Entering Link 1 = C:\G03W\l1.exe PID= 2596. 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 13-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 2\Mini Pro ject\NEW BASIS SET\Inputs\CL_SINGLET_FREQ.chk ------------------------------------------------------------- # freq rob3lyp/6-311++g(d,p) geom=connectivity pop=(full,nbo) ------------------------------------------------------------- 1/10=4,30=1,38=11,57=2/1,3,6; 2/17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=6,69=2/1; 5/5=2,38=5/2; 6/7=3,12=2,28=1/1,7; 7//1,2,3,16; 1/38=10/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=10/3; 99//99; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=6,16=3,69=2/1; 5/5=2,23=1,38=5/2; 6/7=2,8=2,9=2,10=2,12=2,28=1/1,7; 7/7=1/1,2,3,16; 1/38=10/6(-5); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=10/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.85203 Cl 0. 1.42441 -0.15036 Cl 0. -1.42441 -0.15036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 9 NFrqRd= 0 LFDDif= 0 Numerical evaluation of force-constants. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.852034 2 17 0 0.000000 1.424413 -0.150359 3 17 0 0.000000 -1.424413 -0.150359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.741765 0.000000 3 Cl 1.741765 2.848826 0.000000 Stoichiometry CCl2 Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.852034 2 17 0 0.000000 1.424413 -0.150359 3 17 0 0.000000 -1.424413 -0.150359 --------------------------------------------------------------------- Rotational constants (GHZ): 49.1057466 3.5615083 3.3206691 Standard basis: 6-311++G(d,p) (5D, 7F) There are 33 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.6611480282 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 33 9 13 27 NBsUse= 82 1.00D-06 NBFU= 33 9 13 27 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(ROB+HF-LYP) = -958.453563540 A.U. after 11 cycles Convg = 0.1258D-08 -V/T = 2.0024 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60344-101.60344 -10.33663 -9.51783 -9.51781 Alpha occ. eigenvalues -- -7.28096 -7.28096 -7.27504 -7.27504 -7.27139 Alpha occ. eigenvalues -- -7.27139 -0.94360 -0.86845 -0.61973 -0.47972 Alpha occ. eigenvalues -- -0.42386 -0.42311 -0.36448 -0.34316 -0.27784 Alpha virt. eigenvalues -- -0.13881 -0.02582 0.01231 0.01388 0.05344 Alpha virt. eigenvalues -- 0.05914 0.06291 0.08886 0.08896 0.09334 Alpha virt. eigenvalues -- 0.10396 0.10708 0.12547 0.15166 0.18048 Alpha virt. eigenvalues -- 0.38753 0.40307 0.42186 0.43907 0.45326 Alpha virt. eigenvalues -- 0.45624 0.50454 0.51172 0.52435 0.66161 Alpha virt. eigenvalues -- 0.70323 0.78351 0.79440 0.81982 0.82802 Alpha virt. eigenvalues -- 0.83650 0.84304 0.85527 0.86809 0.92626 Alpha virt. eigenvalues -- 1.07874 1.12154 1.40384 1.44231 1.50011 Alpha virt. eigenvalues -- 1.73121 1.85970 2.19879 2.21629 2.22380 Alpha virt. eigenvalues -- 2.26460 2.32880 2.41033 2.64696 2.83659 Alpha virt. eigenvalues -- 3.02372 9.58348 9.68964 23.20181 25.74646 Alpha virt. eigenvalues -- 25.77325 25.78834 25.81371 26.07122 26.27648 Alpha virt. eigenvalues -- 215.56030 215.67000 Molecular Orbital Coefficients 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O EIGENVALUES -- -101.60344-101.60344 -10.33663 -9.51783 -9.51781 1 1 C 1S 0.00000 0.00000 0.56295 0.00000 -0.00007 2 2S 0.00000 0.00001 0.46443 0.00000 0.00015 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00003 0.00000 0.00000 0.00061 0.00000 5 2PZ 0.00000 -0.00002 -0.00303 0.00000 -0.00035 6 3S 0.00000 -0.00006 0.01386 0.00000 -0.00093 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00005 0.00000 0.00000 -0.00109 0.00000 9 3PZ 0.00000 0.00003 0.00070 0.00000 0.00061 10 4S 0.00000 0.00038 -0.01064 0.00000 0.00682 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00019 0.00000 0.00000 0.00357 0.00000 13 4PZ 0.00000 -0.00016 0.00144 0.00000 -0.00296 14 5S 0.00000 -0.00160 0.00729 0.00000 -0.03223 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.00054 0.00000 0.00000 -0.01097 0.00000 17 5PZ 0.00000 0.00035 -0.00171 0.00000 0.00703 18 6D 0 0.00000 0.00000 -0.00001 0.00000 0.00005 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00004 0.00000 0.00000 0.00089 0.00000 21 6D+2 0.00000 0.00001 -0.00005 0.00000 0.00036 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.29105 0.29105 -0.00001 -0.08612 -0.08613 24 2S 0.46250 0.46250 -0.00001 -0.23119 -0.23118 25 3S 0.01061 0.01060 -0.00004 0.35185 0.35172 26 4S -0.00281 -0.00278 0.00016 0.43171 0.43206 27 5S 0.00106 0.00102 -0.00031 0.04150 0.04082 28 6S -0.00077 -0.00076 0.00199 -0.01718 -0.01684 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY -0.00007 -0.00006 0.00017 -0.00342 -0.00343 31 7PZ 0.00004 0.00004 -0.00017 0.00192 0.00189 32 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 8PY -0.00004 -0.00004 0.00012 -0.00089 -0.00089 34 8PZ 0.00002 0.00002 -0.00012 0.00051 0.00049 35 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 9PY 0.00005 0.00004 -0.00037 -0.00017 -0.00029 37 9PZ -0.00003 -0.00002 0.00037 0.00001 0.00012 38 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 10PY -0.00006 -0.00001 0.00017 -0.00068 0.00005 40 10PZ 0.00003 0.00002 -0.00031 0.00045 0.00015 41 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 11PY 0.00015 0.00015 -0.00144 0.00265 0.00259 43 11PZ -0.00012 -0.00009 0.00091 -0.00214 -0.00159 44 12S 0.00104 0.00095 -0.00272 0.02137 0.01941 45 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 12PY -0.00032 -0.00030 0.00099 -0.00634 -0.00596 47 12PZ 0.00024 0.00020 -0.00041 0.00482 0.00398 48 13D 0 0.00000 0.00000 -0.00008 -0.00009 0.00000 49 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 50 13D-1 0.00000 0.00001 0.00017 -0.00031 -0.00011 51 13D+2 0.00000 0.00001 0.00007 -0.00013 -0.00004 52 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 53 3 Cl 1S -0.29105 0.29105 -0.00001 0.08612 -0.08613 54 2S -0.46250 0.46250 -0.00001 0.23119 -0.23118 55 3S -0.01061 0.01060 -0.00004 -0.35185 0.35172 56 4S 0.00281 -0.00278 0.00016 -0.43171 0.43206 57 5S -0.00106 0.00102 -0.00031 -0.04150 0.04082 58 6S 0.00077 -0.00076 0.00199 0.01718 -0.01684 59 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 7PY -0.00007 0.00006 -0.00017 -0.00342 0.00343 61 7PZ -0.00004 0.00004 -0.00017 -0.00192 0.00189 62 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 8PY -0.00004 0.00004 -0.00012 -0.00089 0.00089 64 8PZ -0.00002 0.00002 -0.00012 -0.00051 0.00049 65 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 9PY 0.00005 -0.00004 0.00037 -0.00017 0.00029 67 9PZ 0.00003 -0.00002 0.00037 -0.00001 0.00012 68 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 10PY -0.00006 0.00001 -0.00017 -0.00068 -0.00005 70 10PZ -0.00003 0.00002 -0.00031 -0.00045 0.00015 71 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 11PY 0.00015 -0.00015 0.00144 0.00265 -0.00259 73 11PZ 0.00012 -0.00009 0.00091 0.00214 -0.00159 74 12S -0.00104 0.00095 -0.00272 -0.02137 0.01941 75 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 12PY -0.00032 0.00030 -0.00099 -0.00634 0.00596 77 12PZ -0.00024 0.00020 -0.00041 -0.00482 0.00398 78 13D 0 0.00000 0.00000 -0.00008 0.00009 0.00000 79 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 13D-1 0.00000 -0.00001 -0.00017 -0.00031 0.00011 81 13D+2 0.00000 0.00001 0.00007 0.00013 -0.00004 82 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (B2)--O (A1)--O (A2)--O (B1)--O (A1)--O EIGENVALUES -- -7.28096 -7.28096 -7.27504 -7.27504 -7.27139 1 1 C 1S 0.00000 0.00006 0.00000 0.00000 0.00000 2 2S 0.00000 0.00007 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 4 2PY -0.00021 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00014 0.00000 0.00000 0.00001 6 3S 0.00000 -0.00036 0.00000 0.00000 -0.00002 7 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 8 3PY 0.00024 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.00013 0.00000 0.00000 0.00003 10 4S 0.00000 0.00094 0.00000 0.00000 0.00009 11 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000 12 4PY 0.00023 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.00033 0.00000 0.00000 -0.00008 14 5S 0.00000 -0.00119 0.00000 0.00000 -0.00010 15 5PX 0.00000 0.00000 0.00000 -0.00002 0.00000 16 5PY -0.00030 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00035 0.00000 0.00000 0.00002 18 6D 0 0.00000 0.00001 0.00000 0.00000 0.00003 19 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000 20 6D-1 -0.00026 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.00020 0.00000 0.00000 0.00001 22 6D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 23 2 Cl 1S -0.00040 -0.00040 0.00000 0.00000 -0.00003 24 2S -0.00109 -0.00109 0.00000 0.00000 -0.00008 25 3S 0.00172 0.00173 0.00000 0.00000 0.00013 26 4S 0.00210 0.00207 0.00000 0.00000 0.00013 27 5S 0.00003 0.00012 0.00000 0.00000 0.00002 28 6S -0.00039 -0.00059 0.00000 0.00000 -0.00008 29 7PX 0.00000 0.00000 0.87244 0.87244 0.00000 30 7PY 0.73348 0.73355 0.00000 0.00000 0.47205 31 7PZ -0.47191 -0.47184 0.00000 0.00000 0.73386 32 8PX 0.00000 0.00000 0.23586 0.23586 0.00000 33 8PY 0.19832 0.19835 0.00000 0.00000 0.12761 34 8PZ -0.12760 -0.12758 0.00000 0.00000 0.19837 35 9PX 0.00000 0.00000 0.03709 0.03710 0.00000 36 9PY 0.03154 0.03150 0.00000 0.00000 0.01989 37 9PZ -0.02027 -0.02028 0.00000 0.00000 0.03096 38 10PX 0.00000 0.00000 -0.00059 -0.00060 0.00000 39 10PY -0.00037 -0.00031 0.00000 0.00000 -0.00021 40 10PZ 0.00020 0.00023 0.00000 0.00000 -0.00040 41 11PX 0.00000 0.00000 -0.00004 -0.00001 0.00000 42 11PY 0.00005 0.00016 0.00000 0.00000 -0.00004 43 11PZ -0.00007 -0.00009 0.00000 0.00000 -0.00008 44 12S 0.00037 0.00064 0.00000 0.00000 0.00006 45 12PX 0.00000 0.00000 0.00008 0.00005 0.00000 46 12PY -0.00003 -0.00018 0.00000 0.00000 0.00003 47 12PZ 0.00009 0.00008 0.00000 0.00000 0.00008 48 13D 0 0.00003 0.00004 0.00000 0.00000 0.00017 49 13D+1 0.00000 0.00000 0.00010 0.00010 0.00000 50 13D-1 0.00033 0.00031 0.00000 0.00000 -0.00012 51 13D+2 0.00026 0.00026 0.00000 0.00000 0.00012 52 13D-2 0.00000 0.00000 -0.00019 -0.00019 0.00000 53 3 Cl 1S 0.00040 -0.00040 0.00000 0.00000 -0.00003 54 2S 0.00109 -0.00109 0.00000 0.00000 -0.00008 55 3S -0.00172 0.00173 0.00000 0.00000 0.00013 56 4S -0.00210 0.00207 0.00000 0.00000 0.00013 57 5S -0.00003 0.00012 0.00000 0.00000 0.00002 58 6S 0.00039 -0.00059 0.00000 0.00000 -0.00008 59 7PX 0.00000 0.00000 -0.87244 0.87244 0.00000 60 7PY 0.73348 -0.73355 0.00000 0.00000 -0.47205 61 7PZ 0.47191 -0.47184 0.00000 0.00000 0.73386 62 8PX 0.00000 0.00000 -0.23586 0.23586 0.00000 63 8PY 0.19832 -0.19835 0.00000 0.00000 -0.12761 64 8PZ 0.12760 -0.12758 0.00000 0.00000 0.19837 65 9PX 0.00000 0.00000 -0.03709 0.03710 0.00000 66 9PY 0.03154 -0.03150 0.00000 0.00000 -0.01989 67 9PZ 0.02027 -0.02028 0.00000 0.00000 0.03096 68 10PX 0.00000 0.00000 0.00059 -0.00060 0.00000 69 10PY -0.00037 0.00031 0.00000 0.00000 0.00021 70 10PZ -0.00020 0.00023 0.00000 0.00000 -0.00040 71 11PX 0.00000 0.00000 0.00004 -0.00001 0.00000 72 11PY 0.00005 -0.00016 0.00000 0.00000 0.00004 73 11PZ 0.00007 -0.00009 0.00000 0.00000 -0.00008 74 12S -0.00037 0.00064 0.00000 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0.00000 0.23493 64 8PZ -0.73091 0.00000 0.00000 0.23659 65 9PX 0.00000 -0.00080 0.00000 0.00000 0.12870 66 9PY 0.00000 0.00000 -0.00037 0.00000 0.00000 67 9PZ -0.01506 0.00000 0.00000 -0.00118 0.00000 68 10PX 0.00000 -0.01137 0.00000 0.00000 0.20175 69 10PY 0.00000 0.00000 -0.01002 0.00000 0.00000 70 10PZ -0.04413 0.00000 0.00000 -0.01182 0.00000 71 11PX 0.00000 -0.00211 0.00000 0.00000 0.04280 72 11PY 0.00000 0.00000 -0.00156 0.00000 0.00000 73 11PZ -0.00572 0.00000 0.00000 -0.00210 0.00000 74 12S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12PX 0.00000 0.00010 0.00000 0.00000 -0.00204 76 12PY 0.00000 0.00000 0.00008 0.00000 0.00000 77 12PZ 0.00027 0.00000 0.00000 0.00011 0.00000 78 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 79 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 9PY 0.12010 67 9PZ 0.00000 0.13744 68 10PX 0.00000 0.00000 0.59422 69 10PY 0.17779 0.00000 0.00000 0.49734 70 10PZ 0.00000 0.21174 0.00000 0.00000 0.61155 71 11PX 0.00000 0.00000 0.22157 0.00000 0.00000 72 11PY 0.03183 0.00000 0.00000 0.15863 0.00000 73 11PZ 0.00000 0.04319 0.00000 0.00000 0.22094 74 12S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12PX 0.00000 0.00000 -0.01281 0.00000 0.00000 76 12PY -0.00177 0.00000 0.00000 -0.01027 0.00000 77 12PZ 0.00000 -0.00225 0.00000 0.00000 -0.01374 78 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 79 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 11PX 0.20812 72 11PY 0.00000 0.14042 73 11PZ 0.00000 0.00000 0.21301 74 12S 0.00000 0.00000 0.00000 0.06224 75 12PX -0.01989 0.00000 0.00000 0.00000 0.00296 76 12PY 0.00000 -0.01229 0.00000 0.00000 0.00000 77 12PZ 0.00000 0.00000 -0.01941 0.00000 0.00000 78 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 79 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 12PY 0.00691 77 12PZ 0.00000 0.00630 78 13D 0 0.00000 0.00000 0.00169 79 13D+1 0.00000 0.00000 0.00000 0.00049 80 13D-1 0.00000 0.00000 0.00000 0.00000 0.00428 81 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 81 13D+2 0.00241 82 13D-2 0.00000 0.00149 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.10537 0.55268 0.55268 0.00000 2 2S 0.88393 0.44196 0.44196 0.00000 3 2PX 0.06752 0.03376 0.03376 0.00000 4 2PY 0.15077 0.07538 0.07538 0.00000 5 2PZ 0.22285 0.11142 0.11142 0.00000 6 3S 1.00340 0.50170 0.50170 0.00000 7 3PX 0.18782 0.09391 0.09391 0.00000 8 3PY 0.41990 0.20995 0.20995 0.00000 9 3PZ 0.52479 0.26240 0.26240 0.00000 10 4S 0.86608 0.43304 0.43304 0.00000 11 4PX 0.18978 0.09489 0.09489 0.00000 12 4PY 0.11430 0.05715 0.05715 0.00000 13 4PZ 0.32993 0.16496 0.16496 0.00000 14 5S 0.31903 0.15952 0.15952 0.00000 15 5PX -0.00644 -0.00322 -0.00322 0.00000 16 5PY 0.07785 0.03893 0.03893 0.00000 17 5PZ 0.00701 0.00350 0.00350 0.00000 18 6D 0 0.01222 0.00611 0.00611 0.00000 19 6D+1 0.00862 0.00431 0.00431 0.00000 20 6D-1 0.03098 0.01549 0.01549 0.00000 21 6D+2 0.01173 0.00586 0.00586 0.00000 22 6D-2 0.01106 0.00553 0.00553 0.00000 23 2 Cl 1S 0.77733 