00057 0.00185 0.00142 0.00210 70 9 C 1S 0.00000 -0.00001 0.76930 -0.63532 -0.00030 71 2S -0.00004 -0.00008 0.01230 -0.01050 -0.00188 72 3S -0.00006 0.00033 -0.01116 0.01423 0.00734 73 4PX 0.00002 0.00007 -0.00021 0.00021 -0.00079 74 4PY -0.00003 0.00005 0.00015 -0.00018 0.00163 75 4PZ 0.00000 0.00009 -0.00018 0.00040 -0.00041 76 5PX -0.00001 -0.00016 0.00116 -0.00034 -0.00220 77 5PY 0.00000 0.00019 -0.00164 0.00094 0.00224 78 5PZ -0.00003 -0.00016 -0.00019 -0.00320 -0.00095 79 10 H 1S -0.00002 0.00006 -0.00020 -0.00008 -0.00091 80 2S 0.00012 -0.00055 0.00209 -0.00104 0.00204 81 11 H 1S 0.00003 0.00000 -0.00019 -0.00008 -0.00089 82 2S -0.00005 -0.00019 0.00214 -0.00136 0.00238 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -2.25761 -2.24817 -2.21411 -1.21097 -0.84731 1 1 Pt 1S 0.00157 0.00183 0.00001 0.00148 -0.00628 2 2S -0.00145 -0.00129 0.00000 0.01145 0.04700 3 3S -0.00383 -0.00092 0.00001 0.00898 0.01590 4 4PX 0.92660 -0.36825 0.00037 0.00180 -0.02818 5 4PY 0.36799 0.92742 0.00078 0.00029 0.04065 6 4PZ -0.00063 -0.00059 0.99804 0.00002 -0.00003 7 5PX 0.00453 0.00156 -0.00001 -0.02472 0.01613 8 5PY 0.00344 0.00201 0.00000 -0.00021 -0.00564 9 5PZ -0.00001 0.00000 0.00639 -0.00008 0.00002 10 6PX -0.00107 0.00013 0.00000 -0.00355 -0.00227 11 6PY -0.00001 -0.00041 0.00000 -0.00101 -0.00034 12 6PZ 0.00000 0.00000 -0.00073 -0.00003 -0.00001 13 7D 0 0.00136 0.00102 0.00000 -0.00454 -0.03217 14 7D+1 -0.00001 0.00000 -0.00060 0.00002 0.00005 15 7D-1 0.00000 0.00000 -0.00244 0.00001 -0.00005 16 7D+2 -0.00073 0.00290 0.00000 0.00413 -0.01602 17 7D-2 -0.00347 0.00084 -0.00001 0.00401 -0.04905 18 8D 0 -0.00002 0.00057 -0.00001 -0.01722 -0.01350 19 8D+1 0.00000 0.00001 -0.00061 -0.00006 -0.00002 20 8D-1 0.00001 0.00000 0.00127 0.00000 -0.00004 21 8D+2 0.00131 -0.00206 0.00000 0.02304 -0.00366 22 8D-2 0.00214 -0.00298 0.00001 0.03786 -0.01271 23 2 Cl 1S -0.00054 0.00266 0.00000 0.00115 0.02997 24 2S 0.00035 0.00175 0.00000 0.00336 0.01414 25 3PX -0.00045 0.00181 0.00000 -0.00027 0.00431 26 3PY 0.00045 -0.00284 0.00000 -0.00108 -0.00705 27 3PZ 0.00000 0.00000 0.00010 0.00000 -0.00001 28 4PX 0.00068 0.00159 0.00000 0.00481 -0.00098 29 4PY 0.00060 -0.00189 0.00000 -0.00025 0.00076 30 4PZ 0.00000 0.00000 0.00022 -0.00001 0.00001 31 3 Cl 1S 0.00315 0.00057 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0.00000 0.00000 0.00000 79 10 H 1S 0.00013 -0.00001 0.00000 0.00000 0.00000 80 2S 0.00075 -0.00007 0.00000 0.00000 -0.00002 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00003 0.00004 0.00000 0.00000 0.00000 51 52 53 54 55 51 4PX 0.82118 52 4PY 0.00000 0.84314 53 4PZ 0.00000 0.00000 0.85218 54 5PX 0.09249 0.00000 0.00000 0.05283 55 5PY 0.00000 0.14931 0.00000 0.00000 0.10882 56 5PZ 0.00000 0.00000 0.16542 0.00000 0.00000 57 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00001 0.00000 0.00000 0.00008 0.00000 60 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 5PX 0.00003 0.00000 0.00003 0.00020 0.00003 64 5PY 0.00000 0.00000 0.00000 -0.00002 0.00002 65 5PZ -0.00001 0.00000 0.00000 -0.00002 0.00000 66 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2S 0.00000 0.00000 0.00000 0.00001 -0.00002 70 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2S 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00001 0.00000 0.00000 0.00008 0.00000 73 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000 74 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5PX 0.00003 0.00000 0.00003 0.00019 0.00003 77 5PY 0.00000 0.00000 0.00000 -0.00002 0.00002 78 5PZ -0.00001 0.00000 0.00000 -0.00002 0.00000 79 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00001 -0.00002 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 5PZ 0.12811 57 6 C 1S 0.00000 2.07939 58 2S 0.00000 -0.03745 0.37415 59 3S 0.00000 -0.03425 0.25020 0.33836 60 4PX 0.00000 0.00000 0.00000 0.00000 0.54728 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 5PX 0.00014 0.00000 0.00000 0.00000 0.09236 64 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 65 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 66 7 H 1S 0.00000 -0.00209 0.03588 0.04881 0.07654 67 2S 0.00000 -0.00086 0.01492 0.01843 0.03395 68 8 H 1S 0.00000 -0.00205 0.03498 0.04289 0.04814 69 2S -0.00004 -0.00086 0.01424 0.01097 0.02160 70 9 C 1S 0.00000 0.00000 -0.00063 0.00065 0.00000 71 2S 0.00000 -0.00063 0.01181 -0.00259 0.00000 72 3S 0.00000 0.00065 -0.00262 -0.04113 0.00002 73 4PX 0.00000 0.00000 0.00000 -0.00002 0.02132 74 4PY 0.00000 0.00000 0.00000 0.00003 0.00000 75 4PZ 0.00000 -0.00557 0.06401 0.03761 0.00004 76 5PX 0.00014 0.00000 0.00000 -0.00001 -0.00612 77 5PY -0.00001 0.00000 0.00000 0.00002 0.00000 78 5PZ 0.00001 0.00097 -0.00208 -0.01598 0.00002 79 10 H 1S 0.00000 0.00000 -0.00020 -0.00195 -0.00026 80 2S -0.00004 0.00014 -0.00238 -0.00293 -0.00112 81 11 H 1S 0.00000 0.00000 -0.00020 -0.00235 -0.00026 82 2S 0.00000 0.00014 -0.00247 -0.00500 -0.00032 61 62 63 64 65 61 4PY 0.49030 62 4PZ 0.00000 0.57524 63 5PX 0.00000 0.00000 0.06754 64 5PY 0.07574 0.00000 0.00000 0.05127 65 5PZ 0.00000 0.03669 0.00000 0.00000 0.02043 66 7 H 1S 0.02373 0.03219 0.02592 0.00833 0.00585 67 2S 0.00636 0.01579 0.01969 0.00404 0.00327 68 8 H 1S 0.05134 0.03198 0.01724 0.01606 0.00348 69 2S 0.02905 0.01783 0.01066 0.01322 0.00205 70 9 C 1S 0.00000 -0.00557 0.00000 0.00000 0.00097 71 2S 0.00000 0.06401 0.00000 0.00000 -0.00208 72 3S -0.00003 0.03760 0.00001 -0.00002 -0.01598 73 4PX 0.00000 -0.00004 -0.00594 0.00000 -0.00002 74 4PY 0.03461 0.00005 0.00000 0.00600 0.00002 75 4PZ -0.00004 0.15052 0.00001 -0.00002 0.00442 76 5PX 0.00000 -0.00001 -0.01987 0.00000 -0.00001 77 5PY 0.00621 0.00002 0.00000 -0.00643 0.00001 78 5PZ -0.00002 0.00442 0.00001 -0.00001 -0.00097 79 10 H 1S -0.00014 -0.00127 -0.00223 -0.00222 -0.00300 80 2S -0.00041 -0.00763 -0.00249 -0.00227 -0.00207 81 11 H 1S -0.00015 -0.00120 -0.00341 -0.00113 -0.00264 82 2S -0.00096 -0.00615 -0.00280 -0.00138 -0.00049 66 67 68 69 70 66 7 H 1S 0.20344 67 2S 0.06235 0.05248 68 8 H 1S -0.00039 -0.00238 0.20637 69 2S -0.00357 -0.00289 0.07544 0.07631 70 9 C 1S 0.00000 0.00014 0.00000 0.00014 2.07940 71 2S -0.00020 -0.00246 -0.00020 -0.00239 -0.03747 72 3S -0.00234 -0.00497 -0.00195 -0.00294 -0.03425 73 4PX -0.00025 -0.00033 -0.00027 -0.00117 0.00000 74 4PY -0.00014 -0.00091 -0.00015 -0.00040 0.00000 75 4PZ -0.00121 -0.00619 -0.00126 -0.00758 0.00000 76 