0.38866 0.38866 0.00000 24 2S 1.18764 0.59382 0.59382 0.00000 25 3S 0.89287 0.44644 0.44644 0.00000 26 4S 1.09062 0.54531 0.54531 0.00000 27 5S 1.04017 0.52008 0.52008 0.00000 28 6S 0.99061 0.49531 0.49531 0.00000 29 7PX 2.47712 1.23856 1.23856 0.00000 30 7PY 2.47040 1.23520 1.23520 0.00000 31 7PZ 2.48073 1.24036 1.24036 0.00000 32 8PX -0.50707 -0.25354 -0.25354 0.00000 33 8PY -0.50293 -0.25146 -0.25146 0.00000 34 8PZ -0.50973 -0.25486 -0.25486 0.00000 35 9PX 0.36440 0.18220 0.18220 0.00000 36 9PY 0.34256 0.17128 0.17128 0.00000 37 9PZ 0.38217 0.19109 0.19109 0.00000 38 10PX 0.98950 0.49475 0.49475 0.00000 39 10PY 0.87682 0.43841 0.43841 0.00000 40 10PZ 1.00910 0.50455 0.50455 0.00000 41 11PX 0.47223 0.23612 0.23612 0.00000 42 11PY 0.25859 0.12929 0.12929 0.00000 43 11PZ 0.38752 0.19376 0.19376 0.00000 44 12S -0.17937 -0.08968 -0.08968 0.00000 45 12PX -0.02976 -0.01488 -0.01488 0.00000 46 12PY -0.02310 -0.01155 -0.01155 0.00000 47 12PZ -0.03824 -0.01912 -0.01912 0.00000 48 13D 0 0.00456 0.00228 0.00228 0.00000 49 13D+1 0.00111 0.00055 0.00055 0.00000 50 13D-1 0.01415 0.00707 0.00707 0.00000 51 13D+2 0.00748 0.00374 0.00374 0.00000 52 13D-2 0.00329 0.00164 0.00164 0.00000 53 3 Cl 1S 0.77733 0.38866 0.38866 0.00000 54 2S 1.18764 0.59382 0.59382 0.00000 55 3S 0.89287 0.44644 0.44644 0.00000 56 4S 1.09062 0.54531 0.54531 0.00000 57 5S 1.04017 0.52008 0.52008 0.00000 58 6S 0.99061 0.49531 0.49531 0.00000 59 7PX 2.47712 1.23856 1.23856 0.00000 60 7PY 2.47040 1.23520 1.23520 0.00000 61 7PZ 2.48073 1.24036 1.24036 0.00000 62 8PX -0.50707 -0.25354 -0.25354 0.00000 63 8PY -0.50293 -0.25146 -0.25146 0.00000 64 8PZ -0.50973 -0.25486 -0.25486 0.00000 65 9PX 0.36440 0.18220 0.18220 0.00000 66 9PY 0.34256 0.17128 0.17128 0.00000 67 9PZ 0.38217 0.19109 0.19109 0.00000 68 10PX 0.98950 0.49475 0.49475 0.00000 69 10PY 0.87682 0.43841 0.43841 0.00000 70 10PZ 1.00910 0.50455 0.50455 0.00000 71 11PX 0.47223 0.23612 0.23612 0.00000 72 11PY 0.25859 0.12929 0.12929 0.00000 73 11PZ 0.38752 0.19376 0.19376 0.00000 74 12S -0.17937 -0.08968 -0.08968 0.00000 75 12PX -0.02976 -0.01488 -0.01488 0.00000 76 12PY -0.02310 -0.01155 -0.01155 0.00000 77 12PZ -0.03824 -0.01912 -0.01912 0.00000 78 13D 0 0.00456 0.00228 0.00228 0.00000 79 13D+1 0.00111 0.00055 0.00055 0.00000 80 13D-1 0.01415 0.00707 0.00707 0.00000 81 13D+2 0.00748 0.00374 0.00374 0.00000 82 13D-2 0.00329 0.00164 0.00164 0.00000 Electronic spatial extent (au): = 334.4150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1531 Tot= 1.1531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1878 YY= -29.7390 ZZ= -33.9130 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0922 YY= 1.5409 ZZ= -2.6331 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.8359 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2946 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.7241 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7897 YYYY= -323.0521 ZZZZ= -80.4358 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.8649 XXZZ= -17.6133 YYZZ= -66.1861 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.156611480282D+02 E-N=-2.507065380638D+03 KE= 9.561970081513D+02 Symmetry A1 KE= 4.497427384798D+02 Symmetry A2 KE= 4.600940845389D+01 Symmetry B1 KE= 4.495897767745D+01 Symmetry B2 KE= 4.154858835401D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.60344 137.00533 2 (A1)--O -101.60344 137.00544 3 (A1)--O -10.33663 15.97399 4 (B2)--O -9.51783 21.49678 5 (A1)--O -9.51781 21.49697 6 (B2)--O -7.28096 20.53542 7 (A1)--O -7.28096 20.53569 8 (A2)--O -7.27504 20.54683 9 (B1)--O -7.27504 20.54677 10 (A1)--O -7.27139 20.55270 11 (B2)--O -7.27139 20.55245 12 (A1)--O -0.94360 2.64181 13 (B2)--O -0.86845 3.24485 14 (A1)--O -0.61973 2.59162 15 (B2)--O -0.47972 2.29835 16 (B1)--O -0.42386 1.93272 17 (A1)--O -0.42311 1.96297 18 (A2)--O -0.36448 2.45788 19 (B2)--O -0.34316 2.60976 20 (A1)--O -0.27784 2.11018 21 (B1)--V -0.13881 1.72889 22 (A1)--V -0.02582 1.91376 23 (B2)--V 0.01231 1.10818 24 (A1)--V 0.01388 0.43390 25 (B1)--V 0.05344 0.32432 26 (A1)--V 0.05914 0.32762 27 (B2)--V 0.06291 1.05301 28 (A2)--V 0.08886 0.33040 29 (A1)--V 0.08896 0.26310 30 (B2)--V 0.09334 0.69146 31 (A1)--V 0.10396 0.69926 32 (B1)--V 0.10708 0.30819 33 (B2)--V 0.12547 0.33800 34 (A1)--V 0.15166 0.62741 35 (B2)--V 0.18048 0.56636 36 (B2)--V 0.38753 1.43548 37 (A1)--V 0.40307 1.79855 38 (B1)--V 0.42186 1.53739 39 (A1)--V 0.43907 1.67905 40 (B2)--V 0.45326 1.50345 41 (A2)--V 0.45624 1.55244 42 (B2)--V 0.50454 1.55782 43 (A1)--V 0.51172 1.57002 44 (B1)--V 0.52435 1.67081 45 (A1)--V 0.66161 2.28561 46 (A2)--V 0.70323 2.39083 47 (A1)--V 0.78351 2.46986 48 (B1)--V 0.79440 2.43714 49 (A2)--V 0.81982 2.63170 50 (B2)--V 0.82802 2.61783 51 (A1)--V 0.83650 2.71556 52 (B1)--V 0.84304 2.51258 53 (B2)--V 0.85527 3.04575 54 (A1)--V 0.86809 3.03318 55 (B2)--V 0.92626 2.56317 56 (A1)--V 1.07874 3.39644 57 (B2)--V 1.12154 3.89829 58 (B1)--V 1.40384 2.60776 59 (A2)--V 1.44231 2.74275 60 (A1)--V 1.50011 3.03910 61 (A1)--V 1.73121 3.77463 62 (B2)--V 1.85970 4.05934 63 (B1)--V 2.19879 8.36044 64 (B2)--V 2.21629 8.46655 65 (A2)--V 2.22380 8.41884 66 (A1)--V 2.26460 8.21186 67 (B2)--V 2.32880 8.12214 68 (A1)--V 2.41033 8.12117 69 (B1)--V 2.64696 6.38481 70 (A1)--V 2.83659 6.56027 71 (B2)--V 3.02372 6.73956 72 (A1)--V 9.58348 37.19369 73 (B2)--V 9.68964 37.23110 74 (A1)--V 23.20181 59.95703 75 (B1)--V 25.74646 43.95340 76 (A2)--V 25.77325 44.01152 77 (B2)--V 25.78834 44.02103 78 (A1)--V 25.81371 44.10060 79 (B2)--V 26.07122 44.72120 80 (A1)--V 26.27648 45.30261 81 (A1)--V 215.56030 552.95329 82 (B2)--V 215.67000 553.07395 Total kinetic energy from orbitals= 9.561970081513D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: 20710 in NPA, 27181 in NBO ( 6291416 available) Computed number of electrons 20.00000000 does not match expected value of 40. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99991 2 C 1 S Val( 2S) 0.84849 3 C 1 S Ryd( 3S) 0.00824 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.23721 7 C 1 px Ryd( 3p) 0.00039 8 C 1 px Ryd( 5p) 0.00001 9 C 1 px Ryd( 4p) 0.00001 10 C 1 py Val( 2p) 0.36774 11 C 1 py Ryd( 3p) 0.00698 12 C 1 py Ryd( 5p) 0.00003 13 C 1 py Ryd( 4p) 0.00011 14 C 1 pz Val( 2p) 0.57988 15 C 1 pz Ryd( 3p) 0.00264 16 C 1 pz Ryd( 4p) 0.00020 17 C 1 pz Ryd( 5p) 0.00002 18 C 1 dxy Ryd( 3d) 0.00074 19 C 1 dxz Ryd( 3d) 0.00114 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00135 22 C 1 dz2 Ryd( 3d) 0.00223 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99982 25 Cl 2 S Val( 3S) 0.93053 26 Cl 2 S Ryd( 4S) 0.00251 27 Cl 2 S Ryd( 5S) 0.00030 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 0.99999 31 Cl 2 px Val( 3p) 0.87890 32 Cl 2 px Ryd( 4p) 0.00014 33 Cl 2 px Ryd( 5p) 0.00007 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99997 37 Cl 2 py Val( 3p) 0.76338 38 Cl 2 py Ryd( 4p) 0.00227 39 Cl 2 py Ryd( 5p) 0.00018 40 Cl 2 py Ryd( 6p) 0.00001 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99998 43 Cl 2 pz Val( 3p) 0.88453 44 Cl 2 pz Ryd( 4p) 0.00110 45 Cl 2 pz Ryd( 5p) 0.00013 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00086 49 Cl 2 dxz Ryd( 3d) 0.00029 50 Cl 2 dyz Ryd( 3d) 0.00282 51 Cl 2 dx2y2 Ryd( 3d) 0.00149 52 Cl 2 dz2 Ryd( 3d) 0.00092 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99982 55 Cl 3 S Val( 3S) 0.93053 56 Cl 3 S Ryd( 4S) 0.00251 57 Cl 3 S Ryd( 5S) 0.00030 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 0.99999 61 Cl 3 px Val( 3p) 0.87890 62 Cl 3 px Ryd( 4p) 0.00014 63 Cl 3 px Ryd( 5p) 0.00007 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99997 67 Cl 3 py Val( 3p) 0.76338 68 Cl 3 py Ryd( 4p) 0.00227 69 Cl 3 py Ryd( 5p) 0.00018 70 Cl 3 py Ryd( 6p) 0.00001 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99998 73 Cl 3 pz Val( 3p) 0.88453 74 Cl 3 pz Ryd( 4p) 0.00110 75 Cl 3 pz Ryd( 5p) 0.00013 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00086 79 Cl 3 dxz Ryd( 3d) 0.00029 80 Cl 3 dyz Ryd( 3d) 0.00282 81 Cl 3 dx2y2 Ryd( 3d) 0.00149 82 Cl 3 dz2 Ryd( 3d) 0.00092 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94039 0.99991 2.03332 0.02639 3.05961 Cl 2 8.52981 4.99976 3.45734 0.01309 8.47019 Cl 3 8.52981 4.99976 3.45734 0.01309 8.47019 ======================================================================= * Total * 20.00000 10.99942 8.94800 0.05258 20.00000 Natural Population -------------------------------------------------------- Core 10.99942 ( 49.9974% of 22) Valence 8.94800 (********% of -2) Natural Minimal Basis 19.94742 ( 99.7371% of 20) Natural Rydberg Basis 0.05258 ( 0.2629% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.85)2p( 1.18)3S( 0.01)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.93)3p( 2.53)3d( 0.01) Cl 3 [core]3S( 0.93)3p( 2.53)3d( 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 9.99960 10.00040 10 0 0 0 10 13 0.34 2(2) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 3(1) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 4(2) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 5(1) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 6(2) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 7(1) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 8(2) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 9(1) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 10(2) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 11(1) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 -------------------------------------------------------- Core 9.99960 ( 49.998% of 20) ================== ============================ Total Lewis 9.99960 ( 49.998% of 20) ----------------------------------------------------- Valence non-Lewis 9.97977 ( 49.899% of 20) Rydberg non-Lewis 0.02063 ( 0.103% of 20) ================== ============================ Total non-Lewis 10.00040 ( 50.002% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99991) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99982) CR*( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99997) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7. (1.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99982) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99997) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12. (0.99553) LP*( 1) C 1 s( 73.70%)p 0.36( 26.21%)d 0.00( 0.09%) 0.0000 0.8580 0.0293 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5102 0.0407 0.0110 -0.0022 0.0000 0.0000 0.0000 -0.0061 -0.0294 13. (0.44348) LP*( 2) C 1 s( 27.31%)p 2.65( 72.32%)d 0.01( 0.37%) 0.0000 0.5107 -0.1108 -0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8504 -0.0016 0.0109 0.0021 0.0000 0.0000 0.0000 -0.0413 0.0448 14. (0.37224) LP*( 3) C 1 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9939 -0.0848 -0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0706 0.0000 0.0000 15. (0.23875) LP*( 4) C 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 0.0403 -0.0058 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0690 0.0000 0.0000 0.0000 16. (0.99755) LP*( 1)Cl 2 s( 78.43%)p 0.27( 21.55%)d 0.00( 0.02%) 0.0000 0.0000 0.8855 0.0139 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2008 -0.0131 0.0031 0.0023 0.0006 0.0000 -0.4183 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 0.0106 0.0073 -0.0034 17. (0.97874) LP*( 2)Cl 2 s( 4.66%)p20.47( 95.32%)d 0.01( 0.02%) 0.0000 0.0000 0.2156 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6204 0.0117 0.0032 0.0002 0.0003 0.0000 0.7536 0.0149 -0.0023 -0.0003 0.0001 0.0000 0.0000 -0.0036 0.0098 0.0117 18. (0.87993) LP*( 3)Cl 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0274 0.0171 0.0000 0.0000 0.0000 19. (0.60875) LP*( 4)Cl 2 s( 17.07%)p 4.83( 82.43%)d 0.03( 0.50%) 0.0000 0.0000 0.4110 -0.0419 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7544 0.0396 0.0052 -0.0008 0.0002 0.0000 0.5031 -0.0210 -0.0028 0.0002 -0.0002 0.0000 0.0000 -0.0556 -0.0428 -0.0076 20. (0.99755) LP*( 1)Cl 3 s( 78.43%)p 0.27( 21.55%)d 0.00( 0.02%) 0.0000 0.0000 0.8855 0.0139 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2008 0.0131 -0.0031 -0.0023 -0.0006 0.0000 -0.4183 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 -0.0106 0.0073 -0.0034 21. (0.97874) LP*( 2)Cl 3 s( 4.66%)p20.47( 95.32%)d 0.01( 0.02%) 0.0000 0.0000 0.2156 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6204 -0.0117 -0.0032 -0.0002 -0.0003 0.0000 0.7536 0.0149 -0.0023 -0.0003 0.0001 0.0000 0.0000 0.0036 0.0098 0.0117 22. (0.87993) LP*( 3)Cl 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0274 0.0171 0.0000 0.0000 0.0000 23. (0.60875) LP*( 4)Cl 3 s( 17.07%)p 4.83( 82.43%)d 0.03( 0.50%) 0.0000 0.0000 0.4110 -0.0419 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7544 -0.0396 -0.0052 0.0008 -0.0002 0.0000 0.5031 -0.0210 -0.0028 0.0002 -0.0002 0.0000 0.0000 0.0556 -0.0428 -0.0076 24. (0.00450) RY*( 1) C 1 s( 0.00%)p 1.00( 96.84%)d 0.03( 3.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0959 0.9763 -0.0659 0.0407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1778 0.0000 0.0000 25. (0.00298) RY*( 2) C 1 s( 65.31%)p 0.18( 11.89%)d 0.35( 22.80%) 0.0000 0.0464 0.8065 -0.0180 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0789 -0.3258 0.0810 0.0032 0.0000 0.0000 0.0000 0.3812 0.2876 26. (0.00104) RY*( 3) C 1 s( 1.92%)p33.70( 64.72%)d17.37( 33.36%) 0.0000 -0.0172 0.0008 0.1374 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.7967 -0.0094 -0.1112 0.0000 0.0000 0.0000 0.3344 0.4709 27. (0.00074) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 28. (0.00037) RY*( 5) C 1 s( 0.00%)p 1.00( 31.07%)d 2.22( 68.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0444 -0.1660 0.1593 0.5058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8302 0.0000 0.0000 29. (0.00004) RY*( 6) C 1 s( 63.21%)p 0.19( 11.99%)d 0.39( 24.79%) 30. (0.00001) RY*( 7) C 1 s( 0.60%)p99.99( 99.19%)d 0.36( 0.21%) 31. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 73.66%)d 0.36( 26.34%) 32. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 33. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*(11) C 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 35. (0.00000) RY*(12) C 1 s( 0.09%)p99.99( 99.67%)d 2.81( 0.24%) 36. (0.00000) RY*(13) C 1 s( 64.31%)p 0.07( 4.58%)d 0.48( 31.11%) 37. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 38. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 98.93%)d 0.01( 1.07%) 39. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*(17) C 1 s( 3.58%)p 2.63( 9.41%)d24.31( 87.01%) 41. (0.00319) RY*( 1)Cl 2 s( 30.88%)p 0.86( 26.47%)d 1.38( 42.65%) 0.0000 0.0000 0.0035 0.5403 -0.1299 0.0029 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.3015 -0.1953 -0.0191 -0.0069 0.0000 0.0139 -0.3135 0.1893 -0.0268 -0.0113 0.0000 0.0000 -0.4239 0.1520 0.4730 42. (0.00162) RY*( 2)Cl 2 s( 18.59%)p 3.39( 63.00%)d 0.99( 18.41%) 0.0000 0.0000 0.0147 0.2286 0.3652 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 -0.6621 0.0902 -0.0181 0.0076 0.0000 0.0482 0.4206 -0.0024 0.0115 -0.0128 0.0000 0.0000 0.3478 0.2485 -0.0371 43. (0.00032) RY*( 3)Cl 2 s( 0.00%)p 1.00( 28.86%)d 2.46( 71.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0243 0.2933 -0.4483 -0.0307 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7810 -0.3185 0.0000 0.0000 0.0000 44. (0.00029) RY*( 4)Cl 2 s( 57.14%)p 0.13( 7.50%)d 0.62( 35.36%) 0.0000 0.0000 0.0027 0.7284 -0.1986 -0.0376 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.1751 0.0620 0.0003 -0.0306 0.0000 0.0233 -0.0117 -0.1247 0.1513 0.0173 0.0000 0.0000 0.3193 -0.4168 -0.2792 45. (0.00000) RY*( 5)Cl 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 46. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 47. (0.00000) RY*( 7)Cl 2 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 48. (0.00000) RY*( 8)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 49. (0.00000) RY*( 9)Cl 2 s( 0.37%)p99.99( 95.43%)d11.20( 4.19%) 50. (0.00000) RY*(10)Cl 2 s( 0.02%)p99.99( 99.97%)d 0.58( 0.01%) 51. (0.00000) RY*(11)Cl 2 s( 0.07%)p99.99( 99.91%)d 0.33( 0.02%) 52. (0.00000) RY*(12)Cl 2 s( 39.96%)p 1.20( 47.97%)d 0.30( 12.07%) 53. (0.00001) RY*(13)Cl 2 s( 39.45%)p 1.20( 47.16%)d 0.34( 13.39%) 54. (0.00000) RY*(14)Cl 2 s( 1.47%)p63.31( 92.75%)d 3.95( 5.78%) 55. (0.00000) RY*(15)Cl 2 s( 1.42%)p68.17( 97.05%)d 1.07( 1.53%) 56. (0.00000) RY*(16)Cl 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 57. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 87.68%)d 0.14( 12.32%) 58. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 3.26%)d29.69( 96.74%) 59. (0.00000) RY*(19)Cl 2 s( 0.00%)p 1.00( 80.38%)d 0.24( 19.62%) 60. (0.00001) RY*(20)Cl 2 s( 8.31%)p 1.99( 16.56%)d 9.04( 75.12%) 61. (0.00000) RY*(21)Cl 2 s( 2.22%)p 3.13( 6.95%)d40.94( 90.83%) 62. (0.00319) RY*( 1)Cl 3 s( 30.88%)p 0.86( 26.47%)d 1.38( 42.65%) 0.0000 0.0000 0.0035 0.5403 -0.1299 0.0029 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.3015 0.1953 0.0191 0.0069 0.0000 0.0139 -0.3135 0.1893 -0.0268 -0.0113 0.0000 0.0000 0.4239 0.1520 0.4730 63. (0.00162) RY*( 2)Cl 3 s( 18.59%)p 3.39( 63.00%)d 0.99( 18.41%) 0.0000 0.0000 0.0147 0.2286 0.3652 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 0.6621 -0.0902 0.0181 -0.0076 0.0000 0.0482 0.4206 -0.0024 0.0115 -0.0128 0.0000 0.0000 -0.3478 0.2485 -0.0371 64. (0.00032) RY*( 3)Cl 3 s( 0.00%)p 1.00( 28.86%)d 2.46( 71.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.2933 0.4483 0.0307 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7810 0.3185 0.0000 0.0000 0.0000 65. (0.00029) RY*( 4)Cl 3 s( 57.14%)p 0.13( 7.50%)d 0.62( 35.36%) 0.0000 0.0000 0.0027 0.7284 -0.1986 -0.0376 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 -0.1751 -0.0620 -0.0003 0.0306 0.0000 0.0233 -0.0117 -0.1247 0.1513 0.0173 0.0000 0.0000 -0.3193 -0.4168 -0.2792 66. (0.00000) RY*( 5)Cl 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 67. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 68. (0.00000) RY*( 7)Cl 3 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 69. (0.00000) RY*( 8)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 70. (0.00000) RY*( 9)Cl 3 s( 0.37%)p99.99( 95.43%)d11.20( 4.19%) 71. (0.00000) RY*(10)Cl 3 s( 0.02%)p99.99( 99.97%)d 0.58( 0.01%) 72. (0.00000) RY*(11)Cl 3 s( 0.07%)p99.99( 99.91%)d 0.33( 0.02%) 73. (0.00000) RY*(12)Cl 3 s( 39.96%)p 1.20( 47.97%)d 0.30( 12.07%) 74. (0.00001) RY*(13)Cl 3 s( 39.45%)p 1.20( 47.16%)d 0.34( 13.39%) 75. (0.00000) RY*(14)Cl 3 s( 1.47%)p63.31( 92.75%)d 3.95( 5.78%) 76. (0.00000) RY*(15)Cl 3 s( 1.42%)p68.17( 97.05%)d 1.07( 1.53%) 77. (0.00000) RY*(16)Cl 3 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 78. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 87.68%)d 0.14( 12.32%) 79. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 3.26%)d29.69( 96.74%) 80. (0.00000) RY*(19)Cl 3 s( 0.00%)p 1.00( 80.38%)d 0.24( 19.62%) 81. (0.00001) RY*(20)Cl 3 s( 8.31%)p 1.99( 16.56%)d 9.04( 75.12%) 82. (0.00000) RY*(21)Cl 3 s( 2.22%)p 3.13( 6.95%)d40.94( 90.83%) 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 ======================================================================================== 12. LP*( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 13. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 14. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- 15. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 17. LP*( 2)Cl 2 -- -- 39.7 90.0 -- -- -- -- 18. LP*( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 19. LP*( 4)Cl 2 -- -- 56.0 270.0 -- -- -- -- 21. LP*( 2)Cl 3 -- -- 39.7 270.0 -- -- -- -- 22. LP*( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 23. LP*( 4)Cl 3 -- -- 56.0 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99991 12. LP*( 1) C 1 0.99553 13. LP*( 2) C 1 0.44348 14. LP*( 3) C 1 0.37224 15. LP*( 4) C 1 0.23875 24. RY*( 1) C 1 0.00450 25. RY*( 2) C 1 0.00298 26. RY*( 3) C 1 0.00104 27. RY*( 4) C 1 0.00074 28. RY*( 5) C 1 0.00037 29. RY*( 6) C 1 0.00004 30. RY*( 7) C 1 0.00001 31. RY*( 8) C 1 0.00002 32. RY*( 9) C 1 0.00000 33. RY*( 10) C 1 0.00000 34. RY*( 11) C 1 0.00000 35. RY*( 12) C 1 0.00000 36. RY*( 13) C 1 0.00000 37. RY*( 14) C 1 0.00000 38. RY*( 15) C 1 0.00000 39. RY*( 16) C 1 0.00000 40. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 0.99991 ( 32.6809%) Valence non-Lewis 2.05000 ( 67.0021%) Rydberg non-Lewis 0.00970 ( 0.3171%) ------------------------------- Total unit 1 3.05961 (100.0000%) Charge unit 1 2.94039 Molecular unit 2 (Cl) 2. CR ( 1)Cl 2 1.00000 3. CR*( 2)Cl 2 0.99982 4. CR ( 3)Cl 2 0.99999 5. CR ( 4)Cl 2 0.99997 6. CR ( 5)Cl 2 0.99998 16. LP*( 1)Cl 2 0.99755 17. LP*( 2)Cl 2 0.97874 18. LP*( 3)Cl 2 0.87993 19. LP*( 4)Cl 2 0.60875 41. RY*( 1)Cl 2 0.00319 42. RY*( 2)Cl 2 0.00162 43. RY*( 3)Cl 2 0.00032 44. RY*( 4)Cl 2 0.00029 45. RY*( 5)Cl 2 0.00000 46. RY*( 6)Cl 2 0.00000 47. RY*( 7)Cl 2 0.00000 48. RY*( 8)Cl 2 0.00000 49. RY*( 9)Cl 2 0.00000 50. RY*( 10)Cl 2 0.00000 51. RY*( 11)Cl 2 0.00000 52. RY*( 12)Cl 2 0.00000 53. RY*( 13)Cl 2 0.00001 54. RY*( 14)Cl 2 0.00000 55. RY*( 15)Cl 2 0.00000 56. RY*( 16)Cl 2 0.00000 57. RY*( 17)Cl 2 0.00000 58. RY*( 18)Cl 2 0.00000 59. RY*( 19)Cl 2 0.00000 60. RY*( 20)Cl 2 0.00001 61. RY*( 21)Cl 2 0.00000 ------------------------------- Total Lewis 3.99994 ( 47.2237%) Valence non-Lewis 4.46480 ( 52.7119%) Rydberg non-Lewis 0.00546 ( 0.0645%) ------------------------------- Total unit 2 8.47019 (100.0000%) Charge unit 2 8.52981 Molecular unit 3 (Cl) 7. CR ( 1)Cl 3 1.00000 8. CR ( 2)Cl 3 0.99982 9. CR ( 3)Cl 3 0.99999 10. CR ( 4)Cl 3 0.99997 11. CR ( 5)Cl 3 0.99998 20. LP*( 1)Cl 3 0.99755 21. LP*( 2)Cl 3 0.97874 22. LP*( 3)Cl 3 0.87993 23. LP*( 4)Cl 3 0.60875 62. RY*( 1)Cl 3 0.00319 63. RY*( 2)Cl 3 0.00162 64. RY*( 3)Cl 3 0.00032 65. RY*( 4)Cl 3 0.00029 66. RY*( 5)Cl 3 0.00000 67. RY*( 6)Cl 3 0.00000 68. RY*( 7)Cl 3 0.00000 69. RY*( 8)Cl 3 0.00000 70. RY*( 9)Cl 3 0.00000 71. RY*( 10)Cl 3 0.00000 72. RY*( 11)Cl 3 0.00000 73. RY*( 12)Cl 3 0.00000 74. RY*( 13)Cl 3 0.00001 75. RY*( 14)Cl 3 0.00000 76. RY*( 15)Cl 3 0.00000 77. RY*( 16)Cl 3 0.00000 78. RY*( 17)Cl 3 0.00000 79. RY*( 18)Cl 3 0.00000 80. RY*( 19)Cl 3 0.00000 81. RY*( 20)Cl 3 0.00001 82. RY*( 21)Cl 3 0.00000 ------------------------------- Total Lewis 4.99976 ( 59.0277%) Valence non-Lewis 3.46498 ( 40.9079%) Rydberg non-Lewis 0.00546 ( 0.0645%) ------------------------------- Total unit 3 8.47019 (100.0000%) Charge unit 3 8.52981 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000266966 2 17 0.000000000 -0.000166995 0.000133483 3 17 0.000000000 0.000166995 0.000133483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266966 RMS 0.000134446 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 4) -0.000267( 7) 2 Cl 0.000000( 2) -0.000167( 5) 0.000133( 8) 3 Cl 0.000000( 3) 0.000167( 6) 0.000133( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000266966 RMS 0.000134446 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.6611378134 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(ROB+HF-LYP) = -958.453563539 A.U. after 7 cycles Convg = 0.5131D-08 -V/T = 2.0024 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60344-101.60344 -10.33663 -9.51783 -9.51781 Alpha occ. eigenvalues -- -7.28096 -7.28096 -7.27504 -7.27504 -7.27139 Alpha occ. eigenvalues -- -7.27139 -0.94360 -0.86845 -0.61973 -0.47972 Alpha occ. eigenvalues -- -0.42386 -0.42311 -0.36448 -0.34316 -0.27784 Alpha virt. eigenvalues -- -0.13881 -0.02582 0.01231 0.01388 0.05344 Alpha virt. eigenvalues -- 0.05914 0.06291 0.08886 0.08896 0.09334 Alpha virt. eigenvalues -- 0.10396 0.10708 0.12547 0.15166 0.18048 Alpha virt. eigenvalues -- 0.38753 0.40307 0.42186 0.43907 0.45326 Alpha virt. eigenvalues -- 0.45624 0.50454 0.51172 0.52435 0.66161 Alpha virt. eigenvalues -- 0.70323 0.78351 0.79440 0.81982 0.82802 Alpha virt. eigenvalues -- 0.83650 0.84304 0.85527 0.86809 0.92626 Alpha virt. eigenvalues -- 1.07874 1.12154 1.40384 1.44231 1.50011 Alpha virt. eigenvalues -- 1.73121 1.85970 2.19879 2.21629 2.22380 Alpha virt. eigenvalues -- 2.26460 2.32880 2.41033 2.64696 2.83659 Alpha virt. eigenvalues -- 3.02371 9.58348 9.68964 23.20181 25.74646 Alpha virt. eigenvalues -- 25.77325 25.78834 25.81371 26.07122 26.27648 Alpha virt. eigenvalues -- 215.56030 215.67000 Electronic spatial extent (au): = 334.4150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= 0.0000 Z= -1.1531 Tot= 1.1531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1878 YY= -29.7390 ZZ= -33.9130 XY= 0.0000 XZ= -0.0039 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0922 YY= 1.5409 ZZ= -2.6331 XY= 0.0000 XZ= -0.0039 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0175 YYY= 0.0000 ZZZ= -9.8359 XYY= -0.0092 XXY= 0.0000 XXZ= -1.2946 XZZ= -0.0123 YZZ= 0.0000 YYZ= -4.7241 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7898 YYYY= -323.0521 ZZZZ= -80.4358 XXXY= 0.0000 XXXZ= -0.0186 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0290 ZZZY= 0.0000 XXYY= -61.8649 XXZZ= -17.6133 YYZZ= -66.1861 XXYZ= 0.0000 YYXZ= -0.0050 ZZXY= 0.0000 N-N= 1.156611378134D+02 E-N=-2.507065360301D+03 KE= 9.561970075649D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: 20710 in NPA, 27181 in NBO ( 6291416 available) Computed number of electrons 20.00000000 does not match expected value of 40. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99991 2 C 1 S Val( 2S) 0.84849 3 C 1 S Ryd( 3S) 0.00824 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.23721 7 C 1 px Ryd( 3p) 0.00039 8 C 1 px Ryd( 5p) 0.00001 9 C 1 px Ryd( 4p) 0.00001 10 C 1 py Val( 2p) 0.36774 11 C 1 py Ryd( 3p) 0.00698 12 C 1 py Ryd( 5p) 0.00003 13 C 1 py Ryd( 4p) 0.00011 14 C 1 pz Val( 2p) 0.57988 15 C 1 pz Ryd( 3p) 0.00264 16 C 1 pz Ryd( 4p) 0.00020 17 C 1 pz Ryd( 5p) 0.00002 18 C 1 dxy Ryd( 3d) 0.00074 19 C 1 dxz Ryd( 3d) 0.00114 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00135 22 C 1 dz2 Ryd( 3d) 0.00223 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99982 25 Cl 2 S Val( 3S) 0.93053 26 Cl 2 S Ryd( 4S) 0.00251 27 Cl 2 S Ryd( 5S) 0.00030 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 0.99999 31 Cl 2 px Val( 3p) 0.87890 32 Cl 2 px Ryd( 4p) 0.00014 33 Cl 2 px Ryd( 5p) 0.00007 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99997 37 Cl 2 py Val( 3p) 0.76338 38 Cl 2 py Ryd( 4p) 0.00227 39 Cl 2 py Ryd( 5p) 0.00018 40 Cl 2 py Ryd( 6p) 0.00001 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99998 43 Cl 2 pz Val( 3p) 0.88453 44 Cl 2 pz Ryd( 4p) 0.00110 45 Cl 2 pz Ryd( 5p) 0.00013 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00086 49 Cl 2 dxz Ryd( 3d) 0.00029 50 Cl 2 dyz Ryd( 3d) 0.00282 51 Cl 2 dx2y2 Ryd( 3d) 0.00149 52 Cl 2 dz2 Ryd( 3d) 0.00092 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99982 55 Cl 3 S Val( 3S) 0.93053 56 Cl 3 S Ryd( 4S) 0.00251 57 Cl 3 S Ryd( 5S) 0.00030 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 0.99999 61 Cl 3 px Val( 3p) 0.87890 62 Cl 3 px Ryd( 4p) 0.00014 63 Cl 3 px Ryd( 5p) 0.00007 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99997 67 Cl 3 py Val( 3p) 0.76338 68 Cl 3 py Ryd( 4p) 0.00227 69 Cl 3 py Ryd( 5p) 0.00018 70 Cl 3 py Ryd( 6p) 0.00001 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99998 73 Cl 3 pz Val( 3p) 0.88453 74 Cl 3 pz Ryd( 4p) 0.00110 75 Cl 3 pz Ryd( 5p) 0.00013 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00086 79 Cl 3 dxz Ryd( 3d) 0.00029 80 Cl 3 dyz Ryd( 3d) 0.00282 81 Cl 3 dx2y2 Ryd( 3d) 0.00149 82 Cl 3 dz2 Ryd( 3d) 0.00092 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94039 0.99991 2.03332 0.02639 3.05961 Cl 2 8.52981 4.99976 3.45734 0.01309 8.47019 Cl 3 8.52981 4.99976 3.45734 0.01309 8.47019 ======================================================================= * Total * 20.00000 10.99942 8.94800 0.05258 20.00000 Natural Population -------------------------------------------------------- Core 10.99942 ( 49.9974% of 22) Valence 8.94800 (********% of -2) Natural Minimal Basis 19.94742 ( 99.7371% of 20) Natural Rydberg Basis 0.05258 ( 0.2629% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.85)2p( 1.18)3S( 0.01)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.93)3p( 2.53)3d( 0.01) Cl 3 [core]3S( 0.93)3p( 2.53)3d( 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 9.99960 10.00040 10 0 0 0 10 13 0.34 2(2) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 3(1) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 4(2) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 5(1) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 6(2) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 7(1) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 8(2) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 9(1) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 10(2) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 11(1) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 -------------------------------------------------------- Core 9.99960 ( 49.998% of 20) ================== ============================ Total Lewis 9.99960 ( 49.998% of 20) ----------------------------------------------------- Valence non-Lewis 9.97977 ( 49.899% of 20) Rydberg non-Lewis 0.02063 ( 0.103% of 20) ================== ============================ Total non-Lewis 10.00040 ( 50.002% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99991) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99982) CR*( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99997) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7. (1.