5PX -0.00335 -0.00278 -0.00226 -0.00254 0.00000 77 5PY -0.00109 -0.00132 -0.00225 -0.00227 0.00000 78 5PZ -0.00271 -0.00056 -0.00293 -0.00199 0.00000 79 10 H 1S 0.00000 0.00010 -0.00001 -0.00038 -0.00205 80 2S 0.00012 0.00098 -0.00039 -0.00081 -0.00087 81 11 H 1S -0.00001 -0.00035 0.00000 0.00012 -0.00209 82 2S -0.00036 0.00006 0.00010 0.00099 -0.00086 71 72 73 74 75 71 2S 0.37429 72 3S 0.25023 0.33846 73 4PX 0.00000 0.00000 0.54712 74 4PY 0.00000 0.00000 0.00000 0.49027 75 4PZ 0.00000 0.00000 0.00000 0.00000 0.57525 76 5PX 0.00000 0.00000 0.09203 0.00000 0.00000 77 5PY 0.00000 0.00000 0.00000 0.07612 0.00000 78 5PZ 0.00000 0.00000 0.00000 0.00000 0.03661 79 10 H 1S 0.03503 0.04291 0.04776 0.05092 0.03282 80 2S 0.01431 0.01095 0.02143 0.02863 0.01828 81 11 H 1S 0.03587 0.04883 0.07699 0.02415 0.03135 82 2S 0.01487 0.01842 0.03424 0.00641 0.01541 76 77 78 79 80 76 5PX 0.06717 77 5PY 0.00000 0.05157 78 5PZ 0.00000 0.00000 0.02039 79 10 H 1S 0.01714 0.01597 0.00367 0.20638 80 2S 0.01064 0.01310 0.00219 0.07533 0.07602 81 11 H 1S 0.02605 0.00846 0.00562 -0.00039 -0.00355 82 2S 0.01981 0.00407 0.00311 -0.00237 -0.00284 81 82 81 11 H 1S 0.20342 82 2S 0.06229 0.05248 Gross orbital populations: 1 1 1 Pt 1S 1.98745 2 2S 0.28993 3 3S 0.32898 4 4PX 2.00109 5 4PY 2.00026 6 4PZ 1.99684 7 5PX 0.19528 8 5PY 0.27186 9 5PZ 0.09209 10 6PX 0.02643 11 6PY 0.01958 12 6PZ 0.03445 13 7D 0 1.70318 14 7D+1 1.62953 15 7D-1 1.60063 16 7D+2 1.54231 17 7D-2 1.09648 18 8D 0 0.22376 19 8D+1 0.22913 20 8D-1 0.22313 21 8D+2 0.23839 22 8D-2 0.24841 23 2 Cl 1S 1.17304 24 2S 0.77847 25 3PX 0.87272 26 3PY 0.75459 27 3PZ 0.91945 28 4PX 0.90433 29 4PY 0.77327 30 4PZ 0.98870 31 3 Cl 1S 1.16946 32 2S 0.76875 33 3PX 0.76930 34 3PY 0.87648 35 3PZ 0.91363 36 4PX 0.77436 37 4PY 0.91568 38 4PZ 0.99127 39 4 C 1S 1.99844 40 2S 0.86579 41 3S 0.63085 42 4PX 0.90788 43 4PY 0.63172 44 4PZ 0.59911 45 5PX 0.12119 46 5PY 0.11237 47 5PZ 0.10541 48 5 O 1S 1.99922 49 2S 0.99579 50 3S 0.84709 51 4PX 1.13779 52 4PY 1.10601 53 4PZ 1.10345 54 5PX 0.18140 55 5PY 0.32876 56 5PZ 0.36391 57 6 C 1S 1.99823 58 2S 0.75024 59 3S 0.62192 60 4PX 0.86488 61 4PY 0.77601 62 4PZ 0.93571 63 5PX 0.20727 64 5PY 0.18775 65 5PZ 0.03426 66 7 H 1S 0.50341 67 2S 0.19797 68 8 H 1S 0.51002 69 2S 0.23328 70 9 C 1S 1.99823 71 2S 0.75041 72 3S 0.62185 73 4PX 0.86466 74 4PY 0.77582 75 4PZ 0.93572 76 5PX 0.20637 77 5PY 0.18875 78 5PZ 0.03416 79 10 H 1S 0.51004 80 2S 0.23305 81 11 H 1S 0.50339 82 2S 0.19775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Pt 17.239271 0.230735 0.267386 0.096188 0.008911 0.091619 2 Cl 0.230735 6.929990 -0.004320 0.012602 -0.001634 -0.001389 3 Cl 0.267386 -0.004320 6.920378 -0.001582 0.000009 -0.004524 4 C 0.096188 0.012602 -0.001582 5.303016 0.570473 -0.002493 5 O 0.008911 -0.001634 0.000009 0.570473 7.484686 0.000578 6 C 0.091619 -0.001389 -0.004524 -0.002493 0.000578 5.310536 7 H -0.012948 -0.000011 0.002758 -0.000405 0.000000 0.370739 8 H -0.010131 -0.000010 0.000291 -0.001146 -0.000081 0.362821 9 C 0.091117 -0.001380 -0.004546 -0.002333 0.000560 0.311603 10 H -0.009891 -0.000010 0.000296 -0.001166 -0.000078 -0.032429 11 H -0.013083 -0.000011 0.002782 -0.000400 0.000000 -0.030769 7 8 9 10 11 1 Pt -0.012948 -0.010131 0.091117 -0.009891 -0.013083 2 Cl -0.000011 -0.000010 -0.001380 -0.000010 -0.000011 3 Cl 0.002758 0.000291 -0.004546 0.000296 0.002782 4 C -0.000405 -0.001146 -0.002333 -0.001166 -0.000400 5 O 0.000000 -0.000081 0.000560 -0.000078 0.000000 6 C 0.370739 0.362821 0.311603 -0.032429 -0.030769 7 H 0.380617 -0.009233 -0.030686 0.001208 -0.000662 8 H -0.009233 0.433563 -0.032403 -0.001593 0.001216 9 C -0.030686 -0.032403 5.310478 0.362827 0.370731 10 H 0.001208 -0.001593 0.362827 0.433071 -0.009147 11 H -0.000662 0.001216 0.370731 -0.009147 0.380481 Mulliken atomic charges: 1 1 Pt 0.020827 2 Cl -0.164562 3 Cl -0.178930 4 C 0.027245 5 O -0.063422 6 C -0.376293 7 H 0.298622 8 H 0.256706 9 C -0.375967 10 H 0.256911 11 H 0.298863 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Pt 0.020827 2 Cl -0.164562 3 Cl -0.178930 4 C 0.027245 5 O -0.063422 6 C 0.179035 7 H 0.000000 8 H 0.000000 9 C 0.179807 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1195.0102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4833 Y= -7.6993 Z= 0.0116 Tot= 7.7145 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.5261 YY= -71.9122 ZZ= -69.7330 XY= -3.7520 XZ= 0.0087 YZ= -0.0147 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8023 YY= 0.8116 ZZ= 2.9907 XY= -3.7520 XZ= 0.0087 YZ= -0.0147 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7697 YYY= -24.5950 ZZZ= 0.0322 XYY= 4.8916 XXY= -9.9219 XXZ= 0.0835 XZZ= 1.8554 YZZ= -7.4010 YYZ= 0.0317 XYZ= 0.0316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1074.8898 YYYY= -836.7737 ZZZZ= -136.6974 XXXY= -21.3429 XXXZ= -0.0446 YYYX= 9.8466 YYYZ= -0.0052 ZZZX= 0.0224 ZZZY= -0.0378 XXYY= -330.7226 XXZZ= -185.2809 YYZZ= -152.6841 XXYZ= -0.0485 YYXZ= -0.0111 ZZXY= -1.2949 N-N= 3.177566683249D+02 E-N=-1.386219187302D+03 KE= 2.391890395004D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.30810 29.12562 2 (A)--O -10.41044 15.96967 3 (A)--O -10.28314 15.96515 4 (A)--O -10.28262 15.96752 5 (A)--O -4.02839 1.66296 6 (A)--O -2.25761 2.31268 7 (A)--O -2.24817 2.31760 8 (A)--O -2.21411 2.31841 9 (A)--O -1.21097 2.83161 10 (A)--O -0.84731 1.47236 11 (A)--O -0.76910 0.56896 12 (A)--O -0.76232 0.56731 13 (A)--O -0.65475 1.31713 14 (A)--O -0.64086 2.16974 15 (A)--O -0.54634 1.45440 16 (A)--O -0.54250 1.68616 17 (A)--O -0.51549 1.94032 18 (A)--O -0.51403 1.87328 19 (A)--O -0.50091 1.20038 20 (A)--O -0.43148 1.10466 21 (A)--O -0.42807 1.35381 22 (A)--O -0.39475 2.01560 23 (A)--O -0.37064 2.01779 24 (A)--O -0.36622 2.02275 25 (A)--O -0.35556 1.16429 26 (A)--O -0.34758 1.37137 27 (A)--O -0.31783 1.63561 28 (A)--O -0.29279 1.01961 29 (A)--O -0.28466 1.12476 30 (A)--O -0.28244 0.94927 31 (A)--O -0.27996 1.09374 32 (A)--V -0.13987 2.17822 33 (A)--V -0.12173 1.74652 34 (A)--V -0.10358 2.10477 35 (A)--V -0.07659 1.80618 36 (A)--V 0.01088 1.06411 37 (A)--V 0.01642 0.45821 38 (A)--V 0.02773 0.61108 39 (A)--V 0.03810 0.69739 40 (A)--V 0.09935 0.69121 41 (A)--V 0.11494 1.10630 42 (A)--V 0.13830 0.98695 43 (A)--V 0.14126 0.74610 44 (A)--V 0.16576 0.88687 45 (A)--V 0.19620 0.83631 46 (A)--V 0.20313 0.87692 47 (A)--V 0.22394 1.17121 48 (A)--V 0.24358 1.26632 49 (A)--V 0.24779 