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99982) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99997) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12. (0.99553) LP*( 1) C 1 s( 73.70%)p 0.36( 26.21%)d 0.00( 0.09%) 0.0000 0.8580 0.0293 0.0002 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5102 0.0407 0.0110 -0.0022 0.0000 0.0000 0.0000 -0.0061 -0.0294 13. (0.44348) LP*( 2) C 1 s( 27.31%)p 2.65( 72.32%)d 0.01( 0.37%) 0.0000 0.5107 -0.1108 -0.0009 -0.0005 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8504 -0.0016 0.0109 0.0021 0.0000 0.0001 0.0000 -0.0413 0.0448 14. (0.37223) LP*( 3) C 1 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9939 -0.0848 -0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0706 0.0000 0.0000 15. (0.23875) LP*( 4) C 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 0.0403 -0.0058 0.0068 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0690 0.0000 -0.0001 0.0001 16. (0.99755) LP*( 1)Cl 2 s( 78.43%)p 0.27( 21.55%)d 0.00( 0.02%) 0.0000 0.0000 0.8855 0.0139 0.0012 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.2008 -0.0131 0.0031 0.0023 0.0006 0.0000 -0.4183 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 0.0106 0.0073 -0.0034 17. (0.97874) LP*( 2)Cl 2 s( 4.66%)p20.47( 95.32%)d 0.01( 0.02%) 0.0000 0.0000 0.2156 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.6204 0.0117 0.0032 0.0002 0.0003 0.0000 0.7536 0.0149 -0.0023 -0.0003 0.0001 0.0000 0.0000 -0.0036 0.0098 0.0117 18. (0.87993) LP*( 3)Cl 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0274 0.0171 0.0000 0.0000 0.0000 19. (0.60875) LP*( 4)Cl 2 s( 17.07%)p 4.83( 82.43%)d 0.03( 0.50%) 0.0000 0.0000 0.4110 -0.0419 -0.0045 -0.0002 -0.0001 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7544 0.0396 0.0052 -0.0008 0.0002 0.0000 0.5031 -0.0210 -0.0028 0.0002 -0.0002 -0.0001 0.0000 -0.0556 -0.0428 -0.0076 20. (0.99755) LP*( 1)Cl 3 s( 78.43%)p 0.27( 21.55%)d 0.00( 0.02%) 0.0000 0.0000 0.8855 0.0139 0.0012 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2008 0.0131 -0.0031 -0.0023 -0.0006 0.0000 -0.4183 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 -0.0106 0.0073 -0.0034 21. (0.97874) LP*( 2)Cl 3 s( 4.66%)p20.47( 95.32%)d 0.01( 0.02%) 0.0000 0.0000 0.2156 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6204 -0.0117 -0.0032 -0.0002 -0.0003 0.0000 0.7536 0.0149 -0.0023 -0.0003 0.0001 0.0000 0.0000 0.0036 0.0098 0.0117 22. (0.87993) LP*( 3)Cl 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0274 0.0171 0.0000 0.0000 0.0000 23. (0.60875) LP*( 4)Cl 3 s( 17.07%)p 4.83( 82.43%)d 0.03( 0.50%) 0.0000 0.0000 0.4110 -0.0419 -0.0045 -0.0002 -0.0001 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.7544 -0.0396 -0.0052 0.0008 -0.0002 0.0000 0.5031 -0.0210 -0.0028 0.0002 -0.0002 0.0001 0.0000 0.0556 -0.0428 -0.0076 24. (0.00450) RY*( 1) C 1 s( 0.00%)p 1.00( 96.84%)d 0.03( 3.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0959 0.9763 -0.0659 0.0407 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.1778 0.0000 0.0000 25. (0.00298) RY*( 2) C 1 s( 65.31%)p 0.18( 11.89%)d 0.35( 22.80%) 0.0000 0.0464 0.8065 -0.0180 -0.0125 -0.0001 -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0789 -0.3258 0.0810 0.0032 0.0000 0.0001 0.0000 0.3812 0.2876 26. (0.00104) RY*( 3) C 1 s( 1.92%)p33.70( 64.72%)d17.37( 33.36%) 0.0000 -0.0172 0.0008 0.1374 -0.0049 0.0000 0.0008 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0040 0.7967 -0.0094 -0.1112 0.0000 0.0005 0.0000 0.3344 0.4709 27. (0.00074) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0010 0.0000 0.0000 28. (0.00037) RY*( 5) C 1 s( 0.00%)p 1.00( 31.07%)d 2.22( 68.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0444 -0.1660 0.1593 0.5058 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.8302 0.0000 0.0000 29. (0.00004) RY*( 6) C 1 s( 63.21%)p 0.19( 11.99%)d 0.39( 24.79%) 30. (0.00001) RY*( 7) C 1 s( 0.60%)p99.99( 99.19%)d 0.36( 0.21%) 31. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 73.66%)d 0.36( 26.34%) 32. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 33. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*(11) C 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 35. (0.00000) RY*(12) C 1 s( 0.09%)p99.99( 99.67%)d 2.81( 0.24%) 36. (0.00000) RY*(13) C 1 s( 64.31%)p 0.07( 4.58%)d 0.48( 31.11%) 37. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 38. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 98.93%)d 0.01( 1.07%) 39. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*(17) C 1 s( 3.58%)p 2.63( 9.41%)d24.31( 87.01%) 41. (0.00319) RY*( 1)Cl 2 s( 30.88%)p 0.86( 26.47%)d 1.38( 42.65%) 0.0000 0.0000 0.0035 0.5403 -0.1299 0.0029 -0.0010 0.0000 0.0000 -0.0003 0.0002 0.0000 0.0000 0.0000 -0.0094 -0.3015 -0.1953 -0.0191 -0.0069 0.0000 0.0139 -0.3135 0.1893 -0.0268 -0.0113 -0.0004 0.0007 -0.4239 0.1520 0.4730 42. (0.00162) RY*( 2)Cl 2 s( 18.59%)p 3.39( 63.00%)d 0.99( 18.41%) 0.0000 0.0000 0.0147 0.2286 0.3652 -0.0027 -0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0599 -0.6621 0.0902 -0.0181 0.0076 0.0000 0.0482 0.4206 -0.0024 0.0115 -0.0128 0.0003 -0.0003 0.3478 0.2485 -0.0371 43. (0.00032) RY*( 3)Cl 2 s( 0.00%)p 1.00( 28.86%)d 2.46( 71.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0243 0.2933 -0.4483 -0.0307 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0004 0.0000 0.0000 0.7810 -0.3185 -0.0008 -0.0003 0.0006 44. (0.00029) RY*( 4)Cl 2 s( 57.14%)p 0.13( 7.50%)d 0.62( 35.36%) 0.0000 0.0000 0.0027 0.7284 -0.1986 -0.0376 0.0014 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 -0.0089 0.1751 0.0620 0.0003 -0.0306 0.0000 0.0233 -0.0117 -0.1247 0.1513 0.0173 0.0003 -0.0001 0.3193 -0.4168 -0.2792 45. (0.00000) RY*( 5)Cl 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 46. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 47. (0.00000) RY*( 7)Cl 2 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 48. (0.00000) RY*( 8)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 49. (0.00000) RY*( 9)Cl 2 s( 0.37%)p99.99( 95.43%)d11.20( 4.19%) 50. (0.00000) RY*(10)Cl 2 s( 0.02%)p99.99( 99.97%)d 0.58( 0.01%) 51. (0.00000) RY*(11)Cl 2 s( 0.07%)p99.99( 99.91%)d 0.33( 0.02%) 52. (0.00000) RY*(12)Cl 2 s( 39.96%)p 1.20( 47.97%)d 0.30( 12.07%) 53. (0.00001) RY*(13)Cl 2 s( 39.45%)p 1.20( 47.16%)d 0.34( 13.39%) 54. (0.00000) RY*(14)Cl 2 s( 1.47%)p63.31( 92.75%)d 3.95( 5.78%) 55. (0.00000) RY*(15)Cl 2 s( 1.42%)p68.17( 97.05%)d 1.07( 1.53%) 56. (0.00000) RY*(16)Cl 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 57. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 87.68%)d 0.14( 12.32%) 58. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 3.26%)d29.69( 96.74%) 59. (0.00000) RY*(19)Cl 2 s( 0.00%)p 1.00( 80.38%)d 0.24( 19.62%) 60. (0.00001) RY*(20)Cl 2 s( 8.31%)p 1.99( 16.56%)d 9.04( 75.12%) 61. (0.00000) RY*(21)Cl 2 s( 2.22%)p 3.13( 6.95%)d40.94( 90.83%) 62. (0.00319) RY*( 1)Cl 3 s( 30.88%)p 0.86( 26.47%)d 1.38( 42.65%) 0.0000 0.0000 0.0035 0.5403 -0.1299 0.0029 -0.0010 0.0000 0.0000 -0.0003 0.0002 0.0000 0.0000 0.0000 0.0094 0.3015 0.1953 0.0191 0.0069 0.0000 0.0139 -0.3135 0.1893 -0.0268 -0.0113 0.0004 0.0007 0.4239 0.1520 0.4730 63. (0.00162) RY*( 2)Cl 3 s( 18.59%)p 3.39( 63.00%)d 0.99( 18.41%) 0.0000 0.0000 0.0147 0.2286 0.3652 -0.0027 -0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0599 0.6621 -0.0902 0.0181 -0.0076 0.0000 0.0482 0.4206 -0.0024 0.0115 -0.0128 -0.0003 -0.0003 -0.3478 0.2485 -0.0371 64. (0.00032) RY*( 3)Cl 3 s( 0.00%)p 1.00( 28.86%)d 2.46( 71.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.2933 0.4483 0.0307 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0004 0.0000 0.0000 0.7810 0.3185 -0.0008 0.0003 -0.0006 65. (0.00029) RY*( 4)Cl 3 s( 57.14%)p 0.13( 7.50%)d 0.62( 35.36%) 0.0000 0.0000 0.0027 0.7284 -0.1986 -0.0376 0.0014 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0089 -0.1751 -0.0620 -0.0003 0.0306 0.0000 0.0233 -0.0117 -0.1247 0.1513 0.0173 -0.0003 -0.0001 -0.3193 -0.4168 -0.2792 66. (0.00000) RY*( 5)Cl 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 67. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 68. (0.00000) RY*( 7)Cl 3 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 69. (0.00000) RY*( 8)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 70. (0.00000) RY*( 9)Cl 3 s( 0.37%)p99.99( 95.43%)d11.20( 4.19%) 71. (0.00000) RY*(10)Cl 3 s( 0.02%)p99.99( 99.97%)d 0.58( 0.01%) 72. (0.00000) RY*(11)Cl 3 s( 0.07%)p99.99( 99.91%)d 0.33( 0.02%) 73. (0.00000) RY*(12)Cl 3 s( 39.96%)p 1.20( 47.97%)d 0.30( 12.07%) 74. (0.00001) RY*(13)Cl 3 s( 39.45%)p 1.20( 47.16%)d 0.34( 13.39%) 75. (0.00000) RY*(14)Cl 3 s( 1.47%)p63.31( 92.75%)d 3.95( 5.78%) 76. (0.00000) RY*(15)Cl 3 s( 1.42%)p68.17( 97.05%)d 1.07( 1.53%) 77. (0.00000) RY*(16)Cl 3 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 78. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 87.68%)d 0.14( 12.32%) 79. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 3.26%)d29.69( 96.74%) 80. (0.00000) RY*(19)Cl 3 s( 0.00%)p 1.00( 80.38%)d 0.24( 19.62%) 81. (0.00001) RY*(20)Cl 3 s( 8.31%)p 1.99( 16.56%)d 9.04( 75.12%) 82. (0.00000) RY*(21)Cl 3 s( 2.22%)p 3.13( 6.95%)d40.94( 90.83%) 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 ======================================================================================== 12. LP*( 1) C 1 -- -- 0.1 0.0 -- -- -- -- 13. LP*( 2) C 1 -- -- 179.9 180.0 -- -- -- -- 14. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- 15. LP*( 4) C 1 -- -- 90.1 0.0 -- -- -- -- 17. LP*( 2)Cl 2 -- -- 39.7 89.9 -- -- -- -- 18. LP*( 3)Cl 2 -- -- 90.1 0.0 -- -- -- -- 19. LP*( 4)Cl 2 -- -- 56.0 270.0 -- -- -- -- 21. LP*( 2)Cl 3 -- -- 39.7 270.1 -- -- -- -- 22. LP*( 3)Cl 3 -- -- 90.1 0.0 -- -- -- -- 23. LP*( 4)Cl 3 -- -- 56.0 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99991 12. LP*( 1) C 1 0.99553 13. LP*( 2) C 1 0.44348 14. LP*( 3) C 1 0.37223 15. LP*( 4) C 1 0.23875 24. RY*( 1) C 1 0.00450 25. RY*( 2) C 1 0.00298 26. RY*( 3) C 1 0.00104 27. RY*( 4) C 1 0.00074 28. RY*( 5) C 1 0.00037 29. RY*( 6) C 1 0.00004 30. RY*( 7) C 1 0.00001 31. RY*( 8) C 1 0.00002 32. RY*( 9) C 1 0.00000 33. RY*( 10) C 1 0.00000 34. RY*( 11) C 1 0.00000 35. RY*( 12) C 1 0.00000 36. RY*( 13) C 1 0.00000 37. RY*( 14) C 1 0.00000 38. RY*( 15) C 1 0.00000 39. RY*( 16) C 1 0.00000 40. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 0.99991 ( 32.6809%) Valence non-Lewis 2.05000 ( 67.0021%) Rydberg non-Lewis 0.00970 ( 0.3171%) ------------------------------- Total unit 1 3.05961 (100.0000%) Charge unit 1 2.94039 Molecular unit 2 (Cl) 2. CR ( 1)Cl 2 1.00000 3. CR*( 2)Cl 2 0.99982 4. CR ( 3)Cl 2 0.99999 5. CR ( 4)Cl 2 0.99997 6. CR ( 5)Cl 2 0.99998 16. LP*( 1)Cl 2 0.99755 17. LP*( 2)Cl 2 0.97874 18. LP*( 3)Cl 2 0.87993 19. LP*( 4)Cl 2 0.60875 41. RY*( 1)Cl 2 0.00319 42. RY*( 2)Cl 2 0.00162 43. RY*( 3)Cl 2 0.00032 44. RY*( 4)Cl 2 0.00029 45. RY*( 5)Cl 2 0.00000 46. RY*( 6)Cl 2 0.00000 47. RY*( 7)Cl 2 0.00000 48. RY*( 8)Cl 2 0.00000 49. RY*( 9)Cl 2 0.00000 50. RY*( 10)Cl 2 0.00000 51. RY*( 11)Cl 2 0.00000 52. RY*( 12)Cl 2 0.00000 53. RY*( 13)Cl 2 0.00001 54. RY*( 14)Cl 2 0.00000 55. RY*( 15)Cl 2 0.00000 56. RY*( 16)Cl 2 0.00000 57. RY*( 17)Cl 2 0.00000 58. RY*( 18)Cl 2 0.00000 59. RY*( 19)Cl 2 0.00000 60. RY*( 20)Cl 2 0.00001 61. RY*( 21)Cl 2 0.00000 ------------------------------- Total Lewis 3.99994 ( 47.2237%) Valence non-Lewis 4.46480 ( 52.7119%) Rydberg non-Lewis 0.00546 ( 0.0645%) ------------------------------- Total unit 2 8.47019 (100.0000%) Charge unit 2 8.52981 Molecular unit 3 (Cl) 7. CR ( 1)Cl 3 1.00000 8. CR ( 2)Cl 3 0.99982 9. CR ( 3)Cl 3 0.99999 10. CR ( 4)Cl 3 0.99997 11. CR ( 5)Cl 3 0.99998 20. LP*( 1)Cl 3 0.99755 21. LP*( 2)Cl 3 0.97874 22. LP*( 3)Cl 3 0.87993 23. LP*( 4)Cl 3 0.60875 62. RY*( 1)Cl 3 0.00319 63. RY*( 2)Cl 3 0.00162 64. RY*( 3)Cl 3 0.00032 65. RY*( 4)Cl 3 0.00029 66. RY*( 5)Cl 3 0.00000 67. RY*( 6)Cl 3 0.00000 68. RY*( 7)Cl 3 0.00000 69. RY*( 8)Cl 3 0.00000 70. RY*( 9)Cl 3 0.00000 71. RY*( 10)Cl 3 0.00000 72. RY*( 11)Cl 3 0.00000 73. RY*( 12)Cl 3 0.00000 74. RY*( 13)Cl 3 0.00001 75. RY*( 14)Cl 3 0.00000 76. RY*( 15)Cl 3 0.00000 77. RY*( 16)Cl 3 0.00000 78. RY*( 17)Cl 3 0.00000 79. RY*( 18)Cl 3 0.00000 80. RY*( 19)Cl 3 0.00000 81. RY*( 20)Cl 3 0.00001 82. RY*( 21)Cl 3 0.00000 ------------------------------- Total Lewis 4.99976 ( 59.0277%) Valence non-Lewis 3.46498 ( 40.9079%) Rydberg non-Lewis 0.00546 ( 0.0645%) ------------------------------- Total unit 3 8.47019 (100.0000%) Charge unit 3 8.52981 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000834 0.000000000 -0.000267114 2 17 0.000000417 -0.000167061 0.000133557 3 17 0.000000417 0.000167061 0.000133557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267114 RMS 0.000134513 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 1 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.6611583083 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(ROB+HF-LYP) = -958.453563214 A.U. after 7 cycles Convg = 0.7939D-08 -V/T = 2.0024 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60360-101.60327 -10.33663 -9.51800 -9.51764 Alpha occ. eigenvalues -- -7.28114 -7.28079 -7.27522 -7.27486 -7.27156 Alpha occ. eigenvalues -- -7.27121 -0.94360 -0.86845 -0.61973 -0.47972 Alpha occ. eigenvalues -- -0.42387 -0.42311 -0.36448 -0.34316 -0.27784 Alpha virt. eigenvalues -- -0.13881 -0.02582 0.01231 0.01389 0.05344 Alpha virt. eigenvalues -- 0.05914 0.06292 0.08886 0.08896 0.09334 Alpha virt. eigenvalues -- 0.10396 0.10708 0.12547 0.15166 0.18048 Alpha virt. eigenvalues -- 0.38753 0.40307 0.42185 0.43907 0.45326 Alpha virt. eigenvalues -- 0.45624 0.50454 0.51172 0.52435 0.66161 Alpha virt. eigenvalues -- 0.70323 0.78351 0.79440 0.81982 0.82801 Alpha virt. eigenvalues -- 0.83651 0.84304 0.85527 0.86809 0.92626 Alpha virt. eigenvalues -- 1.07873 1.12154 1.40384 1.44231 1.50011 Alpha virt. eigenvalues -- 1.73121 1.85971 2.19879 2.21629 2.22380 Alpha virt. eigenvalues -- 2.26460 2.32880 2.41033 2.64696 2.83659 Alpha virt. eigenvalues -- 3.02372 9.58348 9.68964 23.20181 25.74646 Alpha virt. eigenvalues -- 25.77325 25.78834 25.81371 26.07121 26.27648 Alpha virt. eigenvalues -- 215.56030 215.67001 Electronic spatial extent (au): = 334.4150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0098 Z= -1.1531 Tot= 1.1531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1878 YY= -29.7390 ZZ= -33.9130 XY= 0.0000 XZ= 0.0000 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0922 YY= 1.5409 ZZ= -2.6331 XY= 0.0000 XZ= 0.0000 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0198 ZZZ= -9.8359 XYY= 0.0000 XXY= 0.0047 XXZ= -1.2946 XZZ= 0.0000 YZZ= 0.0002 YYZ= -4.7241 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7897 YYYY= -323.0521 ZZZZ= -80.4358 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0202 ZZZX= 0.0000 ZZZY= -0.0247 XXYY= -61.8649 XXZZ= -17.6133 YYZZ= -66.1861 XXYZ= -0.0064 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.156611583083D+02 E-N=-2.507065400584D+03 KE= 9.561970100756D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: 20710 in NPA, 27181 in NBO ( 6291416 available) Computed number of electrons 20.00000000 does not match expected value of 40. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99991 2 C 1 S Val( 2S) 0.84849 3 C 1 S Ryd( 3S) 0.00824 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.23721 7 C 1 px Ryd( 3p) 0.00039 8 C 1 px Ryd( 5p) 0.00001 9 C 1 px Ryd( 4p) 0.00001 10 C 1 py Val( 2p) 0.36774 11 C 1 py Ryd( 3p) 0.00698 12 C 1 py Ryd( 5p) 0.00003 13 C 1 py Ryd( 4p) 0.00011 14 C 1 pz Val( 2p) 0.57988 15 C 1 pz Ryd( 3p) 0.00264 16 C 1 pz Ryd( 4p) 0.00020 17 C 1 pz Ryd( 5p) 0.00002 18 C 1 dxy Ryd( 3d) 0.00074 19 C 1 dxz Ryd( 3d) 0.00114 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00135 22 C 1 dz2 Ryd( 3d) 0.00223 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99982 25 Cl 2 S Val( 3S) 0.93039 26 Cl 2 S Ryd( 4S) 0.00251 27 Cl 2 S Ryd( 5S) 0.00030 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 0.99999 31 Cl 2 px Val( 3p) 0.87871 32 Cl 2 px Ryd( 4p) 0.00014 33 Cl 2 px Ryd( 5p) 0.00007 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99997 37 Cl 2 py Val( 3p) 0.76345 38 Cl 2 py Ryd( 4p) 0.00227 39 Cl 2 py Ryd( 5p) 0.00018 40 Cl 2 py Ryd( 6p) 0.00001 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99998 43 Cl 2 pz Val( 3p) 0.88442 44 Cl 2 pz Ryd( 4p) 0.00110 45 Cl 2 pz Ryd( 5p) 0.00013 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00086 49 Cl 2 dxz Ryd( 3d) 0.00029 50 Cl 2 dyz Ryd( 3d) 0.00282 51 Cl 2 dx2y2 Ryd( 3d) 0.00149 52 Cl 2 dz2 Ryd( 3d) 0.00092 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99982 55 Cl 3 S Val( 3S) 0.93067 56 Cl 3 S Ryd( 4S) 0.00251 57 Cl 3 S Ryd( 5S) 0.00030 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 0.99999 61 Cl 3 px Val( 3p) 0.87909 62 Cl 3 px Ryd( 4p) 0.00014 63 Cl 3 px Ryd( 5p) 0.00007 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99997 67 Cl 3 py Val( 3p) 0.76332 68 Cl 3 py Ryd( 4p) 0.00227 69 Cl 3 py Ryd( 5p) 0.00018 70 Cl 3 py Ryd( 6p) 0.00001 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99998 73 Cl 3 pz Val( 3p) 0.88464 74 Cl 3 pz Ryd( 4p) 0.00110 75 Cl 3 pz Ryd( 5p) 0.00013 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00085 79 Cl 3 dxz Ryd( 3d) 0.00029 80 Cl 3 dyz Ryd( 3d) 0.00281 81 Cl 3 dx2y2 Ryd( 3d) 0.00149 82 Cl 3 dz2 Ryd( 3d) 0.00092 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94039 0.99991 2.03332 0.02639 3.05961 Cl 2 8.53016 4.99976 3.45697 0.01311 8.46984 Cl 3 8.52945 4.99976 3.45772 0.01307 8.47055 ======================================================================= * Total * 20.00000 10.99942 8.94800 0.05258 20.00000 Natural Population -------------------------------------------------------- Core 10.99942 ( 49.9974% of 22) Valence 8.94800 (********% of -2) Natural Minimal Basis 19.94742 ( 99.7371% of 20) Natural Rydberg Basis 0.05258 ( 0.2629% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.85)2p( 1.18)3S( 0.01)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.93)3p( 2.53)3d( 0.01) Cl 3 [core]3S( 0.93)3p( 2.53)3d( 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 9.99960 10.00040 10 0 0 0 10 13 0.34 2(2) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 3(1) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 4(2) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 5(1) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 6(2) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 7(1) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 8(2) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 9(1) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 10(2) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 11(1) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 -------------------------------------------------------- Core 9.99960 ( 49.998% of 20) ================== ============================ Total Lewis 9.99960 ( 49.998% of 20) ----------------------------------------------------- Valence non-Lewis 9.97977 ( 49.899% of 20) Rydberg non-Lewis 0.02063 ( 0.103% of 20) ================== ============================ Total non-Lewis 10.00040 ( 50.002% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99991) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99982) CR*( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99997) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7. (1.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99982) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99997) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12. (0.99553) LP*( 1) C 1 s( 73.70%)p 0.36( 26.21%)d 0.00( 0.09%) 0.0000 0.8580 0.0293 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.5102 0.0407 0.0110 -0.0022 0.0000 0.0000 0.0000 -0.0061 -0.0294 13. (0.44348) LP*( 2) C 1 s( 27.31%)p 2.65( 72.32%)d 0.01( 0.37%) 0.0000 0.5107 -0.1108 -0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0002 0.0001 0.0000 -0.8504 -0.0016 0.0109 0.0021 0.0000 0.0000 -0.0001 -0.0413 0.0448 14. (0.37224) LP*( 3) C 1 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0004 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9939 -0.0848 -0.0001 0.0008 -0.0002 0.0001 -0.0001 0.0000 0.0000 0.0000 -0.0706 -0.0001 0.0000 15. (0.23875) LP*( 4) C 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 0.0403 -0.0058 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0690 0.0000 0.0000 0.0000 16. (0.99755) LP*( 1)Cl 2 s( 78.41%)p 0.28( 21.57%)d 0.00( 0.02%) 0.0000 0.0000 0.8854 0.0140 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2012 -0.0131 0.0031 0.0023 0.0006 0.0000 -0.4184 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 0.0106 0.0073 -0.0034 17. (0.97865) LP*( 2)Cl 2 s( 4.64%)p20.52( 95.33%)d 0.01( 0.02%) 0.0000 0.0000 0.2153 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6206 0.0117 0.0032 0.0002 0.0003 0.0000 0.7535 0.0150 -0.0023 -0.0003 0.0001 0.0000 0.0000 -0.0036 0.0098 0.0117 18. (0.87974) LP*( 3)Cl 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0274 0.0172 0.0000 0.0000 0.0000 19. (0.60867) LP*( 4)Cl 2 s( 17.10%)p 4.82( 82.40%)d 0.03( 0.50%) 0.0000 0.0000 0.4114 -0.0420 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7541 0.0396 0.0052 -0.0008 0.0002 0.0000 0.5032 -0.0210 -0.0029 0.0002 -0.0002 0.0000 0.0000 -0.0556 -0.0428 -0.0076 20. (0.99756) LP*( 1)Cl 3 s( 78.45%)p 0.27( 21.53%)d 0.00( 0.02%) 0.0000 0.0000 0.8856 0.0139 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2004 0.0131 -0.0031 -0.0023 -0.0006 0.0000 -0.4183 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 -0.0106 0.0072 -0.0033 21. (0.97883) LP*( 2)Cl 3 s( 4.67%)p20.42( 95.31%)d 0.01( 0.02%) 0.0000 0.0000 0.2159 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6202 -0.0117 -0.0032 -0.0002 -0.0003 0.0000 0.7537 0.0149 -0.0023 -0.0003 0.0001 0.0000 0.0000 0.0037 0.0098 0.0117 22. (0.88012) LP*( 3)Cl 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0273 0.0171 0.0000 0.0000 0.0000 23. (0.60883) LP*( 4)Cl 3 s( 17.04%)p 4.84( 82.46%)d 0.03( 0.50%) 0.0000 0.0000 0.4107 -0.0419 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7546 -0.0396 -0.0052 0.0008 -0.0002 0.0000 0.5031 -0.0209 -0.0028 0.0002 -0.0002 0.0000 0.0000 0.0555 -0.0428 -0.0076 24. (0.00450) RY*( 1) C 1 s( 0.00%)p 1.00( 96.84%)d 0.03( 3.16%) 0.0000 0.0004 0.0034 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0959 0.9763 -0.0658 0.0407 -0.0005 -0.0029 0.0006 0.0002 0.0000 0.0000 0.1778 0.0011 0.0005 25. (0.00298) RY*( 2) C 1 s( 65.30%)p 0.18( 11.89%)d 0.35( 22.80%) 0.0000 0.0464 0.8065 -0.0180 -0.0125 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0042 0.0000 -0.0006 -0.0789 -0.3258 0.0810 0.0032 0.0000 0.0000 -0.0009 0.3812 0.2876 26. (0.00104) RY*( 3) C 1 s( 1.92%)p33.70( 64.72%)d17.37( 33.36%) 0.0000 -0.0172 0.0008 0.1374 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0001 0.0019 -0.0005 -0.0002 -0.0040 0.7967 -0.0094 -0.1112 0.0000 0.0000 -0.0009 0.3344 0.4709 27. (0.00074) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0019 0.0003 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 28. (0.00037) RY*( 5) C 1 s( 0.00%)p 1.00( 31.07%)d 2.22( 68.93%) 0.0000 0.0000 0.0003 0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0444 -0.1660 0.1593 0.5058 0.0000 0.0008 0.0007 -0.0006 0.0000 0.0000 0.8302 0.0001 0.0010 29. (0.00004) RY*( 6) C 1 s( 63.21%)p 0.19( 11.99%)d 0.39( 24.79%) 30. (0.00001) RY*( 7) C 1 s( 0.60%)p99.99( 99.19%)d 0.36( 0.21%) 31. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 73.66%)d 0.36( 26.34%) 32. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 33. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*(11) C 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 35. (0.00000) RY*(12) C 1 s( 0.09%)p99.99( 99.67%)d 2.81( 0.24%) 36. (0.00000) RY*(13) C 1 s( 64.31%)p 0.07( 4.58%)d 0.48( 31.11%) 37. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 38. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 98.93%)d 0.01( 1.07%) 39. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*(17) C 1 s( 3.58%)p 2.63( 9.41%)d24.31( 87.01%) 41. (0.00320) RY*( 1)Cl 2 s( 30.80%)p 0.86( 26.50%)d 1.39( 42.71%) 0.0000 0.0000 0.0035 0.5395 -0.1301 0.0030 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.3014 -0.1950 -0.0192 -0.0070 0.0000 0.0139 -0.3142 0.1893 -0.0268 -0.0113 0.0000 0.0000 -0.4235 0.1527 0.4737 42. (0.00162) RY*( 2)Cl 2 s( 18.60%)p 3.39( 63.00%)d 0.99( 18.40%) 0.0000 0.0000 0.0147 0.2288 0.3652 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 -0.6622 0.0899 -0.0182 0.0076 0.0000 0.0482 0.4205 -0.0024 0.0116 -0.0128 0.0000 0.0000 0.3477 0.2484 -0.0371 43. (0.00033) RY*( 3)Cl 2 s( 0.00%)p 1.00( 28.87%)d 2.46( 71.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0243 0.2939 -0.4481 -0.0306 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7808 -0.3188 0.0000 0.0000 0.0000 44. (0.00029) RY*( 4)Cl 2 s( 57.23%)p 0.13( 7.49%)d 0.62( 35.27%) 0.0000 0.0000 0.0028 0.7289 -0.1991 -0.0376 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 0.1750 0.0620 0.0007 -0.0306 0.0000 0.0233 -0.0122 -0.1249 0.1512 0.0173 0.0000 0.0000 0.3194 -0.4162 -0.2784 45. (0.00000) RY*( 5)Cl 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 46. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 47. (0.00000) RY*( 7)Cl 2 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 48. (0.00000) RY*( 8)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 49. (0.00000) RY*( 9)Cl 2 s( 0.37%)p99.99( 95.45%)d11.28( 4.18%) 50. (0.00000) RY*(10)Cl 2 s( 0.02%)p99.99( 99.96%)d 0.62( 0.01%) 51. (0.00000) RY*(11)Cl 2 s( 0.07%)p99.99( 99.91%)d 0.32( 0.02%) 52. (0.00000) RY*(12)Cl 2 s( 39.88%)p 1.20( 47.98%)d 0.30( 12.15%) 53. (0.00001) RY*(13)Cl 2 s( 39.53%)p 1.19( 47.07%)d 0.34( 13.40%) 54. (0.00000) RY*(14)Cl 2 s( 1.47%)p63.04( 92.75%)d 3.92( 5.77%) 55. (0.00000) RY*(15)Cl 2 s( 1.42%)p68.38( 97.06%)d 1.07( 1.52%) 56. (0.00000) RY*(16)Cl 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 57. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 87.63%)d 0.14( 12.37%) 58. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 3.26%)d29.64( 96.74%) 59. (0.00000) RY*(19)Cl 2 s( 0.00%)p 1.00( 80.41%)d 0.24( 19.59%) 60. (0.00001) RY*(20)Cl 2 s( 8.29%)p 2.00( 16.56%)d 9.06( 75.15%) 61. (0.00000) RY*(21)Cl 2 s( 2.23%)p 3.12( 6.98%)d40.64( 90.79%) 62. (0.00318) RY*( 1)Cl 3 s( 30.97%)p 0.85( 26.44%)d 1.38( 42.59%) 0.0000 0.0000 0.0035 0.5412 -0.1297 0.0029 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.3016 0.1956 0.0190 0.0069 0.0000 0.0139 -0.3127 0.1893 -0.0269 -0.0113 0.0000 0.0000 0.4243 0.1512 0.4723 63. (0.00162) RY*( 2)Cl 3 s( 18.58%)p 3.39( 63.00%)d 0.99( 18.42%) 0.0000 0.0000 0.0146 0.2284 0.3652 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0598 0.6620 -0.0905 0.0180 -0.0076 0.0000 0.0481 0.4207 -0.0025 0.0113 -0.0128 0.0000 0.0000 -0.3479 0.2485 -0.0372 64. (0.00032) RY*( 3)Cl 3 s( 0.00%)p 1.00( 28.85%)d 2.47( 71.