1.42529 50 (A)--V 0.26865 0.94208 51 (A)--V 0.29960 1.44287 52 (A)--V 0.30689 1.46492 53 (A)--V 0.33539 1.55958 54 (A)--V 0.36125 1.35789 55 (A)--V 0.41368 1.40818 56 (A)--V 0.43797 1.71659 57 (A)--V 0.44106 1.57867 58 (A)--V 0.47582 2.48731 59 (A)--V 0.48836 1.27293 60 (A)--V 0.50624 1.96295 61 (A)--V 0.56527 2.74129 62 (A)--V 0.59948 2.64138 63 (A)--V 0.70505 2.04933 64 (A)--V 0.73345 1.72376 65 (A)--V 0.74207 2.38344 66 (A)--V 0.74310 2.35823 67 (A)--V 0.76808 1.68982 68 (A)--V 0.79140 1.85163 69 (A)--V 0.81600 2.07451 70 (A)--V 0.83655 1.85419 71 (A)--V 0.92968 2.40701 72 (A)--V 0.93740 2.26443 73 (A)--V 1.00151 2.71313 74 (A)--V 1.05712 2.46461 75 (A)--V 1.08068 2.31108 76 (A)--V 1.09815 2.53289 77 (A)--V 1.26731 2.34293 78 (A)--V 1.29410 2.87572 79 (A)--V 1.63556 4.04552 80 (A)--V 4.76549 2.31143 81 (A)--V 8.07091 2.90915 82 (A)--V 10.05303 3.31077 Total kinetic energy from orbitals= 2.391890395004D+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: 20628 in NPA, 27285 in NBO ( 6291057 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Pt 1 S Cor( 5S) 1.99668 -3.96564 2 Pt 1 S Val( 6S) 0.54076 -0.05578 3 Pt 1 S Ryd( 7S) 0.00151 3.49732 4 Pt 1 px Cor( 5p) 1.99715 -2.23428 5 Pt 1 px Val( 6p) 0.24530 0.23220 6 Pt 1 px Ryd( 7p) 0.00158 0.48397 7 Pt 1 py Cor( 5p) 1.99896 -2.23333 8 Pt 1 py Val( 6p) 0.20339 0.19754 9 Pt 1 py Ryd( 7p) 0.00274 0.53473 10 Pt 1 pz Cor( 5p) 1.99621 -2.20811 11 Pt 1 pz Val( 6p) 0.10187 0.04728 12 Pt 1 pz Ryd( 7p) 0.00138 0.14999 13 Pt 1 dxy Val( 5d) 1.36037 -0.36019 14 Pt 1 dxy Ryd( 6d) 0.00308 1.03841 15 Pt 1 dxz Val( 5d) 1.86848 -0.35113 16 Pt 1 dxz Ryd( 6d) 0.00127 0.47038 17 Pt 1 dyz Val( 5d) 1.83664 -0.34318 18 Pt 1 dyz Ryd( 6d) 0.00078 0.48591 19 Pt 1 dx2y2 Val( 5d) 1.77569 -0.37739 20 Pt 1 dx2y2 Ryd( 6d) 0.00228 0.60101 21 Pt 1 dz2 Val( 5d) 1.94878 -0.34578 22 Pt 1 dz2 Ryd( 6d) 0.00162 0.63505 23 Cl 2 S Val( 3S) 1.91903 -0.70959 24 Cl 2 S Ryd( 4S) 0.00009 8.10509 25 Cl 2 px Val( 3p) 1.83012 -0.28397 26 Cl 2 px Ryd( 4p) 0.00023 0.88935 27 Cl 2 py Val( 3p) 1.60229 -0.28255 28 Cl 2 py Ryd( 4p) 0.00046 1.03886 29 Cl 2 pz Val( 3p) 1.93379 -0.28608 30 Cl 2 pz Ryd( 4p) 0.00009 0.78149 31 Cl 3 S Val( 3S) 1.90960 -0.70671 32 Cl 3 S Ryd( 4S) 0.00011 8.42158 33 Cl 3 px Val( 3p) 1.62569 -0.28438 34 Cl 3 px Ryd( 4p) 0.00036 1.01969 35 Cl 3 py Val( 3p) 1.84545 -0.28611 36 Cl 3 py Ryd( 4p) 0.00039 0.93644 37 Cl 3 pz Val( 3p) 1.93000 -0.28673 38 Cl 3 pz Ryd( 4p) 0.00016 0.78156 39 C 4 S Cor( 1S) 1.99922 -10.30330 40 C 4 S Val( 2S) 1.22235 -0.44456 41 C 4 S Ryd( 3S) 0.03286 0.81145 42 C 4 px Val( 2p) 0.81066 -0.11969 43 C 4 px Ryd( 3p) 0.01873 0.55918 44 C 4 py Val( 2p) 0.64344 -0.19573 45 C 4 py Ryd( 3p) 0.00580 0.39117 46 C 4 pz Val( 2p) 0.62884 -0.21039 47 C 4 pz Ryd( 3p) 0.00238 0.29897 48 O 5 S Cor( 1S) 1.99986 -19.06665 49 O 5 S Val( 2S) 1.74455 -1.05990 50 O 5 S Ryd( 3S) 0.00318 1.78254 51 O 5 px Val( 2p) 1.59573 -0.45606 52 O 5 px Ryd( 3p) 0.00070 0.63290 53 O 5 py Val( 2p) 1.52735 -0.40440 54 O 5 py Ryd( 3p) 0.00052 0.71189 55 O 5 pz Val( 2p) 1.51754 -0.39436 56 O 5 pz Ryd( 3p) 0.00056 0.70827 57 C 6 S Cor( 1S) 1.99922 -10.15779 58 C 6 S Val( 2S) 1.11559 -0.35737 59 C 6 S Ryd( 3S) 0.00171 1.02163 60 C 6 px Val( 2p) 1.12102 -0.15021 61 C 6 px Ryd( 3p) 0.00522 0.34063 62 C 6 py Val( 2p) 1.02182 -0.17006 63 C 6 py Ryd( 3p) 0.00520 0.32964 64 C 6 pz Val( 2p) 1.11811 -0.13487 65 C 6 pz Ryd( 3p) 0.00393 0.24652 66 H 7 S Val( 1S) 0.73134 0.05929 67 H 7 S Ryd( 2S) 0.00182 0.86448 68 H 8 S Val( 1S) 0.75546 0.03795 69 H 8 S Ryd( 2S) 0.00086 0.85763 70 C 9 S Cor( 1S) 1.99922 -10.15788 71 C 9 S Val( 2S) 1.11565 -0.35737 72 C 9 S Ryd( 3S) 0.00170 1.02139 73 C 9 px Val( 2p) 1.12051 -0.15018 74 C 9 px Ryd( 3p) 0.00521 0.34002 75 C 9 py Val( 2p) 1.02118 -0.16998 76 C 9 py Ryd( 3p) 0.00520 0.32987 77 C 9 pz Val( 2p) 1.11797 -0.13485 78 C 9 pz Ryd( 3p) 0.00393 0.24647 79 H 10 S Val( 1S) 0.75540 0.03808 80 H 10 S Ryd( 2S) 0.00086 0.85757 81 H 11 S Val( 1S) 0.73137 0.05918 82 H 11 S Ryd( 2S) 0.00183 0.86475 [ 80 electrons found in the effective core potential] WARNING: 4 low occupancy (<1.9990e) core orbitals found on Pt 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Pt 1 0.11348 67.98899 9.88128 0.01625 77.88652 Cl 2 -0.28612 10.00000 7.28524 0.00088 17.28612 Cl 3 -0.31176 10.00000 7.31074 0.00102 17.31176 C 4 0.63571 1.99922 3.30530 0.05977 5.36429 O 5 -0.38998 1.99986 6.38517 0.00496 8.38998 C 6 -0.39182 1.99922 4.37654 0.01607 6.39182 H 7 0.26684 0.00000 0.73134 0.00182 0.73316 H 8 0.24368 0.00000 0.75546 0.00086 0.75632 C 9 -0.39057 1.99922 4.37532 0.01604 6.39057 H 10 0.24374 0.00000 0.75540 0.00086 0.75626 H 11 0.26680 0.00000 0.73137 0.00183 0.73320 ======================================================================= * Total * 0.00000 95.98650 45.89315 0.12035 142.00000 Natural Population -------------------------------------------------------- Effective Core 80.00000 Core 15.98650 ( 99.9156% of 16) Valence 45.89315 ( 99.7677% of 46) Natural Minimal Basis 141.87965 ( 99.9152% of 142) Natural Rydberg Basis 0.12035 ( 0.0848% of 142) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Pt 1 [core]6S( 0.54)5d( 8.79)6p( 0.55)6d( 0.01)7p( 0.01) Cl 2 [core]3S( 1.92)3p( 5.37) Cl 3 [core]3S( 1.91)3p( 5.40) C 4 [core]2S( 1.22)2p( 2.08)3S( 0.03)3p( 0.03) O 5 [core]2S( 1.74)2p( 4.64) C 6 [core]2S( 1.12)2p( 3.26)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.76) C 9 [core]2S( 1.12)2p( 3.26)3p( 0.01) H 10 1S( 0.76) H 11 1S( 0.73) 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) 1.90 140.00329 1.99671 8 12 0 11 3 7 0.55 2(2) 1.90 140.00329 1.99671 8 12 0 11 3 7 0.55 3(1) 1.80 139.86151 2.13849 8 11 0 12 1 7 0.55 4(2) 1.80 139.86151 2.13849 8 11 0 12 1 7 0.55 5(1) 1.70 139.86151 2.13849 8 11 0 12 1 7 0.55 6(2) 1.70 139.86151 2.13849 8 11 0 12 1 7 0.55 7(1) 1.60 139.86151 2.13849 8 11 0 12 1 7 0.55 8(2) 1.60 139.86151 2.13849 8 11 0 12 1 7 0.55 9(1) 1.50 139.59661 2.40339 8 10 0 13 0 7 1.21 10(2) 1.50 139.59661 2.40339 8 10 0 13 0 7 1.21 11(1) 1.90 140.00329 1.99671 8 12 0 11 3 7 0.55 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Pt 1 -------------------------------------------------------- Effective Core 80.00000 Core 15.98659 ( 99.916% of 16) Valence Lewis 44.01670 ( 95.688% of 46) ================== ============================ Total Lewis 140.00329 ( 98.594% of 142) ----------------------------------------------------- Valence