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0242 -0.2928 0.4486 0.0308 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7811 0.3183 0.0000 0.0000 0.0000 65. (0.00029) RY*( 4)Cl 3 s( 57.05%)p 0.13( 7.50%)d 0.62( 35.45%) 0.0000 0.0000 0.0027 0.7279 -0.1981 -0.0376 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 -0.1752 -0.0621 0.0001 0.0306 0.0000 0.0232 -0.0112 -0.1245 0.1515 0.0173 0.0000 0.0000 -0.3192 -0.4174 -0.2800 66. (0.00000) RY*( 5)Cl 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 67. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 68. (0.00000) RY*( 7)Cl 3 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 69. (0.00000) RY*( 8)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 70. (0.00000) RY*( 9)Cl 3 s( 0.38%)p99.99( 95.42%)d11.12( 4.21%) 71. (0.00000) RY*(10)Cl 3 s( 0.02%)p99.99( 99.97%)d 0.54( 0.01%) 72. (0.00000) RY*(11)Cl 3 s( 0.07%)p99.99( 99.91%)d 0.33( 0.02%) 73. (0.00000) RY*(12)Cl 3 s( 40.04%)p 1.20( 47.96%)d 0.30( 12.00%) 74. (0.00001) RY*(13)Cl 3 s( 39.38%)p 1.20( 47.24%)d 0.34( 13.38%) 75. (0.00000) RY*(14)Cl 3 s( 1.46%)p63.58( 92.75%)d 3.97( 5.79%) 76. (0.00000) RY*(15)Cl 3 s( 1.43%)p67.97( 97.04%)d 1.07( 1.53%) 77. (0.00000) RY*(16)Cl 3 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 78. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 87.72%)d 0.14( 12.28%) 79. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 3.25%)d29.75( 96.75%) 80. (0.00000) RY*(19)Cl 3 s( 0.00%)p 1.00( 80.35%)d 0.24( 19.65%) 81. (0.00001) RY*(20)Cl 3 s( 8.34%)p 1.99( 16.57%)d 9.01( 75.10%) 82. (0.00000) RY*(21)Cl 3 s( 2.20%)p 3.14( 6.93%)d41.24( 90.87%) 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 ======================================================================================== 12. LP*( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 13. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 14. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- 15. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 17. LP*( 2)Cl 2 -- -- 39.7 90.0 -- -- -- -- 18. LP*( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 19. LP*( 4)Cl 2 -- -- 56.0 270.0 -- -- -- -- 21. LP*( 2)Cl 3 -- -- 39.7 270.0 -- -- -- -- 22. LP*( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 23. LP*( 4)Cl 3 -- -- 56.0 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99991 12. LP*( 1) C 1 0.99553 13. LP*( 2) C 1 0.44348 14. LP*( 3) C 1 0.37224 15. LP*( 4) C 1 0.23875 24. RY*( 1) C 1 0.00450 25. RY*( 2) C 1 0.00298 26. RY*( 3) C 1 0.00104 27. RY*( 4) C 1 0.00074 28. RY*( 5) C 1 0.00037 29. RY*( 6) C 1 0.00004 30. RY*( 7) C 1 0.00001 31. RY*( 8) C 1 0.00002 32. RY*( 9) C 1 0.00000 33. RY*( 10) C 1 0.00000 34. RY*( 11) C 1 0.00000 35. RY*( 12) C 1 0.00000 36. RY*( 13) C 1 0.00000 37. RY*( 14) C 1 0.00000 38. RY*( 15) C 1 0.00000 39. RY*( 16) C 1 0.00000 40. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 0.99991 ( 32.6809%) Valence non-Lewis 2.05000 ( 67.0021%) Rydberg non-Lewis 0.00970 ( 0.3171%) ------------------------------- Total unit 1 3.05961 (100.0000%) Charge unit 1 2.94039 Molecular unit 2 (Cl) 2. CR ( 1)Cl 2 1.00000 3. CR*( 2)Cl 2 0.99982 4. CR ( 3)Cl 2 0.99999 5. CR ( 4)Cl 2 0.99997 6. CR ( 5)Cl 2 0.99998 16. LP*( 1)Cl 2 0.99755 17. LP*( 2)Cl 2 0.97865 18. LP*( 3)Cl 2 0.87974 19. LP*( 4)Cl 2 0.60867 41. RY*( 1)Cl 2 0.00320 42. RY*( 2)Cl 2 0.00162 43. RY*( 3)Cl 2 0.00033 44. RY*( 4)Cl 2 0.00029 45. RY*( 5)Cl 2 0.00000 46. RY*( 6)Cl 2 0.00000 47. RY*( 7)Cl 2 0.00000 48. RY*( 8)Cl 2 0.00000 49. RY*( 9)Cl 2 0.00000 50. RY*( 10)Cl 2 0.00000 51. RY*( 11)Cl 2 0.00000 52. RY*( 12)Cl 2 0.00000 53. RY*( 13)Cl 2 0.00001 54. RY*( 14)Cl 2 0.00000 55. RY*( 15)Cl 2 0.00000 56. RY*( 16)Cl 2 0.00000 57. RY*( 17)Cl 2 0.00000 58. RY*( 18)Cl 2 0.00000 59. RY*( 19)Cl 2 0.00000 60. RY*( 20)Cl 2 0.00001 61. RY*( 21)Cl 2 0.00000 ------------------------------- Total Lewis 3.99994 ( 47.2256%) Valence non-Lewis 4.46443 ( 52.7098%) Rydberg non-Lewis 0.00547 ( 0.0646%) ------------------------------- Total unit 2 8.46984 (100.0000%) Charge unit 2 8.53016 Molecular unit 3 (Cl) 7. CR ( 1)Cl 3 1.00000 8. CR ( 2)Cl 3 0.99982 9. CR ( 3)Cl 3 0.99999 10. CR ( 4)Cl 3 0.99997 11. CR ( 5)Cl 3 0.99998 20. LP*( 1)Cl 3 0.99756 21. LP*( 2)Cl 3 0.97883 22. LP*( 3)Cl 3 0.88012 23. LP*( 4)Cl 3 0.60883 62. RY*( 1)Cl 3 0.00318 63. RY*( 2)Cl 3 0.00162 64. RY*( 3)Cl 3 0.00032 65. RY*( 4)Cl 3 0.00029 66. RY*( 5)Cl 3 0.00000 67. RY*( 6)Cl 3 0.00000 68. RY*( 7)Cl 3 0.00000 69. RY*( 8)Cl 3 0.00000 70. RY*( 9)Cl 3 0.00000 71. RY*( 10)Cl 3 0.00000 72. RY*( 11)Cl 3 0.00000 73. RY*( 12)Cl 3 0.00000 74. RY*( 13)Cl 3 0.00001 75. RY*( 14)Cl 3 0.00000 76. RY*( 15)Cl 3 0.00000 77. RY*( 16)Cl 3 0.00000 78. RY*( 17)Cl 3 0.00000 79. RY*( 18)Cl 3 0.00000 80. RY*( 19)Cl 3 0.00000 81. RY*( 20)Cl 3 0.00001 82. RY*( 21)Cl 3 0.00000 ------------------------------- Total Lewis 4.99976 ( 59.0252%) Valence non-Lewis 3.46534 ( 40.9104%) Rydberg non-Lewis 0.00546 ( 0.0644%) ------------------------------- Total unit 3 8.47055 (100.0000%) Charge unit 3 8.52945 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000345197 -0.000266281 2 17 0.000000000 0.000006092 0.000011620 3 17 0.000000000 0.000339105 0.000254661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345197 RMS 0.000202781 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 1 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.6406693374 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(ROB+HF-LYP) = -958.453562713 A.U. after 7 cycles Convg = 0.3914D-08 -V/T = 2.0024 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60341-101.60341 -10.33682 -9.51780 -9.51777 Alpha occ. eigenvalues -- -7.28093 -7.28093 -7.27500 -7.27500 -7.27135 Alpha occ. eigenvalues -- -7.27135 -0.94345 -0.86834 -0.61974 -0.47961 Alpha occ. eigenvalues -- -0.42378 -0.42306 -0.36443 -0.34309 -0.27805 Alpha virt. eigenvalues -- -0.13892 -0.02596 0.01218 0.01390 0.05345 Alpha virt. eigenvalues -- 0.05915 0.06282 0.08887 0.08896 0.09325 Alpha virt. eigenvalues -- 0.10392 0.10706 0.12549 0.15165 0.18044 Alpha virt. eigenvalues -- 0.38749 0.40309 0.42189 0.43910 0.45327 Alpha virt. eigenvalues -- 0.45626 0.50457 0.51169 0.52426 0.66170 Alpha virt. eigenvalues -- 0.70341 0.78353 0.79447 0.81987 0.82805 Alpha virt. eigenvalues -- 0.83650 0.84301 0.85508 0.86790 0.92626 Alpha virt. eigenvalues -- 1.07846 1.12125 1.40366 1.44185 1.49984 Alpha virt. eigenvalues -- 1.73060 1.85936 2.19881 2.21627 2.22377 Alpha virt. eigenvalues -- 2.26457 2.32885 2.41011 2.64680 2.83651 Alpha virt. eigenvalues -- 3.02298 9.58333 9.68940 23.20150 25.74646 Alpha virt. eigenvalues -- 25.77320 25.78839 25.81371 26.07151 26.27646 Alpha virt. eigenvalues -- 215.56011 215.66977 Electronic spatial extent (au): = 334.4558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1502 Tot= 1.1502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1896 YY= -29.7474 ZZ= -33.9085 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0922 YY= 1.5344 ZZ= -2.6266 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.8520 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2988 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.7336 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7924 YYYY= -323.1161 ZZZZ= -80.4873 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.8719 XXZZ= -17.6203 YYZZ= -66.1929 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.156406693374D+02 E-N=-2.507024450056D+03 KE= 9.561957456204D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: 20710 in NPA, 27181 in NBO ( 6291416 available) Computed number of electrons 20.00000000 does not match expected value of 40. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99991 2 C 1 S Val( 2S) 0.84879 3 C 1 S Ryd( 3S) 0.00822 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.23708 7 C 1 px Ryd( 3p) 0.00039 8 C 1 px Ryd( 5p) 0.00001 9 C 1 px Ryd( 4p) 0.00001 10 C 1 py Val( 2p) 0.36764 11 C 1 py Ryd( 3p) 0.00697 12 C 1 py Ryd( 5p) 0.00003 13 C 1 py Ryd( 4p) 0.00011 14 C 1 pz Val( 2p) 0.57948 15 C 1 pz Ryd( 3p) 0.00263 16 C 1 pz Ryd( 4p) 0.00020 17 C 1 pz Ryd( 5p) 0.00002 18 C 1 dxy Ryd( 3d) 0.00074 19 C 1 dxz Ryd( 3d) 0.00114 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00135 22 C 1 dz2 Ryd( 3d) 0.00222 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99982 25 Cl 2 S Val( 3S) 0.93064 26 Cl 2 S Ryd( 4S) 0.00250 27 Cl 2 S Ryd( 5S) 0.00030 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 0.99999 31 Cl 2 px Val( 3p) 0.87897 32 Cl 2 px Ryd( 4p) 0.00014 33 Cl 2 px Ryd( 5p) 0.00007 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99997 37 Cl 2 py Val( 3p) 0.76357 38 Cl 2 py Ryd( 4p) 0.00227 39 Cl 2 py Ryd( 5p) 0.00018 40 Cl 2 py Ryd( 6p) 0.00001 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99998 43 Cl 2 pz Val( 3p) 0.88437 44 Cl 2 pz Ryd( 4p) 0.00110 45 Cl 2 pz Ryd( 5p) 0.00013 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00085 49 Cl 2 dxz Ryd( 3d) 0.00029 50 Cl 2 dyz Ryd( 3d) 0.00281 51 Cl 2 dx2y2 Ryd( 3d) 0.00149 52 Cl 2 dz2 Ryd( 3d) 0.00092 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99982 55 Cl 3 S Val( 3S) 0.93064 56 Cl 3 S Ryd( 4S) 0.00250 57 Cl 3 S Ryd( 5S) 0.00030 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 0.99999 61 Cl 3 px Val( 3p) 0.87897 62 Cl 3 px Ryd( 4p) 0.00014 63 Cl 3 px Ryd( 5p) 0.00007 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99997 67 Cl 3 py Val( 3p) 0.76357 68 Cl 3 py Ryd( 4p) 0.00227 69 Cl 3 py Ryd( 5p) 0.00018 70 Cl 3 py Ryd( 6p) 0.00001 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99998 73 Cl 3 pz Val( 3p) 0.88437 74 Cl 3 pz Ryd( 4p) 0.00110 75 Cl 3 pz Ryd( 5p) 0.00013 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00085 79 Cl 3 dxz Ryd( 3d) 0.00029 80 Cl 3 dyz Ryd( 3d) 0.00281 81 Cl 3 dx2y2 Ryd( 3d) 0.00149 82 Cl 3 dz2 Ryd( 3d) 0.00092 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94076 0.99991 2.03298 0.02635 3.05924 Cl 2 8.52962 4.99976 3.45755 0.01307 8.47038 Cl 3 8.52962 4.99976 3.45755 0.01307 8.47038 ======================================================================= * Total * 20.00000 10.99942 8.94809 0.05249 20.00000 Natural Population -------------------------------------------------------- Core 10.99942 ( 49.9974% of 22) Valence 8.94809 (********% of -2) Natural Minimal Basis 19.94751 ( 99.7375% of 20) Natural Rydberg Basis 0.05249 ( 0.2625% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.85)2p( 1.18)3S( 0.01)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.93)3p( 2.53)3d( 0.01) Cl 3 [core]3S( 0.93)3p( 2.53)3d( 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 9.99960 10.00040 10 0 0 0 10 13 0.34 2(2) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 3(1) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 4(2) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 5(1) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 6(2) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 7(1) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 8(2) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 9(1) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 10(2) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 11(1) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 -------------------------------------------------------- Core 9.99960 ( 49.998% of 20) ================== ============================ Total Lewis 9.99960 ( 49.998% of 20) ----------------------------------------------------- Valence non-Lewis 9.97981 ( 49.899% of 20) Rydberg non-Lewis 0.02059 ( 0.103% of 20) ================== ============================ Total non-Lewis 10.00040 ( 50.002% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99991) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99982) CR*( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99997) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7. (1.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99982) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99997) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12. (0.99554) LP*( 1) C 1 s( 73.76%)p 0.35( 26.15%)d 0.00( 0.09%) 0.0000 0.8583 0.0292 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5097 0.0407 0.0110 -0.0023 0.0000 0.0000 0.0000 -0.0061 -0.0293 13. (0.44336) LP*( 2) C 1 s( 27.25%)p 2.66( 72.38%)d 0.01( 0.37%) 0.0000 0.5101 -0.1108 -0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8507 -0.0017 0.0109 0.0021 0.0000 0.0000 0.0000 -0.0413 0.0448 14. (0.37213) LP*( 3) C 1 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9939 -0.0848 -0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0706 0.0000 0.0000 15. (0.23862) LP*( 4) C 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 0.0403 -0.0058 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0690 0.0000 0.0000 0.0000 16. (0.99755) LP*( 1)Cl 2 s( 78.46%)p 0.27( 21.52%)d 0.00( 0.02%) 0.0000 0.0000 0.8857 0.0139 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2005 -0.0131 0.0031 0.0023 0.0006 0.0000 -0.4181 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 0.0106 0.0072 -0.0034 17. (0.97876) LP*( 2)Cl 2 s( 4.65%)p20.52( 95.33%)d 0.01( 0.02%) 0.0000 0.0000 0.2154 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6208 0.0117 0.0032 0.0002 0.0003 0.0000 0.7534 0.0149 -0.0023 -0.0003 0.0001 0.0000 0.0000 -0.0036 0.0098 0.0117 18. (0.88000) LP*( 3)Cl 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0171 0.0000 0.0000 0.0000 19. (0.60885) LP*( 4)Cl 2 s( 17.05%)p 4.84( 82.45%)d 0.03( 0.50%) 0.0000 0.0000 0.4108 -0.0419 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7542 0.0395 0.0052 -0.0008 0.0002 0.0000 0.5037 -0.0210 -0.0028 0.0002 -0.0002 0.0000 0.0000 -0.0556 -0.0427 -0.0075 20. (0.99755) LP*( 1)Cl 3 s( 78.46%)p 0.27( 21.52%)d 0.00( 0.02%) 0.0000 0.0000 0.8857 0.0139 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2005 0.0131 -0.0031 -0.0023 -0.0006 0.0000 -0.4181 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 -0.0106 0.0072 -0.0034 21. (0.97876) LP*( 2)Cl 3 s( 4.65%)p20.52( 95.33%)d 0.01( 0.02%) 0.0000 0.0000 0.2154 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6208 -0.0117 -0.0032 -0.0002 -0.0003 0.0000 0.7534 0.0149 -0.0023 -0.0003 0.0001 0.0000 0.0000 0.0036 0.0098 0.0117 22. (0.88000) LP*( 3)Cl 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0273 0.0171 0.0000 0.0000 0.0000 23. (0.60885) LP*( 4)Cl 3 s( 17.05%)p 4.84( 82.45%)d 0.03( 0.50%) 0.0000 0.0000 0.4108 -0.0419 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7542 -0.0395 -0.0052 0.0008 -0.0002 0.0000 0.5037 -0.0210 -0.0028 0.0002 -0.0002 0.0000 0.0000 0.0556 -0.0427 -0.0075 24. (0.00449) RY*( 1) C 1 s( 0.00%)p 1.00( 96.84%)d 0.03( 3.