non-Lewis 1.92633 ( 1.357% of 142) Rydberg non-Lewis 0.07038 ( 0.050% of 142) ================== ============================ Total non-Lewis 1.99671 ( 1.406% of 142) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92290) BD ( 1)Pt 1 -Cl 2 ( 30.97%) 0.5565*Pt 1 s( 45.22%)p 0.31( 13.94%)d 0.90( 40.84%) 0.0009 -0.6725 0.0024 -0.0012 0.1549 -0.0024 0.0004 -0.3361 0.0490 0.0000 -0.0041 -0.0003 0.5615 0.0463 -0.0289 0.0000 0.0575 -0.0006 0.2878 -0.0051 0.0632 0.0070 ( 69.03%) 0.8308*Cl 2 s( 9.66%)p 9.35( 90.34%) -0.3108 0.0060 -0.5046 -0.0071 0.8054 0.0040 0.0012 0.0000 2. (1.89024) BD ( 1)Pt 1 -Cl 3 ( 25.92%) 0.5091*Pt 1 s( 16.45%)p 3.13( 51.41%)d 1.95( 32.14%) 0.0020 -0.4053 -0.0133 -0.0015 -0.5498 0.0260 -0.0006 -0.4571 0.0464 0.0000 0.0023 0.0000 -0.5023 -0.0087 0.0110 0.0000 -0.0181 0.0002 -0.2321 -0.0456 0.1120 0.0068 ( 74.08%) 0.8607*Cl 3 s( 12.16%)p 7.22( 87.84%) -0.3487 0.0063 0.8038 0.0089 0.4819 0.0031 -0.0015 0.0000 3. (1.91408) BD ( 1)Pt 1 - C 4 ( 25.42%) 0.5042*Pt 1 s( 21.95%)p 2.27( 49.88%)d 1.28( 28.17%) 0.0003 0.4683 -0.0129 -0.0001 -0.6436 0.0066 -0.0001 -0.2906 0.0052 0.0000 0.0010 -0.0001 0.4469 -0.0002 -0.0287 0.0005 0.0016 0.0001 0.2535 -0.0153 -0.1289 -0.0047 ( 74.58%) 0.8636* C 4 s( 63.31%)p 0.58( 36.69%) 0.0000 0.7943 -0.0472 0.5589 0.0511 0.2270 0.0184 0.0035 -0.0003 4. (1.99033) BD ( 1)Pt 1 - C 6 ( 87.03%) 0.9329*Pt 1 s( 0.38%)p 2.12( 0.81%)d99.99( 98.80%) -0.0001 0.0619 0.0027 0.0000 0.0383 -0.0038 0.0001 -0.0578 0.0023 0.0000 -0.0574 -0.0043 -0.0664 -0.0047 -0.5308 0.0030 0.8370 -0.0080 -0.0339 -0.0043 -0.0044 -0.0048 ( 12.97%) 0.3601* C 6 s( 5.83%)p16.14( 94.17%) 0.0003 0.2415 0.0017 -0.5868 -0.0093 0.7706 0.0047 -0.0037 0.0575 5. (1.99884) BD ( 1) C 4 - O 5 ( 26.10%) 0.5109* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0019 0.0019 -0.3793 0.0138 0.9251 -0.0063 0.0013 0.0000 ( 73.90%) 0.8596* O 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0036 -0.0003 -0.3862 -0.0003 0.9224 -0.0019 0.0013 0.0000 6. (1.99822) BD ( 2) C 4 - O 5 ( 25.99%) 0.5098* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0015 0.0000 -0.0031 -0.0002 -0.0027 -0.0001 0.9998 -0.0206 ( 74.01%) 0.8603* O 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0013 -0.0001 -0.0051 0.0001 -0.0035 0.0000 1.0000 -0.0005 7. (1.99653) BD ( 3) C 4 - O 5 ( 31.03%) 0.5570* C 4 s( 38.89%)p 1.57( 61.11%) 0.0004 -0.5985 -0.1755 0.7204 -0.0538 0.2977 -0.0228 0.0021 -0.0003 ( 68.97%) 0.8305* O 5 s( 39.22%)p 1.55( 60.78%) 0.0000 -0.6255 -0.0320 -0.7198 0.0157 -0.2989 0.0062 -0.0056 0.0001 8. (1.97787) BD ( 1) C 6 - H 7 ( 63.44%) 0.7965* C 6 s( 30.05%)p 2.33( 69.95%) -0.0004 0.5481 -0.0079 0.6450 0.0031 0.3160 0.0228 -0.4276 0.0163 ( 36.56%) 0.6046* H 7 s(100.00%) 1.0000 0.0042 9. (1.98023) BD ( 1) C 6 - H 8 ( 62.26%) 0.7891* C 6 s( 29.44%)p 2.40( 70.56%) 0.0004 -0.5426 0.0038 0.4804 0.0217 0.5398 -0.0043 0.4273 -0.0201 ( 37.74%) 0.6143* H 8 s(100.00%) -1.0000 -0.0027 10. (1.99679) BD ( 1) C 6 - C 9 ( 49.99%) 0.7070* C 6 s( 34.52%)p 1.90( 65.48%) -0.0001 0.5871 0.0211 0.0843 -0.0202 -0.1145 0.0306 0.7954 -0.0252 ( 50.01%) 0.7072* C 9 s( 33.79%)p 1.96( 66.21%) -0.0001 0.5809 0.0210 0.0965 -0.0197 -0.1396 0.0306 -0.7945 0.0267 11. (1.98158) BD ( 1) C 9 - H 10 ( 62.29%) 0.7893* C 9 s( 30.56%)p 2.27( 69.44%) 0.0004 -0.5528 0.0036 0.5041 0.0222 0.5032 -0.0044 -0.4313 0.0225 ( 37.71%) 0.6141* H 10 s(100.00%) -1.0000 -0.0027 12. (1.97929) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 31.16%)p 2.21( 68.84%) -0.0004 0.5582 -0.0078 0.6204 0.0026 0.3537 0.0230 0.4213 -0.0190 ( 36.53%) 0.6044* H 11 s(100.00%) 1.0000 0.0042 13. (1.99676) CR ( 1)Pt 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0013 0.0000 0.0000 0.0012 -0.0001 0.0000 0.0013 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0007 0.0001 -0.0003 0.0000 14. (1.99715) CR ( 2)Pt 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0013 0.0000 -1.0000 0.0007 0.0000 0.0000 0.0012 -0.0001 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0008 0.0001 -0.0004 0.0000 15. (1.99897) 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 -0.0004 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 16. (1.99621) CR ( 4)Pt 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99922) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0001 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 18. (1.99986) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (1.99922) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0003 0.0000 -0.0003 0.0000 -0.0003 0.0000 20. (1.99922) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0003 0.0000 21. (1.99476) LP ( 1)Pt 1 s( 2.65%)p 0.02( 0.04%)d36.67( 97.31%) 0.0000 0.1629 0.0004 -0.0002 -0.0157 -0.0020 0.0000 0.0115 -0.0045 0.0000 0.0000 0.0000 0.0769 0.0060 0.0005 0.0000 0.0024 0.0000 0.0364 -0.0029 0.9827 -0.0114 22. (1.91398) LP ( 2)Pt 1 s( 0.01%)p12.31( 0.18%)d99.99( 99.81%) 0.0007 0.0120 -0.0011 -0.0009 -0.0105 -0.0012 0.0007 -0.0409 -0.0033 0.0000 0.0000 0.0000 0.4504 0.0038 0.0033 0.0000 -0.0016 0.0000 -0.8917 -0.0053 -0.0039 0.0047 23. (1.87045) LP ( 3)Pt 1 s( 0.02%)p12.19( 0.27%)d99.99( 99.70%) 0.0000 0.0150 -0.0003 0.0000 -0.0161 0.0002 0.0000 -0.0051 -0.0001 0.0000 -0.0494 0.0009 0.0056 -0.0004 0.8447 -0.0114 0.5322 -0.0077 0.0056 -0.0004 -0.0051 -0.0002 24. (0.22920) LP*( 4)Pt 1 s( 13.04%)p 6.42( 83.81%)d 0.24( 3.15%) 0.0000 0.3602 0.0270 0.0000 0.5045 -0.0230 0.0000 -0.7633 0.0211 0.0000 -0.0056 -0.0008 -0.1339 -0.0109 0.0515 -0.0001 -0.0829 -0.0002 -0.0334 -0.0220 -0.0311 -0.0364 25. (0.09504) LP*( 5)Pt 1 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 0.0041 0.0002 0.0000 0.0069 0.0003 0.0000 -0.0080 -0.0001 0.0000 0.9887 0.1162 -0.0013 0.0001 0.0113 0.0107 0.0748 0.0545 -0.0004 0.0001 -0.0005 -0.0004 26. (1.97652) LP ( 1)Cl 2 s( 61.98%)p 0.61( 38.02%) 0.7873 0.0015 -0.6115 0.0010 -0.0793 -0.0001 0.0003 0.0000 27. (1.96667) LP ( 2)Cl 2 s( 28.36%)p 2.53( 71.64%) 0.5325 0.0000 0.6095 0.0008 0.5873 -0.0023 -0.0028 0.0000 28. (1.93379) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0016 0.0000 0.0025 0.0000 0.0007 0.0000 1.0000 -0.0007 29. (1.97451) LP ( 1)Cl 3 s( 87.55%)p 0.14( 12.45%) 0.9357 0.0018 0.3281 -0.0019 0.1298 0.0001 -0.0011 0.0000 30. (1.96831) LP ( 2)Cl 3 s( 0.29%)p99.99( 99.71%) 0.0537 -0.0022 -0.4962 0.0001 0.8665 -0.0019 0.0002 0.0000 31. (1.93001) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0005 0.0000 0.0016 0.0000 0.0007 0.0000 1.0000 -0.0013 32. (1.97909) LP ( 1) O 5 s( 60.87%)p 0.64( 39.13%) -0.0003 0.7800 -0.0186 -0.5758 -0.0096 -0.2442 -0.0052 -0.0027 0.0000 33. (0.88172) LP ( 1) C 9 s( 4.34%)p22.06( 95.66%) 0.0000 0.2073 -0.0196 -0.5922 -0.0224 0.7752 0.0288 -0.0561 -0.0213 34. (0.00324) RY*( 1)Pt 1 s( 4.68%)p11.56( 54.11%)d 8.80( 41.21%) 0.0000 -0.0408 0.2125 0.0000 -0.0237 0.0412 0.0000 -0.0676 -0.7310 0.0000 -0.0006 0.0003 0.0011 -0.2239 -0.0015 -0.0013 0.0024 0.0015 0.0016 0.5962 0.0077 0.0803 35. (0.00176) RY*( 2)Pt 1 s( 38.61%)p 1.52( 58.63%)d 0.07( 2.76%) 0.0000 -0.0136 0.6212 0.0000 -0.0370 -0.7546 0.0000 0.0198 0.1228 0.0000 0.0007 0.0011 0.0001 -0.1414 0.0012 -0.0008 -0.0019 -0.0014 -0.0008 -0.0774 0.0014 0.0400 36. (0.00125) RY*( 3)Pt 1 s( 3.56%)p 0.71( 2.53%)d26.36( 93.91%) 0.0000 0.0409 0.1843 0.0000 0.0000 0.0620 0.0000 -0.0156 0.1456 0.0000 -0.0002 -0.0005 -0.0284 0.6462 -0.0007 -0.0131 0.0010 0.0025 -0.0093 0.2617 0.0013 0.6722 37. (0.00104) RY*( 4)Pt 1 s( 36.45%)p 0.94( 34.36%)d 0.80( 29.19%) 0.0000 0.0011 0.6037 0.0000 0.0142 0.5799 0.0000 0.0151 -0.0832 0.0000 0.0003 -0.0001 0.0192 -0.2130 -0.0007 -0.0340 0.0003 -0.0016 0.0104 -0.4597 0.0006 0.1833 38. (0.00100) RY*( 5)Pt 1 s( 0.05%)p 0.98( 0.05%)d99.99( 99.89%) 0.0000 0.0003 0.0231 0.0000 0.0005 0.0195 0.0000 0.0005 -0.0024 0.0000 -0.0107 -0.0040 0.0004 0.0003 0.0111 0.9992 0.0028 0.0004 0.0003 -0.0122 0.0001 0.0163 39. (0.00059) RY*( 6)Pt 1 s( 14.65%)p 0.19( 2.77%)d 5.64( 82.59%) 0.0000 -0.0019 0.3827 0.0000 -0.0265 0.1628 0.0000 0.0155 0.0150 0.0000 0.0003 -0.0002 -0.0153 0.5410 0.0000 0.0016 0.0000 -0.0086 -0.0113 0.1702 -0.0094 -0.7097 40. (0.00029) RY*( 7)Pt 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 -0.0003 0.0009 0.0000 0.0000 -0.0048 0.0000 -0.0002 -0.0144 0.0000 -0.0569 0.0120 -0.0003 0.0127 0.0015 -0.0011 0.0067 0.9980 0.0000 -0.0145 -0.0002 -0.0069 41. (0.00028) RY*( 8)Pt 1 s( 2.26%)p21.12( 47.77%)d22.09( 49.97%) 0.0000 0.0129 0.1498 0.0000 -0.0012 0.2461 0.0000 0.0105 0.6458 0.0000 -0.0013 0.0003 0.0078 -0.4143 0.0002 0.0008 -0.0001 0.0236 -0.0046 0.5715 0.0046 -0.0281 42. (0.00008) RY*( 9)Pt 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 43. (0.00053) RY*( 1)Cl 2 s( 5.14%)p18.47( 94.86%) 0.0036 0.2266 0.0051 -0.3105 -0.0045 0.9232 0.0000 0.0007 44. (0.00017) RY*( 2)Cl 2 s( 1.73%)p56.72( 98.27%) -0.0024 0.1316 -0.0017 0.9489 0.0039 0.2869 0.0000 -0.0021 45. (0.00009) RY*( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 46. (0.00002) RY*( 4)Cl 2 s( 93.13%)p 0.07( 6.87%) 47. (0.00043) RY*( 1)Cl 3 s( 1.98%)p49.46( 98.02%) 0.0036 0.1407 -0.0073 0.5200 -0.0023 0.8425 0.0000 -0.0001 48. (0.00030) RY*( 2)Cl 3 s( 1.35%)p73.21( 98.65%) -0.0035 0.1160 0.0030 -0.8537 0.0035 0.5076 0.0000 0.0002 49. (0.00015) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 0.0000 0.0003 0.0000 -0.0001 0.0013 1.0000 50. (0.00003) RY*( 4)Cl 3 s( 96.67%)p 0.03( 3.33%) 51. (0.01872) RY*( 1) C 4 s( 46.22%)p 1.16( 53.78%) 0.0000 -0.1045 0.6717 0.1190 0.6627 0.0397 0.2880 0.0005 0.0022 52. (0.00646) RY*( 2) C 4 s( 50.77%)p 0.97( 49.23%) 0.0000 0.0041 0.7125 0.1013 -0.6746 0.0490 -0.1568 0.0002 -0.0040 53. (0.00347) RY*( 3) C 4 s( 0.81%)p99.99( 99.19%) 0.0000 -0.0026 0.0899 0.0155 0.3164 -0.0050 -0.9442 0.0000 -0.0007 54. (0.00186) RY*( 4) C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0014 0.0004 -0.0040 0.0002 -0.0020 0.0206 0.9998 55. (0.00101) RY*( 1) O 5 s( 94.69%)p 0.06( 5.31%) 0.0000 -0.0074 0.9731 -0.0339 -0.1794 -0.0137 0.1381 -0.0002 -0.0212 56. (0.00056) RY*( 2) O 5 s( 0.04%)p99.99( 99.96%) 0.0000 -0.0002 0.0196 -0.0007 -0.0131 -0.0003 -0.0016 0.0005 0.9997 57. (0.00041) RY*( 3) O 5 s( 2.87%)p33.85( 97.13%) 0.0000 -0.0057 0.1693 -0.0055 0.1735 -0.0042 -0.9701 0.0000 -0.0027 58. (0.00015) RY*( 4) O 5 s( 2.30%)p42.49( 97.70%) 0.0000 0.0175 0.1506 0.0005 0.9681 0.0009 0.1993 0.0000 0.0100 59. (0.00531) RY*( 1) C 6 s( 0.09%)p99.99( 99.91%) 0.0000 -0.0032 0.0300 -0.0188 0.7828 -0.0110 0.6197 -0.0007 0.0427 60. (0.00393) RY*( 2) C 6 s( 21.99%)p 3.55( 78.01%) 0.0000 0.0137 0.4687 0.0222 0.3815 -0.0237 -0.5443 0.0207 0.5804 61. (0.00208) RY*( 3) C 6 s( 10.53%)p 8.50( 89.47%) 0.0000 0.0335 0.3227 -0.0284 0.3203 0.0336 -0.3645 -0.0289 -0.8103 62. (0.00029) RY*( 4) C 6 s( 67.56%)p 0.48( 32.44%) 0.0000 -0.0287 0.8214 0.0022 -0.3716 0.0026 0.4306 -0.0269 -0.0136 63. (0.00184) RY*( 1) H 7 s(100.00%) -0.0042 1.0000 64. (0.00086) RY*( 1) H 8 s(100.00%) -0.0027 1.0000 65. (0.00530) RY*( 1) C 9 s( 0.20%)p99.99( 99.80%) 0.0000 -0.0031 0.0443 -0.0174 0.7930 -0.0127 0.6033 0.0003 -0.0685 66. (0.00225) RY*( 2) C 9 s( 26.68%)p 2.75( 73.32%) 0.0000 0.0407 0.5149 -0.0231 0.4809 0.0312 -0.6342 0.0092 0.3133 67. (0.00163) RY*( 3) C 9 s( 1.68%)p58.58( 98.32%) 0.0000 0.0023 0.1295 0.0092 0.1187 -0.0055 -0.2727 -0.0380 -0.9451 68. (0.00028) RY*( 4) C 9 s( 71.59%)p 0.40( 28.41%) 0.0000 -0.0270 0.8457 0.0010 -0.3527 0.0050 0.3965 0.0244 -0.0439 69. (0.00086) RY*( 1) H 10 s(100.00%) -0.0027 1.0000 70. (0.00185) RY*( 1) H 11 s(100.00%) -0.0042 1.0000 71. (0.26129) BD*( 1)Pt 1 -Cl 2 ( 69.03%) 0.8308*Pt 1 s( 45.22%)p 0.31( 13.94%)d 0.90( 40.84%) 0.0009 -0.6725 0.0024 -0.0012 0.1549 -0.0024 0.0004 -0.3361 0.0490 0.0000 -0.0041 -0.0003 0.5615 0.0463 -0.0289 0.0000 0.0575 -0.0006 0.2878 -0.0051 0.0632 0.0070 ( 30.97%) -0.5565*Cl 2 s( 9.66%)p 9.35( 90.34%) -0.3108 0.0060 -0.5046 -0.0071 0.8054 0.0040 0.0012 0.0000 72. (0.14553) BD*( 1)Pt 1 -Cl 3 ( 74.08%) 0.8607*Pt 1 s( 16.45%)p 3.13( 51.41%)d 1.95( 32.14%) 0.0020 -0.4053 -0.0133 -0.0015 -0.5498 0.0260 -0.0006 -0.4571 0.0464 0.0000 0.0023 0.0000 -0.5023 -0.0087 0.0110 0.0000 -0.0181 0.0002 -0.2321 -0.0456 0.1120 0.0068 ( 25.92%) -0.5091*Cl 3 s( 12.16%)p 7.22( 87.84%) -0.3487 0.0063 0.8038 0.0089 0.4819 0.0031 -0.0015 0.0000 73. (0.13244) BD*( 1)Pt 1 - C 4 ( 74.58%) 0.8636*Pt 1 s( 21.95%)p 2.27( 49.88%)d 1.28( 28.17%) 0.0003 0.4683 -0.0129 -0.0001 -0.6436 0.0066 -0.0001 -0.2906 0.0052 0.0000 0.0010 -0.0001 0.4469 -0.0002 -0.0287 0.0005 0.0016 0.0001 0.2535 -0.0153 -0.1289 -0.0047 ( 25.42%) -0.5042* C 4 s( 63.31%)p 0.58( 36.69%) 0.0000 0.7943 -0.0472 0.5589 0.0511 0.2270 0.0184 0.0035 -0.0003 74. (0.71954) BD*( 1)Pt 1 - C 6 ( 12.97%) 0.3601*Pt 1 s( 0.38%)p 2.12( 0.81%)d99.99( 98.80%) 0.0001 -0.0619 -0.0027 0.0000 -0.0383 0.0038 -0.0001 0.0578 -0.0023 0.0000 0.0574 0.0043 0.0664 0.0047 0.5308 -0.0030 -0.8370 0.0080 0.0339 0.0043 0.0044 0.0048 ( 87.03%) -0.9329* C 6 s( 5.83%)p16.14( 94.17%) -0.0003 -0.2415 -0.0017 0.5868 0.0093 -0.7706 -0.0047 0.0037 -0.0575 75. (0.12598) BD*( 1) C 4 - O 5 ( 73.90%) 0.8596* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0019 0.0019 -0.3793 0.0138 0.9251 -0.0063 0.0013 0.0000 ( 26.10%) -0.5109* O 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0036 -0.0003 -0.3862 -0.0003 0.9224 -0.0019 0.0013 0.0000 76. (0.14867) BD*( 2) C 4 - O 5 ( 74.01%) 0.8603* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0015 0.0000 -0.0031 -0.0002 -0.0027 -0.0001 0.9998 -0.0206 ( 25.99%) -0.5098* O 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0013 -0.0001 -0.0051 0.0001 -0.0035 0.0000 1.0000 -0.0005 77. (0.01404) BD*( 3) C 4 - O 5 ( 68.97%) 0.8305* C 4 s( 38.89%)p 1.57( 61.11%) 0.0004 -0.5985 -0.1755 0.7204 -0.0538 0.2977 -0.0228 0.0021 -0.0003 ( 31.03%) -0.5570* O 5 s( 39.22%)p 1.55( 60.78%) 0.0000 -0.6255 -0.0320 -0.7198 0.0157 -0.2989 0.0062 -0.0056 0.0001 78. (0.01300) BD*( 1) C 6 - H 7 ( 36.56%) 0.6046* C 6 s( 30.05%)p 2.33( 69.95%) 0.0004 -0.5481 0.0079 -0.6450 -0.0031 -0.3160 -0.0228 0.4276 -0.0163 ( 63.44%) -0.7965* H 7 s(100.00%) -1.0000 -0.0042 79. (0.01307) BD*( 1) C 6 - H 8 ( 37.74%) 0.6143* C 6 s( 29.44%)p 2.40( 70.56%) -0.0004 0.5426 -0.0038 -0.4804 -0.0217 -0.5398 0.0043 -0.4273 0.0201 ( 62.26%) -0.7891* H 8 s(100.00%) 1.0000 0.0027 80. (0.00233) BD*( 1) C 6 - C 9 ( 50.01%) 0.7072* C 6 s( 34.52%)p 1.90( 65.48%) -0.0001 0.5871 0.0211 0.0843 -0.0202 -0.1145 0.0306 0.7954 -0.0252 ( 49.99%) -0.7070* C 9 s( 33.79%)p 1.96( 66.21%) -0.0001 0.5809 0.0210 0.0965 -0.0197 -0.1396 0.0306 -0.7945 0.0267 81. (0.01313) BD*( 1) C 9 - H 10 ( 37.71%) 0.6141* C 9 s( 30.56%)p 2.27( 69.44%) -0.0004 0.5528 -0.0036 -0.5041 -0.0222 -0.5032 0.0044 0.4313 -0.0225 ( 62.29%) -0.7893* H 10 s(100.00%) 1.0000 0.0027 82. (0.01307) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 31.16%)p 2.21( 68.84%) 0.0004 -0.5582 0.0078 -0.6204 -0.0026 -0.3537 -0.0230 -0.4213 0.0190 ( 63.47%) -0.7967* H 11 s(100.00%) -1.0000 -0.0042 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)Pt 1 -Cl 2 90.0 124.1 -- -- -- 90.1 302.3 1.8 2. BD ( 1)Pt 1 -Cl 3 90.1 31.3 90.2 38.1 6.8 -- -- -- 3. BD ( 1)Pt 1 - C 4 90.0 206.5 89.9 204.1 2.4 89.7 21.9 4.6 4. BD ( 1)Pt 1 - C 6 107.5 305.0 -- -- -- 86.9 127.6 14.6 5. BD ( 1) C 4 - O 5 90.3 202.6 89.9 111.7 90.9 89.9 112.8 90.2 6. BD ( 2) C 4 - O 5 90.3 202.6 179.7 40.5 90.0 179.6 34.9 89.9 9. BD ( 1) C 6 - H 8 120.4 227.1 119.0 226.8 1.4 -- -- -- 10. BD ( 1) C 6 - C 9 0.2 39.0 7.8 307.4 7.8 170.2 305.2 9.8 11. BD ( 1) C 9 - H 10 59.2 227.1 60.6 223.5 3.4 -- -- -- 12. BD ( 1) C 9 - H 11 60.3 28.3 61.1 31.2 2.6 -- -- -- 24. LP*( 4)Pt 1 -- -- 90.4 303.0 -- -- -- -- 26. LP ( 1)Cl 2 -- -- 90.0 187.4 -- -- -- -- 27. LP ( 2)Cl 2 -- -- 90.2 43.8 -- -- -- -- 28. LP ( 3)Cl 2 -- -- 0.1 16.0 -- -- -- -- 30. LP ( 2)Cl 3 -- -- 90.0 119.8 -- -- -- -- 31. LP ( 3)Cl 3 -- -- 0.1 21.8 -- -- -- -- 32. LP ( 1) O 5 -- -- 90.3 203.1 -- -- -- -- 33. LP ( 1) C 9 -- -- 94.4 127.4 -- -- -- -- 71. BD*( 1)Pt 1 -Cl 2 90.0 124.1 -- -- -- 90.1 302.3 1.8 72. BD*( 1)Pt 1 -Cl 3 90.1 31.3 90.2 38.1 6.8 -- -- -- 73. BD*( 1)Pt 1 - C 4 90.0 206.5 89.9 204.1 2.4 89.7 21.9 4.6 74. BD*( 1)Pt 1 - C 6 107.5 305.0 -- -- -- 86.9 127.6 14.6 75. BD*( 1) C 4 - O 5 90.3 202.6 89.9 111.7 90.9 89.9 112.8 90.2 76. BD*( 2) C 4 - O 5 90.3 202.6 179.7 40.5 90.0 179.6 34.9 89.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Pt 1 -Cl 2 / 33. LP ( 1) C 9 4.47 0.22 0.037 1. BD ( 1)Pt 1 -Cl 2 / 35. RY*( 2)Pt 1 0.76 1.48 0.030 1. BD ( 1)Pt 1 -Cl 2 / 37. RY*( 4)Pt 1 1.03 2.38 0.045 1. BD ( 1)Pt 1 -Cl 2 / 39. RY*( 6)Pt 1 0.78 1.75 0.034 1. BD ( 1)Pt 1 -Cl 2 / 51. RY*( 1) C 4 0.88 0.87 0.025 1. BD ( 1)Pt 1 -Cl 2 / 52. RY*( 2) C 4 0.96 1.40 0.033 1. BD ( 1)Pt 1 -Cl 2 / 72. BD*( 1)Pt 1 -Cl 3 6.47 0.55 0.054 1. BD ( 1)Pt 1 -Cl 2 / 73. BD*( 1)Pt 1 - C 4 4.22 0.63 0.047 1. BD ( 1)Pt 1 -Cl 2 / 74. BD*( 1)Pt 1 - C 6 2.63 0.27 0.029 1. BD ( 1)Pt 1 -Cl 2 / 75. BD*( 1) C 4 - O 5 4.24 0.35 0.035 1. BD ( 1)Pt 1 -Cl 2 / 77. BD*( 3) C 4 - O 5 0.83 0.92 0.025 2. BD ( 1)Pt 1 -Cl 3 / 24. LP*( 4)Pt 1 1.29 0.65 0.027 2. BD ( 1)Pt 1 -Cl 3 / 33. LP ( 1) C 9 1.01 0.23 0.017 2. BD ( 1)Pt 1 -Cl 3 / 50. RY*( 4)Cl 3 0.52 8.34 0.061 2. BD ( 1)Pt 1 -Cl 3 / 51. RY*( 1) C 4 0.62 0.87 0.021 2. BD ( 1)Pt 1 -Cl 3 / 71. BD*( 1)Pt 1 -Cl 2 1.77 0.44 0.026 2. BD ( 1)Pt 1 -Cl 3 / 72. BD*( 1)Pt 1 -Cl 3 1.14 0.55 0.023 2. BD ( 1)Pt 1 -Cl 3 / 73. BD*( 1)Pt 1 - C 4 17.64 0.63 0.095 2. BD ( 1)Pt 1 -Cl 3 / 74. BD*( 1)Pt 1 - C 6 0.97 0.27 0.017 2. BD ( 1)Pt 1 -Cl 3 / 77. BD*( 3) C 4 - O 5 0.63 0.93 0.022 3. BD ( 1)Pt 1 - C 4 / 24. LP*( 4)Pt 1 1.29 0.85 0.031 3. BD ( 1)Pt 1 - C 4 / 33. LP ( 1) C 9 1.54 0.43 0.029 3. BD ( 1)Pt 1 - C 4 / 37. RY*( 4)Pt 1 1.19 2.59 0.051 3. BD ( 1)Pt 1 - C 4 / 47. RY*( 1)Cl 3 0.88 2.33 0.041 3. BD ( 1)Pt 1 - C 4 / 50. RY*( 4)Cl 3 1.79 8.54 0.113 3. BD ( 1)Pt 1 - C 4 / 55. RY*( 1) O 5 1.95 2.37 0.062 3. BD ( 1)Pt 1 - C 4 / 71. BD*( 1)Pt 1 -Cl 2 2.48 0.63 0.037 3. BD ( 1)Pt 1 - C 4 / 72. BD*( 1)Pt 1 -Cl 3 22.32 0.75 0.117 3. BD ( 1)Pt 1 - C 4 / 73. BD*( 1)Pt 1 - C 4 0.74 0.83 0.022 3. BD ( 1)Pt 1 - C 4 / 74. BD*( 1)Pt 1 - C 6 1.60 0.47 0.030 3. BD ( 1)Pt 1 - C 4 / 77. BD*( 3) C 4 - O 5 2.82 1.12 0.051 4. BD ( 1)Pt 1 - C 6 / 33. LP ( 1) C 9 0.81 0.16 0.013 4. BD ( 1)Pt 1 - C 6 / 71. BD*( 1)Pt 1 -Cl 2 1.39 0.37 0.022 4. BD ( 1)Pt 1 - C 6 / 74. BD*( 1)Pt 1 - C 6 1.81 0.20 0.021 7. BD ( 3) C 4 - O 5 / 39. RY*( 6)Pt 1 0.70 2.55 0.038 7. BD ( 3) C 4 - O 5 / 51. RY*( 1) C 4 1.51 1.67 0.045 7. BD ( 3) C 4 - O 5 / 73. BD*( 1)Pt 1 - C 4 0.51 1.43 0.025 8. BD ( 1) C 6 - H 7 / 24. LP*( 4)Pt 1 4.38 0.78 0.055 8. BD ( 1) C 6 - H 7 / 65. RY*( 1) C 9 0.88 0.94 0.026 8. BD ( 1) C 6 - H 7 / 74. BD*( 1)Pt 1 - C 6 1.97 0.40 0.031 8. BD ( 1) C 6 - H 7 / 81. BD*( 1) C 9 - H 10 4.11 0.99 0.057 8. BD ( 1) C 6 - H 7 / 82. BD*( 1) C 9 - H 11 0.71 1.01 0.024 9. BD ( 1) C 6 - H 8 / 24. LP*( 4)Pt 1 3.97 0.78 0.053 9. BD ( 1) C 6 - H 8 / 65. RY*( 1) C 9 0.88 0.95 0.026 9. BD ( 1) C 6 - H 8 / 74. BD*( 1)Pt 1 - C 6 1.82 0.40 0.030 9. BD ( 1) C 6 - H 8 / 81. BD*( 1) C 9 - H 10 0.65 1.00 0.023 9. BD ( 1) C 6 - H 8 / 82. BD*( 1) C 9 - H 11 3.90 1.01 0.056 10. BD ( 1) C 6 - C 9 / 24. LP*( 4)Pt 1 10.44 0.97 0.096 10. BD ( 1) C 6 - C 9 / 33. LP ( 1) C 9 9.15 0.55 0.085 10. BD ( 1) C 6 - C 9 / 36. RY*( 3)Pt 1 0.87 2.18 0.039 10. BD ( 1) C 6 - C 9 / 71. BD*( 1)Pt 1 -Cl 2 2.26 0.76 0.040 10. BD ( 1) C 6 - C 9 / 74. BD*( 1)Pt 1 - C 6 6.30 0.59 0.068 11. BD ( 1) C 9 - H 10 / 24. LP*( 4)Pt 1 5.24 0.79 0.061 11. BD ( 1) C 9 - H 10 / 25. LP*( 5)Pt 1 0.53 0.62 0.017 11. BD ( 1) C 9 - H 10 / 33. LP ( 1) C 9 1.43 0.37 0.027 11. BD ( 1) C 9 - H 10 / 59. RY*( 1) C 6 0.89 0.95 0.026 11. BD ( 1) C 9 - H 10 / 78. BD*( 1) C 6 - H 7 3.98 1.02 0.057 11. BD ( 1) C 9 - H 10 / 79. BD*( 1) C 6 - H 8 0.61 1.01 0.022 12. BD ( 1) C 9 - H 11 / 24. LP*( 4)Pt 1 5.78 0.78 0.063 12. BD ( 1) C 9 - H 11 / 25. LP*( 5)Pt 1 0.62 0.62 0.018 12. BD ( 1) C 9 - H 11 / 33. LP ( 1) C 9 1.65 0.36 0.029 12. BD ( 1) C 9 - H 11 / 59. RY*( 1) C 6 0.88 0.94 0.026 12. BD ( 1) C 9 - H 11 / 78. BD*( 1) C 6 - H 7 0.67 1.01 0.023 12. BD ( 1) C 9 - H 11 / 79. BD*( 1) C 6 - H 8 4.22 1.00 0.058 13. CR ( 1)Pt 1 / 33. LP ( 1) C 9 5.60 3.75 0.173 13. CR ( 1)Pt 1 / 51. RY*( 1) C 4 0.93 4.39 0.057 13. CR ( 1)Pt 1 / 71. BD*( 1)Pt 1 -Cl 2 1.28 3.95 0.068 13. CR ( 1)Pt 1 / 73. BD*( 1)Pt 1 - C 4 0.95 4.15 0.058 13. CR ( 1)Pt 1 / 74. BD*( 1)Pt 1 - C 6 5.13 3.79 0.155 13. CR ( 1)Pt 1 / 77. BD*( 3) C 4 - O 5 5.28 4.45 0.137 14. CR ( 2)Pt 1 / 33. LP ( 1) C 9 0.96 2.01 0.052 14. CR ( 2)Pt 1 / 73. BD*( 1)Pt 1 - C 4 2.36 2.42 0.070 14. CR ( 2)Pt 1 / 74. BD*( 1)Pt 1 - C 6 0.90 2.06 0.048 14. CR ( 2)Pt 1 / 77. BD*( 3) C 4 - O 5 1.17 2.71 0.050 15. CR ( 3)Pt 1 / 33. LP ( 1) C 9 1.85 2.01 0.073 15. CR ( 3)Pt 1 / 73. BD*( 1)Pt 1 - C 4 0.64 2.42 0.036 15. CR ( 3)Pt 1 / 74. BD*( 1)Pt 1 - C 6 1.79 2.05 0.068 15. CR ( 3)Pt 1 / 75. BD*( 1) C 4 - O 5 0.55 2.14 0.032 16. CR ( 4)Pt 1 / 25. LP*( 5)Pt 1 2.22 2.25 0.064 16. CR ( 4)Pt 1 / 33. LP ( 1) C 9 0.74 1.99 0.046 16. CR ( 4)Pt 1 / 74. BD*( 1)Pt 1 - C 6 0.73 2.03 0.043 16. CR ( 4)Pt 1 / 76. BD*( 2) C 4 - O 5 1.02 2.11 0.043 17. CR ( 1) C 4 / 58. RY*( 4) O 5 0.65 10.95 0.075 17. CR ( 1) C 4 / 73. BD*( 1)Pt 1 - C 4 0.71 10.49 0.079 18. CR ( 1) O 5 / 51. RY*( 1) C 4 5.01 19.49 0.280 18. CR ( 1) O 5 / 73. BD*( 1)Pt 1 - C 4 0.56 19.25 0.096 19. CR ( 1) C 6 / 24. LP*( 4)Pt 1 4.58 10.36 0.207 19. CR ( 1) C 6 / 63. RY*( 1) H 7 0.81 11.02 0.084 19. CR ( 1) C 6 / 64. RY*( 1) H 8 0.69 11.01 0.078 19. CR ( 1) C 6 / 67. RY*( 3) C 9 1.45 10.43 0.110 19. CR ( 1) C 6 / 74. BD*( 1)Pt 1 - C 6 1.75 9.98 0.147 20. CR ( 1) C 9 / 24. LP*( 4)Pt 1 5.07 10.36 0.217 20. CR ( 1) C 9 / 33. LP ( 1) C 9 1.81 9.94 0.160 20. CR ( 1) C 9 / 61. RY*( 3) C 6 1.06 10.52 0.094 20. CR ( 1) C 9 / 69. RY*( 1) H 10 0.70 11.01 0.078 20. CR ( 1) C 9 / 70. RY*( 1) H 11 0.81 11.02 0.084 21. LP ( 1)Pt 1 / 33. LP ( 1) C 9 1.18 0.12 0.014 21. LP ( 1)Pt 1 / 52. RY*( 2) C 4 1.50 1.30 0.039 21. LP ( 1)Pt 1 / 74. BD*( 1)Pt 1 - C 6 0.75 0.17 0.012 22. LP ( 2)Pt 1 / 53. RY*( 3) C 4 1.54 0.73 0.031 22. LP ( 2)Pt 1 / 75. BD*( 1) C 4 - O 5 17.55 0.29 0.064 23. LP ( 3)Pt 1 / 25. LP*( 5)Pt 1 0.57 0.39 0.013 23. LP ( 3)Pt 1 / 54. RY*( 4) C 4 1.72 0.65 0.031 23. LP ( 3)Pt 1 / 76. BD*( 2) C 4 - O 5 23.39 0.26 0.070 24. LP*( 4)Pt 1 / 34. RY*( 1)Pt 1 6.45 0.07 0.056 24. LP*( 4)Pt 1 / 35. RY*( 2)Pt 1 5.59 0.83 0.179 24. LP*( 4)Pt 1 / 36. RY*( 3)Pt 1 4.41 1.20 0.192 24. LP*( 4)Pt 1 / 37. RY*( 4)Pt 1 0.91 1.74 0.105 24. LP*( 4)Pt 1 / 39. RY*( 6)Pt 1 2.74 1.10 0.145 24. LP*( 4)Pt 1 / 41. RY*( 8)Pt 1 1.95 0.62 0.092 24. LP*( 4)Pt 1 / 43. RY*( 1)Cl 2 3.66 1.95 0.222 24. LP*( 4)Pt 1 / 46. RY*( 4)Cl 2 3.81 6.85 0.426 24. LP*( 4)Pt 1 / 47. RY*( 1)Cl 3 0.73 1.48 0.087 24. LP*( 4)Pt 1 / 50. RY*( 4)Cl 3 0.76 7.69 0.202 24. LP*( 4)Pt 1 / 51. RY*( 1) C 4 2.48 0.22 0.059 24. LP*( 4)Pt 1 / 52. RY*( 2) C 4 0.89 0.75 0.068 24. LP*( 4)Pt 1 / 67. RY*( 3) C 9 0.79 0.07 0.020 26. LP ( 1)Cl 2 / 24. LP*( 4)Pt 1 7.01 0.76 0.069 26. LP ( 1)Cl 2 / 73. BD*( 1)Pt 1 - C 4 2.27 0.74 0.038 26. LP ( 1)Cl 2 / 75. BD*( 1) C 4 - O 5 0.64 0.46 0.016 27. LP ( 2)Cl 2 / 24. LP*( 4)Pt 1 4.62 0.60 0.050 27. LP ( 2)Cl 2 / 71. BD*( 1)Pt 1 -Cl 2 1.24 0.39 0.021 27. LP ( 2)Cl 2 / 72. BD*( 1)Pt 1 -Cl 3 2.59 0.51 0.033 27. LP ( 2)Cl 2 / 75. BD*( 1) C 4 - O 5 0.74 0.31 0.014 28. LP ( 3)Cl 2 / 25. LP*( 5)Pt 1 7.20 0.32 0.043 28. LP ( 3)Cl 2 / 74. BD*( 1)Pt 1 - C 6 1.24 0.11 0.013 29. LP ( 1)Cl 3 / 24. LP*( 4)Pt 1 0.88 0.86 0.026 29. LP ( 1)Cl 3 / 35. RY*( 2)Pt 1 0.51 1.69 0.027 29. LP ( 1)Cl 3 / 37. RY*( 4)Pt 1 0.69 2.60 0.038 29. LP ( 1)Cl 3 / 50. RY*( 4)Cl 3 0.52 8.55 0.060 29. LP ( 1)Cl 3 / 71. BD*( 1)Pt 1 -Cl 2 0.63 0.65 0.019 29. LP ( 1)Cl 3 / 72. BD*( 1)Pt 1 -Cl 3 2.76 0.76 0.042 29. LP ( 1)Cl 3 / 73. BD*( 1)Pt 1 - C 4 1.10 0.85 0.028 30. LP ( 2)Cl 3 / 24. LP*( 4)Pt 1 4.14 0.49 0.042 30. LP ( 2)Cl 3 / 71. BD*( 1)Pt 1 -Cl 2 1.64 0.28 0.020 31. LP ( 3)Cl 3 / 25. LP*( 5)Pt 1 7.61 0.32 0.045 32. LP ( 1) O 5 / 51. RY*( 1) C 4 10.93 1.24 0.104 32. LP ( 1) O 5 / 73. BD*( 1)Pt 1 - C 4 3.50 1.00 0.054 33. LP ( 1) C 9 / 24. LP*( 4)Pt 1 26.83 0.42 0.127 33. LP ( 1) C 9 / 25. LP*( 5)Pt 1 5.29 0.26 0.047 33. LP ( 1) C 9 / 35. RY*( 2)Pt 1 0.66 1.25 0.039 33. LP ( 1) C 9 / 61. RY*( 3) C 6 0.85 0.58 0.030 33. LP ( 1) C 9 / 66. RY*( 2) C 9 2.74 0.79 0.063 33. LP ( 1) C 9 / 71. BD*( 1)Pt 1 -Cl 2 13.28 0.21 0.062 33. LP ( 1) C 9 / 74. BD*( 1)Pt 1 - C 6 653.14 0.04 0.164 33. LP ( 1) C 9 / 79. BD*( 1) C 6 - H 8 0.56 0.64 0.025 33. LP ( 1) C 9 / 80. BD*( 1) C 6 - C 9 1.86 0.64 0.046 71. BD*( 1)Pt 1 -Cl 2 / 24. LP*( 4)Pt 1 35.85 0.21 0.157 71. BD*( 1)Pt 1 -Cl 2 / 34. RY*( 1)Pt 1 1.40 0.28 0.049 71. BD*( 1)Pt 1 -Cl 2 / 37. RY*( 4)Pt 1 2.12 1.95 0.159 71. BD*( 1)Pt 1 -Cl 2 / 39. RY*( 6)Pt 1 1.43 1.31 0.107 71. BD*( 1)Pt 1 -Cl 2 / 41. RY*( 8)Pt 1 1.13 0.83 0.076 71. BD*( 1)Pt 1 -Cl 2 / 43. RY*( 1)Cl 2 7.96 2.16 0.323 71. BD*( 1)Pt 1 -Cl 2 / 46. RY*( 4)Cl 2 8.30 7.06 0.598 71. BD*( 1)Pt 1 -Cl 2 / 50. RY*( 4)Cl 3 0.60 7.90 0.169 71. BD*( 1)Pt 1 -Cl 2 / 52. RY*( 2) C 4 1.04 0.97 0.077 71. BD*( 1)Pt 1 -Cl 2 / 53. RY*( 3) C 4 0.55 0.36 0.034 71. BD*( 1)Pt 1 -Cl 2 / 72. BD*( 1)Pt 1 -Cl 3 20.62 0.11 0.096 71. BD*( 1)Pt 1 -Cl 2 / 73. BD*( 1)Pt 1 - C 4 13.02 0.20 0.102 72. BD*( 1)Pt 1 -Cl 3 / 24. LP*( 4)Pt 1 5.48 0.10 0.048 72. BD*( 1)Pt 1 -Cl 3 / 39. RY*( 6)Pt 1 1.49 1.20 0.140 72. BD*( 1)Pt 1 -Cl 3 / 47. RY*( 1)Cl 3 5.83 1.58 0.317 72. BD*( 1)Pt 1 -Cl 3 / 50. RY*( 4)Cl 3 6.80 7.79 0.762 72. BD*( 1)Pt 1 -Cl 3 / 51. RY*( 1) C 4 0.62 0.32 0.044 72. BD*( 1)Pt 1 -Cl 3 / 73. BD*( 1)Pt 1 - C 4 48.56 0.08 0.152 72. BD*( 1)Pt 1 -Cl 3 / 77. BD*( 3) C 4 - O 5 0.69 0.38 0.051 73. BD*( 1)Pt 1 - C 4 / 35. RY*( 2)Pt 1 0.92 0.85 0.096 73. BD*( 1)Pt 1 - C 4 / 37. RY*( 4)Pt 1 2.30 1.75 0.219 73. BD*( 1)Pt 1 - C 4 / 41. RY*( 8)Pt 1 1.77 0.63 0.116 73. BD*( 1)Pt 1 - C 4 / 46. RY*( 4)Cl 2 0.52 6.86 0.208 73. BD*( 1)Pt 1 - C 4 / 47. RY*( 1)Cl 3 0.79 1.49 0.119 73. BD*( 1)Pt 1 - C 4 / 50. RY*( 4)Cl 3 0.74 7.71 0.262 73. BD*( 1)Pt 1 - C 4 / 51. RY*( 1) C 4 0.61 0.24 0.039 73. BD*( 1)Pt 1 - C 4 / 52. RY*( 2) C 4 0.82 0.77 0.085 73. BD*( 1)Pt 1 - C 4 / 77. BD*( 3) C 4 - O 5 1.07 0.29 0.058 74. BD*( 1)Pt 1 - C 6 / 24. LP*( 4)Pt 1 25.21 0.38 0.127 74. BD*( 1)Pt 1 - C 6 / 25. LP*( 5)Pt 1 5.88 0.22 0.050 74. BD*( 1)Pt 1 - C 6 / 35. RY*( 2)Pt 1 0.64 1.21 0.042 74. BD*( 1)Pt 1 - C 6 / 37. RY*( 4)Pt 1 0.52 2.12 0.050 74. BD*( 1)Pt 1 - C 6 / 60. RY*( 2) C 6 5.88 0.68 0.094 74. BD*( 1)Pt 1 - C 6 / 61. RY*( 3) C 6 1.83 0.54 0.047 74. BD*( 1)Pt 1 - C 6 / 66. RY*( 2) C 9 1.15 0.75 0.044 74. BD*( 1)Pt 1 - C 6 / 71. BD*( 1)Pt 1 -Cl 2 9.88 0.17 0.052 75. BD*( 1) C 4 - O 5 / 24. LP*( 4)Pt 1 2.05 0.29 0.052 75. BD*( 1) C 4 - O 5 / 53. RY*( 3) C 4 0.89 0.44 0.069 75. BD*( 1) C 4 - O 5 / 57. RY*( 3) O 5 0.78 0.84 0.091 75. BD*( 1) C 4 - O 5 / 71. BD*( 1)Pt 1 -Cl 2 0.57 0.08 0.014 76. BD*( 2) C 4 - O 5 / 25. LP*( 5)Pt 1 2.99 0.13 0.051 76. BD*( 2) C 4 - O 5 / 54. RY*( 4) C 4 1.13 0.39 0.068 76. BD*( 2) C 4 - O 5 / 56. RY*( 2) O 5 0.97 0.80 0.091 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H4OCl2Pt) 1. BD ( 1)Pt 1 -Cl 2 1.92290 -0.44503 33(r),72(g),75(v),73(g) 74(g),37(g),52(v),51(v) 77(v),39(g),35(g) 2. BD ( 1)Pt 1 -Cl 3 1.89024 -0.44754 73(g),71(g),33(r),74(g) 24(g),72(g),77(v),51(v) 50(g) 3. BD ( 1)Pt 1 - C 4 1.91408 -0.64608 72(g),77(g),71(g),33(r) 74(g),55(v),50(v),24(g) 37(g),47(v),73(g) 4. BD ( 1)Pt 1 - C 6 1.99033 -0.37822 74(g),71(g),33(v) 5. BD ( 1) C 4 - O 5 1.99884 -0.50876 6. BD ( 2) C 4 - O 5 1.99822 -0.50863 25(v) 7. BD ( 3) C 4 - O 5 1.99653 -1.24591 51(g),39(v),73(g) 8. BD ( 1) C 6 - H 7 1.97787 -0.57593 24(v),81(v),74(g),65(v) 82(v) 9. BD ( 1) C 6 - H 8 1.98023 -0.58386 24(v),82(v),74(g),65(v) 81(v) 10. BD ( 1) C 6 - C 9 1.99679 -0.77212 33(g),24(v),74(g),71(v) 36(v) 11. BD ( 1) C 9 - H 10 1.98158 -0.58650 24(r),78(v),33(g),59(v) 79(v),25(r) 12. BD ( 1) C 9 - H 11 1.97929 -0.57854 24(r),79(v),33(g),59(v) 78(v),25(r) 13. CR ( 1)Pt 1 1.99676 -3.96625 33(r),74(g),77(v),71(g) 73(g),51(v),24(g) 14. CR ( 2)Pt 1 1.99715 -2.23422 73(g),33(r),74(g),77(v) 15. CR ( 3)Pt 1 1.99897 -2.23333 33(r),74(g),73(g),75(v) 16. CR ( 4)Pt 1 1.99621 -2.20811 25(g),33(r),74(g),76(v) 17. CR ( 1) C 4 1.99922 -10.30368 73(g),58(v) 18. CR ( 1) O 5 1.99986 -19.06768 51(v),73(v) 19. CR ( 1) C 6 1.99922 -10.15847 24(v),74(g),67(v),63(v) 64(v),33(v) 20. CR ( 1) C 9 1.99922 -10.15867 24(r),33(g),61(v),70(v) 69(v),74(v) 21. LP ( 1)Pt 1 1.99476 -0.34417 33(r),52(v),74(g) 22. LP ( 2)Pt 1 1.91398 -0.38209 75(v),53(v) 23. LP ( 3)Pt 1 1.87045 -0.35068 76(v),54(v),25(g) 24. LP*( 4)Pt 1 0.22920 0.20090 71(g),34(g),74(g),35(g) 33(r),36(g),46(v),43(v) 72(g),39(g),51(v),41(g) 75(v),37(g),52(v),67(r) 50(v),47(v) 25. LP*( 5)Pt 1 0.09504 0.03732 26. LP ( 1)Cl 2 1.97652 -0.55686 24(v),73(v),75(r) 27. LP ( 2)Cl 2 1.96667 -0.40188 24(v),72(v),71(g),75(r) 28. LP ( 3)Cl 2 1.93379 -0.28608 25(v),74(v) 29. LP ( 1)Cl 3 1.97451 -0.65965 72(g),73(v),24(v),71(v) 37(v),50(g),35(v) 30. LP ( 2)Cl 3 1.96831 -0.28752 24(v),71(v) 31. LP ( 3)Cl 3 1.93001 -0.28674 25(v) 32. LP ( 1) O 5 1.97909 -0.81637 51(v),73(v) 33. LP ( 1) C 9 0.88172 -0.22007 74(v),24(r),71(r),25(r) 66(g),80(g),61(v),35(r) 79(v) 34. RY*( 1)Pt 1 0.00324 0.27061 35. RY*( 2)Pt 1 0.00176 1.03299 36. RY*( 3)Pt 1 0.00125 1.40555 37. RY*( 4)Pt 1 0.00104 1.93921 38. RY*( 5)Pt 1 0.00100 0.47293 39. RY*( 6)Pt 1 0.00059 1.30271 40. RY*( 7)Pt 1 0.00029 0.48531 41. RY*( 8)Pt 1 0.00028 0.81877 42. RY*( 9)Pt 1 0.00008 0.15926 43. RY*( 1)Cl 2 0.00053 2.14592 44. RY*( 2)Cl 2 0.00017 0.83346 45. RY*( 3)Cl 2 0.00009 0.78150 46. RY*( 4)Cl 2 0.00002 7.04926 47. RY*( 1)Cl 3 0.00043 1.68051 48. RY*( 2)Cl 3 0.00030 0.79915 49. RY*( 3)Cl 3 0.00015 0.78156 50. RY*( 4)Cl 3 0.00003 7.89258 51. RY*( 1) C 4 0.01872 0.42246 52. RY*( 2) C 4 0.00646 0.95511 53. RY*( 3) C 4 0.00347 0.34914 54. RY*( 4) C 4 0.00186 0.29678 55. RY*( 1) O 5 0.00101 1.72454 56. RY*( 2) O 5 0.00056 0.70862 57. RY*( 3) O 5 0.00041 0.74751 58. RY*( 4) O 5 0.00015 0.64971 59. RY*( 1) C 6 0.00531 0.36541 60. RY*( 2) C 6 0.00393 0.50304 61. RY*( 3) C 6 0.00208 0.36490 62. RY*( 4) C 6 0.00029 0.69911 63. RY*( 1) H 7 0.00184 0.86179 64. RY*( 1) H 8 0.00086 0.85587 65. RY*( 1) C 9 0.00530 0.36539 66. RY*( 2) C 9 0.00225 0.56966 67. RY*( 3) C 9 0.00163 0.27324 68. RY*( 4) C 9 0.00028 0.72943 69. RY*( 1) H 10 0.00086 0.85581 70. RY*( 1) H 11 0.00185 0.86205 71. BD*( 1)Pt 1 -Cl 2 0.26129 -0.01156 24(g),72(g),73(g),46(g) 43(g),33(r),74(g),37(g) 39(g),34(g),41(g),52(v) 50(v),53(v) 72. BD*( 1)Pt 1 -Cl 3 0.14553 0.10327 73(g),71(g),50(g),47(g) 24(g),39(g),77(v),51(v) 73. BD*( 1)Pt 1 - C 4 0.13244 0.18597 72(g),71(g),37(g),41(g) 77(g),35(g),47(v),52(g) 50(v),51(g),46(v) 74. BD*( 1)Pt 1 - C 6 0.71954 -0.17887 33(v),24(g),71(g),60(g) 25(g),61(g),66(v),35(g) 37(g) 75. BD*( 1) C 4 - O 5 0.12598 -0.09236 53(g),57(g),24(v) 76. BD*( 2) C 4 - O 5 0.14867 -0.09388 25(v),54(g),56(g) 77. BD*( 3) C 4 - O 5 0.01404 0.47883 78. BD*( 1) C 6 - H 7 0.01300 0.43156 79. BD*( 1) C 6 - H 8 0.01307 0.41923 80. BD*( 1) C 6 - C 9 0.00233 0.42141 81. BD*( 1) C 9 - H 10 0.01313 0.41884 82. BD*( 1) C 9 - H 11 0.01307 0.43086 ------------------------------- Total Lewis 140.00329 ( 98.5939%) Valence non-Lewis 1.92633 ( 1.3566%) Rydberg non-Lewis 0.07038 ( 0.0496%) ------------------------------- Total unit 1 142.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-UNK|SP|RB3LYP|LANL2DZ|C3H4Cl2O1Pt1|PCUSER|08-Feb-2011|0||# b3 lyp/lanl2dz pop=(nbo,full) geom=connectivity||Title Card Required||0,1 |Pt,0,0.007538,-0.075994,0.000379|Cl,0,-1.38044,1.975488,0.002206|Cl,0 ,2.088046,1.188182,-0.00385|C,0,-1.764721,-0.961251,0.000463|O,0,-2.86 3371,-1.418512,-0.005333|C,0,1.27864,-1.892339,-0.699844|H,0,2.117473, -1.442851,-1.252988|H,0,0.632162,-2.588547,-1.256724|C,0,1.282355,-1.8 89332,0.704695|H,0,0.638683,-2.582344,1.268436|H,0,2.12373,-1.435526,1 .250403||Version=IA32W-G03RevE.01|State=1-A|HF=-341.0351458|RMSD=4.465 e-005|Thermal=0.|Dipole=0.1901315,-3.0291411,0.0045576|PG=C01 [X(C3H4C l2O1Pt1)]||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 08 15:48:04 2011.