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0959 0.9763 -0.0656 0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1778 0.0000 0.0000 25. (0.00297) RY*( 2) C 1 s( 65.22%)p 0.18( 11.99%)d 0.35( 22.79%) 0.0000 0.0464 0.8060 -0.0182 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0788 -0.3273 0.0810 0.0031 0.0000 0.0000 0.0000 0.3810 0.2875 26. (0.00104) RY*( 3) C 1 s( 1.92%)p33.64( 64.65%)d17.39( 33.43%) 0.0000 -0.0171 0.0019 0.1375 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.7962 -0.0099 -0.1114 0.0000 0.0000 0.0000 0.3351 0.4712 27. (0.00074) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 28. (0.00037) RY*( 5) C 1 s( 0.00%)p 1.00( 31.15%)d 2.21( 68.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0444 -0.1658 0.1617 0.5058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8298 0.0000 0.0000 29. (0.00004) RY*( 6) C 1 s( 63.26%)p 0.19( 11.98%)d 0.39( 24.77%) 30. (0.00001) RY*( 7) C 1 s( 0.59%)p99.99( 99.19%)d 0.36( 0.21%) 31. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 73.58%)d 0.36( 26.42%) 32. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 33. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*(11) C 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 35. (0.00000) RY*(12) C 1 s( 0.09%)p99.99( 99.67%)d 2.88( 0.25%) 36. (0.00000) RY*(13) C 1 s( 64.33%)p 0.07( 4.58%)d 0.48( 31.09%) 37. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 38. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 98.93%)d 0.01( 1.07%) 39. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*(17) C 1 s( 3.60%)p 2.61( 9.41%)d24.14( 86.99%) 41. (0.00318) RY*( 1)Cl 2 s( 30.88%)p 0.86( 26.47%)d 1.38( 42.65%) 0.0000 0.0000 0.0035 0.5404 -0.1295 0.0029 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.3024 -0.1951 -0.0191 -0.0069 0.0000 0.0139 -0.3126 0.1894 -0.0269 -0.0113 0.0000 0.0000 -0.4235 0.1522 0.4733 42. (0.00162) RY*( 2)Cl 2 s( 18.56%)p 3.39( 62.99%)d 0.99( 18.45%) 0.0000 0.0000 0.0146 0.2277 0.3654 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0598 -0.6618 0.0905 -0.0179 0.0076 0.0000 0.0482 0.4208 -0.0026 0.0113 -0.0128 0.0000 0.0000 0.3484 0.2485 -0.0377 43. (0.00032) RY*( 3)Cl 2 s( 0.00%)p 1.00( 28.84%)d 2.47( 71.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0243 0.2928 -0.4485 -0.0306 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7810 -0.3188 0.0000 0.0000 0.0000 44. (0.00029) RY*( 4)Cl 2 s( 57.18%)p 0.13( 7.49%)d 0.62( 35.33%) 0.0000 0.0000 0.0028 0.7287 -0.1983 -0.0375 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 0.1749 0.0625 0.0007 -0.0305 0.0000 0.0233 -0.0116 -0.1245 0.1513 0.0173 0.0000 0.0000 0.3192 -0.4167 -0.2789 45. (0.00000) RY*( 5)Cl 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 46. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 47. (0.00000) RY*( 7)Cl 2 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 48. (0.00000) RY*( 8)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 49. (0.00000) RY*( 9)Cl 2 s( 0.37%)p99.99( 95.43%)d11.39( 4.20%) 50. (0.00000) RY*(10)Cl 2 s( 0.02%)p99.99( 99.97%)d 0.63( 0.01%) 51. (0.00000) RY*(11)Cl 2 s( 0.07%)p99.99( 99.91%)d 0.32( 0.02%) 52. (0.00000) RY*(12)Cl 2 s( 39.99%)p 1.20( 47.98%)d 0.30( 12.04%) 53. (0.00001) RY*(13)Cl 2 s( 39.43%)p 1.20( 47.17%)d 0.34( 13.40%) 54. (0.00000) RY*(14)Cl 2 s( 1.46%)p63.38( 92.74%)d 3.96( 5.79%) 55. (0.00000) RY*(15)Cl 2 s( 1.42%)p68.28( 97.05%)d 1.07( 1.53%) 56. (0.00000) RY*(16)Cl 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 57. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 87.71%)d 0.14( 12.29%) 58. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 3.26%)d29.64( 96.74%) 59. (0.00000) RY*(19)Cl 2 s( 0.00%)p 1.00( 80.35%)d 0.24( 19.65%) 60. (0.00001) RY*(20)Cl 2 s( 8.31%)p 1.99( 16.57%)d 9.04( 75.12%) 61. (0.00000) RY*(21)Cl 2 s( 2.22%)p 3.13( 6.95%)d40.86( 90.83%) 62. (0.00318) RY*( 1)Cl 3 s( 30.88%)p 0.86( 26.47%)d 1.38( 42.65%) 0.0000 0.0000 0.0035 0.5404 -0.1295 0.0029 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.3024 0.1951 0.0191 0.0069 0.0000 0.0139 -0.3126 0.1894 -0.0269 -0.0113 0.0000 0.0000 0.4235 0.1522 0.4733 63. (0.00162) RY*( 2)Cl 3 s( 18.56%)p 3.39( 62.99%)d 0.99( 18.45%) 0.0000 0.0000 0.0146 0.2277 0.3654 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0598 0.6618 -0.0905 0.0179 -0.0076 0.0000 0.0482 0.4208 -0.0026 0.0113 -0.0128 0.0000 0.0000 -0.3484 0.2485 -0.0377 64. (0.00032) RY*( 3)Cl 3 s( 0.00%)p 1.00( 28.84%)d 2.47( 71.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.2928 0.4485 0.0306 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7810 0.3188 0.0000 0.0000 0.0000 65. (0.00029) RY*( 4)Cl 3 s( 57.18%)p 0.13( 7.49%)d 0.62( 35.33%) 0.0000 0.0000 0.0028 0.7287 -0.1983 -0.0375 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 -0.1749 -0.0625 -0.0007 0.0305 0.0000 0.0233 -0.0116 -0.1245 0.1513 0.0173 0.0000 0.0000 -0.3192 -0.4167 -0.2789 66. (0.00000) RY*( 5)Cl 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 67. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 68. (0.00000) RY*( 7)Cl 3 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 69. (0.00000) RY*( 8)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 70. (0.00000) RY*( 9)Cl 3 s( 0.37%)p99.99( 95.43%)d11.39( 4.20%) 71. (0.00000) RY*(10)Cl 3 s( 0.02%)p99.99( 99.97%)d 0.63( 0.01%) 72. (0.00000) RY*(11)Cl 3 s( 0.07%)p99.99( 99.91%)d 0.32( 0.02%) 73. (0.00000) RY*(12)Cl 3 s( 39.99%)p 1.20( 47.98%)d 0.30( 12.04%) 74. (0.00001) RY*(13)Cl 3 s( 39.43%)p 1.20( 47.17%)d 0.34( 13.40%) 75. (0.00000) RY*(14)Cl 3 s( 1.46%)p63.38( 92.74%)d 3.96( 5.79%) 76. (0.00000) RY*(15)Cl 3 s( 1.42%)p68.28( 97.05%)d 1.07( 1.53%) 77. (0.00000) RY*(16)Cl 3 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 78. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 87.71%)d 0.14( 12.29%) 79. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 3.26%)d29.64( 96.74%) 80. (0.00000) RY*(19)Cl 3 s( 0.00%)p 1.00( 80.35%)d 0.24( 19.65%) 81. (0.00001) RY*(20)Cl 3 s( 8.31%)p 1.99( 16.57%)d 9.04( 75.12%) 82. (0.00000) RY*(21)Cl 3 s( 2.22%)p 3.13( 6.95%)d40.86( 90.83%) 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 ======================================================================================== 12. LP*( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 13. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 14. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- 15. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 17. LP*( 2)Cl 2 -- -- 39.7 90.0 -- -- -- -- 18. LP*( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 19. LP*( 4)Cl 2 -- -- 55.9 270.0 -- -- -- -- 21. LP*( 2)Cl 3 -- -- 39.7 270.0 -- -- -- -- 22. LP*( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 23. LP*( 4)Cl 3 -- -- 55.9 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99991 12. LP*( 1) C 1 0.99554 13. LP*( 2) C 1 0.44336 14. LP*( 3) C 1 0.37213 15. LP*( 4) C 1 0.23862 24. RY*( 1) C 1 0.00449 25. RY*( 2) C 1 0.00297 26. RY*( 3) C 1 0.00104 27. RY*( 4) C 1 0.00074 28. RY*( 5) C 1 0.00037 29. RY*( 6) C 1 0.00004 30. RY*( 7) C 1 0.00001 31. RY*( 8) C 1 0.00002 32. RY*( 9) C 1 0.00000 33. RY*( 10) C 1 0.00000 34. RY*( 11) C 1 0.00000 35. RY*( 12) C 1 0.00000 36. RY*( 13) C 1 0.00000 37. RY*( 14) C 1 0.00000 38. RY*( 15) C 1 0.00000 39. RY*( 16) C 1 0.00000 40. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 0.99991 ( 32.6848%) Valence non-Lewis 2.04964 ( 66.9985%) Rydberg non-Lewis 0.00969 ( 0.3166%) ------------------------------- Total unit 1 3.05924 (100.0000%) Charge unit 1 2.94076 Molecular unit 2 (Cl) 2. CR ( 1)Cl 2 1.00000 3. CR*( 2)Cl 2 0.99982 4. CR ( 3)Cl 2 0.99999 5. CR ( 4)Cl 2 0.99997 6. CR ( 5)Cl 2 0.99998 16. LP*( 1)Cl 2 0.99755 17. LP*( 2)Cl 2 0.97876 18. LP*( 3)Cl 2 0.88000 19. LP*( 4)Cl 2 0.60885 41. RY*( 1)Cl 2 0.00318 42. RY*( 2)Cl 2 0.00162 43. RY*( 3)Cl 2 0.00032 44. RY*( 4)Cl 2 0.00029 45. RY*( 5)Cl 2 0.00000 46. RY*( 6)Cl 2 0.00000 47. RY*( 7)Cl 2 0.00000 48. RY*( 8)Cl 2 0.00000 49. RY*( 9)Cl 2 0.00000 50. RY*( 10)Cl 2 0.00000 51. RY*( 11)Cl 2 0.00000 52. RY*( 12)Cl 2 0.00000 53. RY*( 13)Cl 2 0.00001 54. RY*( 14)Cl 2 0.00000 55. RY*( 15)Cl 2 0.00000 56. RY*( 16)Cl 2 0.00000 57. RY*( 17)Cl 2 0.00000 58. RY*( 18)Cl 2 0.00000 59. RY*( 19)Cl 2 0.00000 60. RY*( 20)Cl 2 0.00001 61. RY*( 21)Cl 2 0.00000 ------------------------------- Total Lewis 3.99994 ( 47.2226%) Valence non-Lewis 4.46499 ( 52.7130%) Rydberg non-Lewis 0.00545 ( 0.0643%) ------------------------------- Total unit 2 8.47038 (100.0000%) Charge unit 2 8.52962 Molecular unit 3 (Cl) 7. CR ( 1)Cl 3 1.00000 8. CR ( 2)Cl 3 0.99982 9. CR ( 3)Cl 3 0.99999 10. CR ( 4)Cl 3 0.99997 11. CR ( 5)Cl 3 0.99998 20. LP*( 1)Cl 3 0.99755 21. LP*( 2)Cl 3 0.97876 22. LP*( 3)Cl 3 0.88000 23. LP*( 4)Cl 3 0.60885 62. RY*( 1)Cl 3 0.00318 63. RY*( 2)Cl 3 0.00162 64. RY*( 3)Cl 3 0.00032 65. RY*( 4)Cl 3 0.00029 66. RY*( 5)Cl 3 0.00000 67. RY*( 6)Cl 3 0.00000 68. RY*( 7)Cl 3 0.00000 69. RY*( 8)Cl 3 0.00000 70. RY*( 9)Cl 3 0.00000 71. RY*( 10)Cl 3 0.00000 72. RY*( 11)Cl 3 0.00000 73. RY*( 12)Cl 3 0.00000 74. RY*( 13)Cl 3 0.00001 75. RY*( 14)Cl 3 0.00000 76. RY*( 15)Cl 3 0.00000 77. RY*( 16)Cl 3 0.00000 78. RY*( 17)Cl 3 0.00000 79. RY*( 18)Cl 3 0.00000 80. RY*( 19)Cl 3 0.00000 81. RY*( 20)Cl 3 0.00001 82. RY*( 21)Cl 3 0.00000 ------------------------------- Total Lewis 4.99976 ( 59.0264%) Valence non-Lewis 3.46517 ( 40.9093%) Rydberg non-Lewis 0.00545 ( 0.0643%) ------------------------------- Total unit 3 8.47038 (100.0000%) Charge unit 3 8.52962 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000608248 2 17 0.000000000 -0.000275138 0.000304124 3 17 0.000000000 0.000275138 0.000304124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608248 RMS 0.000280149 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 1 IXYZ=3 IStep= 1. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.6816265886 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(ROB+HF-LYP) = -958.453563722 A.U. after 7 cycles Convg = 0.3924D-08 -V/T = 2.0024 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60346-101.60346 -10.33644 -9.51787 -9.51784 Alpha occ. eigenvalues -- -7.28099 -7.28099 -7.27507 -7.27507 -7.27142 Alpha occ. eigenvalues -- -7.27142 -0.94375 -0.86856 -0.61973 -0.47984 Alpha occ. eigenvalues -- -0.42395 -0.42316 -0.36453 -0.34322 -0.27764 Alpha virt. eigenvalues -- -0.13869 -0.02567 0.01244 0.01387 0.05343 Alpha virt. eigenvalues -- 0.05914 0.06301 0.08885 0.08896 0.09343 Alpha virt. eigenvalues -- 0.10400 0.10711 0.12544 0.15167 0.18053 Alpha virt. eigenvalues -- 0.38756 0.40305 0.42182 0.43904 0.45325 Alpha virt. eigenvalues -- 0.45621 0.50450 0.51176 0.52444 0.66152 Alpha virt. eigenvalues -- 0.70305 0.78349 0.79434 0.81977 0.82799 Alpha virt. eigenvalues -- 0.83651 0.84308 0.85546 0.86828 0.92626 Alpha virt. eigenvalues -- 1.07901 1.12183 1.40402 1.44276 1.50039 Alpha virt. eigenvalues -- 1.73183 1.86005 2.19876 2.21632 2.22383 Alpha virt. eigenvalues -- 2.26464 2.32875 2.41056 2.64713 2.83666 Alpha virt. eigenvalues -- 3.02445 9.58363 9.68989 23.20212 25.74647 Alpha virt. eigenvalues -- 25.77330 25.78830 25.81370 26.07092 26.27650 Alpha virt. eigenvalues -- 215.56048 215.67024 Electronic spatial extent (au): = 334.3742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1560 Tot= 1.1560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1859 YY= -29.7306 ZZ= -33.9175 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0921 YY= 1.5474 ZZ= -2.6395 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.8198 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2903 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.7146 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7870 YYYY= -322.9880 ZZZZ= -80.3844 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.8579 XXZZ= -17.6063 YYZZ= -66.1793 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.156816265886D+02 E-N=-2.507106310843D+03 KE= 9.561982714577D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: 20710 in NPA, 27181 in NBO ( 6291416 available) Computed number of electrons 20.00000000 does not match expected value of 40. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99991 2 C 1 S Val( 2S) 0.84818 3 C 1 S Ryd( 3S) 0.00826 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.23735 7 C 1 px Ryd( 3p) 0.00039 8 C 1 px Ryd( 5p) 0.00001 9 C 1 px Ryd( 4p) 0.00001 10 C 1 py Val( 2p) 0.36785 11 C 1 py Ryd( 3p) 0.00699 12 C 1 py Ryd( 5p) 0.00003 13 C 1 py Ryd( 4p) 0.00011 14 C 1 pz Val( 2p) 0.58027 15 C 1 pz Ryd( 3p) 0.00264 16 C 1 pz Ryd( 4p) 0.00020 17 C 1 pz Ryd( 5p) 0.00002 18 C 1 dxy Ryd( 3d) 0.00074 19 C 1 dxz Ryd( 3d) 0.00114 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00136 22 C 1 dz2 Ryd( 3d) 0.00223 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99982 25 Cl 2 S Val( 3S) 0.93042 26 Cl 2 S Ryd( 4S) 0.00252 27 Cl 2 S Ryd( 5S) 0.00030 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 0.99999 31 Cl 2 px Val( 3p) 0.87883 32 Cl 2 px Ryd( 4p) 0.00014 33 Cl 2 px Ryd( 5p) 0.00007 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99997 37 Cl 2 py Val( 3p) 0.76319 38 Cl 2 py Ryd( 4p) 0.00227 39 Cl 2 py Ryd( 5p) 0.00018 40 Cl 2 py Ryd( 6p) 0.00001 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99998 43 Cl 2 pz Val( 3p) 0.88469 44 Cl 2 pz Ryd( 4p) 0.00110 45 Cl 2 pz Ryd( 5p) 0.00013 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00086 49 Cl 2 dxz Ryd( 3d) 0.00029 50 Cl 2 dyz Ryd( 3d) 0.00282 51 Cl 2 dx2y2 Ryd( 3d) 0.00149 52 Cl 2 dz2 Ryd( 3d) 0.00092 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99982 55 Cl 3 S Val( 3S) 0.93042 56 Cl 3 S Ryd( 4S) 0.00252 57 Cl 3 S Ryd( 5S) 0.00030 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 0.99999 61 Cl 3 px Val( 3p) 0.87883 62 Cl 3 px Ryd( 4p) 0.00014 63 Cl 3 px Ryd( 5p) 0.00007 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99997 67 Cl 3 py Val( 3p) 0.76319 68 Cl 3 py Ryd( 4p) 0.00227 69 Cl 3 py Ryd( 5p) 0.00018 70 Cl 3 py Ryd( 6p) 0.00001 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99998 73 Cl 3 pz Val( 3p) 0.88469 74 Cl 3 pz Ryd( 4p) 0.00110 75 Cl 3 pz Ryd( 5p) 0.00013 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00086 79 Cl 3 dxz Ryd( 3d) 0.00029 80 Cl 3 dyz Ryd( 3d) 0.00282 81 Cl 3 dx2y2 Ryd( 3d) 0.00149 82 Cl 3 dz2 Ryd( 3d) 0.00092 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94002 0.99991 2.03365 0.02643 3.05998 Cl 2 8.52999 4.99976 3.45714 0.01312 8.47001 Cl 3 8.52999 4.99976 3.45714 0.01312 8.47001 ======================================================================= * Total * 20.00000 10.99942 8.94792 0.05266 20.00000 Natural Population -------------------------------------------------------- Core 10.99942 ( 49.9974% of 22) Valence 8.94792 (********% of -2) Natural Minimal Basis 19.94734 ( 99.7367% of 20) Natural Rydberg Basis 0.05266 ( 0.2633% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.85)2p( 1.19)3S( 0.01)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.93)3p( 2.53)3d( 0.01) Cl 3 [core]3S( 0.93)3p( 2.53)3d( 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 9.99960 10.00040 10 0 0 0 10 13 0.34 2(2) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 3(1) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 4(2) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 5(1) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 6(2) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 7(1) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 8(2) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 9(1) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 10(2) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 11(1) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 -------------------------------------------------------- Core 9.99960 ( 49.998% of 20) ================== ============================ Total Lewis 9.99960 ( 49.998% of 20) ----------------------------------------------------- Valence non-Lewis 9.97974 ( 49.899% of 20) Rydberg non-Lewis 0.02067 ( 0.103% of 20) ================== ============================ Total non-Lewis 10.00040 ( 50.002% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99991) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99982) CR*( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99997) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7. (1.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99982) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99997) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12. (0.99551) LP*( 1) C 1 s( 73.64%)p 0.36( 26.27%)d 0.00( 0.09%) 0.0000 0.8576 0.0293 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5108 0.0408 0.0110 -0.0022 0.0000 0.0000 0.0000 -0.0062 -0.0295 13. (0.44361) LP*( 2) C 1 s( 27.37%)p 2.64( 72.26%)d 0.01( 0.37%) 0.0000 0.5112 -0.1109 -0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8500 -0.0016 0.0109 0.0021 0.0000 0.0000 0.0000 -0.0413 0.0447 14. (0.37234) LP*( 3) C 1 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9939 -0.0849 -0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0706 0.0000 0.0000 15. (0.23889) LP*( 4) C 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 0.0403 -0.0059 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0690 0.0000 0.0000 0.0000 16. (0.99755) LP*( 1)Cl 2 s( 78.40%)p 0.28( 21.58%)d 0.00( 0.02%) 0.0000 0.0000 0.8853 0.0140 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2011 -0.0132 0.0031 0.0023 0.0006 0.0000 -0.4186 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 0.0106 0.0073 -0.0033 17. (0.97872) LP*( 2)Cl 2 s( 4.67%)p20.42( 95.31%)d 0.01( 0.02%) 0.0000 0.0000 0.2158 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6201 0.0117 0.0032 0.0002 0.0003 0.0000 0.7538 0.0150 -0.0023 -0.0003 0.0001 0.0000 0.0000 -0.0037 0.0098 0.0117 18. (0.87986) LP*( 3)Cl 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0274 0.0171 0.0000 0.0000 0.0000 19. (0.60865) LP*( 4)Cl 2 s( 17.10%)p 4.82( 82.41%)d 0.03( 0.50%) 0.0000 0.0000 0.4113 -0.0420 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7546 0.0396 0.0052 -0.0008 0.0002 0.0000 0.5026 -0.0209 -0.0028 0.0002 -0.0001 0.0000 0.0000 -0.0556 -0.0429 -0.0077 20. (0.99755) LP*( 1)Cl 3 s( 78.40%)p 0.28( 21.58%)d 0.00( 0.02%) 0.0000 0.0000 0.8853 0.0140 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2011 0.0132 -0.0031 -0.0023 -0.0006 0.0000 -0.4186 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 -0.0106 0.0073 -0.0033 21. (0.97872) LP*( 2)Cl 3 s( 4.67%)p20.42( 95.31%)d 0.01( 0.02%) 0.0000 0.0000 0.2158 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6201 -0.0117 -0.0032 -0.0002 -0.0003 0.0000 0.7538 0.0150 -0.0023 -0.0003 0.0001 0.0000 0.0000 0.0037 0.0098 0.0117 22. (0.87986) LP*( 3)Cl 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0274 0.0171 0.0000 0.0000 0.0000 23. (0.60865) LP*( 4)Cl 3 s( 17.10%)p 4.82( 82.41%)d 0.03( 0.50%) 0.0000 0.0000 0.4113 -0.0420 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7546 -0.0396 -0.0052 0.0008 -0.0002 0.0000 0.5026 -0.0209 -0.0028 0.0002 -0.0001 0.0000 0.0000 0.0556 -0.0429 -0.0077 24. (0.00451) RY*( 1) C 1 s( 0.00%)p 1.00( 96.84%)d 0.03( 3.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0960 0.9763 -0.0661 0.0406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1779 0.0000 0.0000 25. (0.00298) RY*( 2) C 1 s( 65.39%)p 0.18( 11.80%)d 0.35( 22.81%) 0.0000 0.0465 0.8070 -0.0179 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0790 -0.3243 0.0809 0.0032 0.0000 0.0000 0.0000 0.3813 0.2877 26. (0.00104) RY*( 3) C 1 s( 1.92%)p33.76( 64.80%)d17.34( 33.28%) 0.0000 -0.0172 -0.0002 0.1374 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 0.7972 -0.0089 -0.1110 0.0000 0.0000 0.0000 0.3338 0.4705 27. (0.00074) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 28. (0.00037) RY*( 5) C 1 s( 0.00%)p 1.00( 31.00%)d 2.23( 69.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0444 -0.1661 0.1569 0.5058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8307 0.0000 0.0000 29. (0.00004) RY*( 6) C 1 s( 63.17%)p 0.19( 12.01%)d 0.39( 24.82%) 30. (0.00001) RY*( 7) C 1 s( 0.60%)p99.99( 99.19%)d 0.36( 0.21%) 31. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 73.74%)d 0.36( 26.26%) 32. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 33. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*(11) C 1 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 35. (0.00000) RY*(12) C 1 s( 0.09%)p99.99( 99.67%)d 2.74( 0.24%) 36. (0.00000) RY*(13) C 1 s( 64.30%)p 0.07( 4.58%)d 0.48( 31.12%) 37. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 38. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 98.93%)d 0.01( 1.07%) 39. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*(17) C 1 s( 3.55%)p 2.65( 9.41%)d24.49( 87.03%) 41. (0.00320) RY*( 1)Cl 2 s( 30.89%)p 0.86( 26.47%)d 1.38( 42.65%) 0.0000 0.0000 0.0035 0.5402 -0.1303 0.0030 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.3006 -0.1955 -0.0191 -0.0070 0.0000 0.0139 -0.3143 0.1892 -0.0267 -0.0113 0.0000 0.0000 -0.4243 0.1517 0.4727 42. (0.00163) RY*( 2)Cl 2 s( 18.62%)p 3.38( 63.02%)d 0.99( 18.36%) 0.0000 0.0000 0.0147 0.2296 0.3650 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 -0.6625 0.0898 -0.0183 0.0075 0.0000 0.0482 0.4203 -0.0022 0.0116 -0.0127 0.0000 0.0000 0.3472 0.2484 -0.0366 43. (0.00032) RY*( 3)Cl 2 s( 0.00%)p 1.00( 28.88%)d 2.46( 71.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0243 0.2938 -0.4482 -0.0308 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7810 -0.3182 0.0000 0.0000 0.0000 44. (0.00029) RY*( 4)Cl 2 s( 57.10%)p 0.13( 7.50%)d 0.62( 35.39%) 0.0000 0.0000 0.0027 0.7281 -0.1989 -0.0378 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.1753 0.0616 -0.0001 -0.0307 0.0000 0.0233 -0.0118 -0.1249 0.1514 0.0173 0.0000 0.0000 0.3194 -0.4169 -0.2794 45. (0.00000) RY*( 5)Cl 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 46. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 47. (0.00000) RY*( 7)Cl 2 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 48. (0.00000) RY*( 8)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 49. (0.00000) RY*( 9)Cl 2 s( 0.38%)p99.99( 95.44%)d11.01( 4.18%) 50. (0.00000) RY*(10)Cl 2 s( 0.02%)p99.99( 99.96%)d 0.53( 0.01%) 51. (0.00000) RY*(11)Cl 2 s( 0.07%)p99.99( 99.91%)d 0.33( 0.02%) 52. (0.00000) RY*(12)Cl 2 s( 39.93%)p 1.20( 47.96%)d 0.30( 12.11%) 53. (0.00001) RY*(13)Cl 2 s( 39.47%)p 1.19( 47.14%)d 0.34( 13.39%) 54. (0.00000) RY*(14)Cl 2 s( 1.47%)p63.24( 92.76%)d 3.94( 5.77%) 55. (0.00000) RY*(15)Cl 2 s( 1.43%)p68.07( 97.05%)d 1.07( 1.53%) 56. (0.00000) RY*(16)Cl 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 57. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 87.64%)d 0.14( 12.36%) 58. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 3.25%)d29.74( 96.75%) 59. (0.00000) RY*(19)Cl 2 s( 0.00%)p 1.00( 80.40%)d 0.24( 19.60%) 60. (0.00001) RY*(20)Cl 2 s( 8.31%)p 1.99( 16.55%)d 9.04( 75.13%) 61. (0.00000) RY*(21)Cl 2 s( 2.21%)p 3.14( 6.96%)d41.02( 90.83%) 62. (0.00320) RY*( 1)Cl 3 s( 30.89%)p 0.86( 26.47%)d 1.38( 42.65%) 0.0000 0.0000 0.0035 0.5402 -0.1303 0.0030 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.3006 0.1955 0.0191 0.0070 0.0000 0.0139 -0.3143 0.1892 -0.0267 -0.0113 0.0000 0.0000 0.4243 0.1517 0.4727 63. (0.00163) RY*( 2)Cl 3 s( 18.62%)p 3.38( 63.02%)d 0.99( 18.36%) 0.0000 0.0000 0.0147 0.2296 0.3650 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 0.6625 -0.0898 0.0183 -0.0075 0.0000 0.0482 0.4203 -0.0022 0.0116 -0.0127 0.0000 0.0000 -0.3472 0.2484 -0.0366 64. (0.00032) RY*( 3)Cl 3 s( 0.00%)p 1.00( 28.88%)d 2.46( 71.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.2938 0.4482 0.0308 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7810 0.3182 0.0000 0.0000 0.0000 65. (0.00029) RY*( 4)Cl 3 s( 57.10%)p 0.13( 7.50%)d 0.62( 35.39%) 0.0000 0.0000 0.0027 0.7281 -0.1989 -0.0378 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 -0.1753 -0.0616 0.0001 0.0307 0.0000 0.0233 -0.0118 -0.1249 0.1514 0.0173 0.0000 0.0000 -0.3194 -0.4169 -0.2794 66. (0.00000) RY*( 5)Cl 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 67. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 68. (0.00000) RY*( 7)Cl 3 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 69. (0.00000) RY*( 8)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 70. (0.00000) RY*( 9)Cl 3 s( 0.38%)p99.99( 95.44%)d11.01( 4.18%) 71. (0.00000) RY*(10)Cl 3 s( 0.02%)p99.99( 99.96%)d 0.53( 0.01%) 72. (0.00000) RY*(11)Cl 3 s( 0.07%)p99.99( 99.91%)d 0.33( 0.02%) 73. (0.00000) RY*(12)Cl 3 s( 39.93%)p 1.20( 47.96%)d 0.30( 12.11%) 74. (0.00001) RY*(13)Cl 3 s( 39.47%)p 1.19( 47.14%)d 0.34( 13.39%) 75. (0.00000) RY*(14)Cl 3 s( 1.47%)p63.24( 92.76%)d 3.94( 5.77%) 76. (0.00000) RY*(15)Cl 3 s( 1.43%)p68.07( 97.05%)d 1.07( 1.53%) 77. (0.00000) RY*(16)Cl 3 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 78. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 87.64%)d 0.14( 12.36%) 79. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 3.25%)d29.74( 96.75%) 80. (0.00000) RY*(19)Cl 3 s( 0.00%)p 1.00( 80.40%)d 0.24( 19.60%) 81. (0.00001) RY*(20)Cl 3 s( 8.31%)p 1.99( 16.55%)d 9.04( 75.13%) 82. (0.00000) RY*(21)Cl 3 s( 2.21%)p 3.14( 6.96%)d41.02( 90.83%) 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 ======================================================================================== 12. LP*( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 13. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 14. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- 15. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 17. LP*( 2)Cl 2 -- -- 39.7 90.0 -- -- -- -- 18. LP*( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 19. LP*( 4)Cl 2 -- -- 56.0 270.0 -- -- -- -- 21. LP*( 2)Cl 3 -- -- 39.7 270.0 -- -- -- -- 22. LP*( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 23. LP*( 4)Cl 3 -- -- 56.0 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99991 12. LP*( 1) C 1 0.99551 13. LP*( 2) C 1 0.44361 14. LP*( 3) C 1 0.37234 15. LP*( 4) C 1 0.23889 24. RY*( 1) C 1 0.00451 25. RY*( 2) C 1 0.00298 26. RY*( 3) C 1 0.00104 27. RY*( 4) C 1 0.00074 28. RY*( 5) C 1 0.00037 29. RY*( 6) C 1 0.00004 30. RY*( 7) C 1 0.00001 31. RY*( 8) C 1 0.00002 32. RY*( 9) C 1 0.00000 33. RY*( 10) C 1 0.00000 34. RY*( 11) C 1 0.00000 35. RY*( 12) C 1 0.00000 36. RY*( 13) C 1 0.00000 37. RY*( 14) C 1 0.00000 38. RY*( 15) C 1 0.00000 39. RY*( 16) C 1 0.00000 40. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 0.99991 ( 32.6769%) Valence non-Lewis 2.05036 ( 67.0056%) Rydberg non-Lewis 0.00971 ( 0.3175%) ------------------------------- Total unit 1 3.05998 (100.0000%) Charge unit 1 2.94002 Molecular unit 2 (Cl) 2. CR ( 1)Cl 2 1.00000 3. CR*( 2)Cl 2 0.99982 4. CR ( 3)Cl 2 0.99999 5. CR ( 4)Cl 2 0.99997 6. CR ( 5)Cl 2 0.99998 16. LP*( 1)Cl 2 0.99755 17. LP*( 2)Cl 2 0.97872 18. LP*( 3)Cl 2 0.87986 19. LP*( 4)Cl 2 0.60865 41. RY*( 1)Cl 2 0.00320 42. RY*( 2)Cl 2 0.00163 43. RY*( 3)Cl 2 0.00032 44. RY*( 4)Cl 2 0.00029 45. RY*( 5)Cl 2 0.00000 46. RY*( 6)Cl 2 0.00000 47. RY*( 7)Cl 2 0.00000 48. RY*( 8)Cl 2 0.00000 49. RY*( 9)Cl 2 0.00000 50. RY*( 10)Cl 2 0.00000 51. RY*( 11)Cl 2 0.00000 52. RY*( 12)Cl 2 0.00000 53. RY*( 13)Cl 2 0.00001 54. RY*( 14)Cl 2 0.00000 55. RY*( 15)Cl 2 0.00000 56. RY*( 16)Cl 2 0.00000 57. RY*( 17)Cl 2 0.00000 58. RY*( 18)Cl 2 0.00000 59. RY*( 19)Cl 2 0.00000 60. RY*( 20)Cl 2 0.00001 61. RY*( 21)Cl 2 0.00000 ------------------------------- Total Lewis 3.99994 ( 47.2247%) Valence non-Lewis 4.46460 ( 52.7107%) Rydberg non-Lewis 0.00547 ( 0.0646%) ------------------------------- Total unit 2 8.47001 (100.0000%) Charge unit 2 8.52999 Molecular unit 3 (Cl) 7. CR ( 1)Cl 3 1.00000 8. CR ( 2)Cl 3 0.99982 9. CR ( 3)Cl 3 0.99999 10. CR ( 4)Cl 3 0.99997 11. CR ( 5)Cl 3 0.99998 20. LP*( 1)Cl 3 0.99755 21. LP*( 2)Cl 3 0.97872 22. LP*( 3)Cl 3 0.87986 23. LP*( 4)Cl 3 0.60865 62. RY*( 1)Cl 3 0.00320 63. RY*( 2)Cl 3 0.00163 64. RY*( 3)Cl 3 0.00032 65. RY*( 4)Cl 3 0.00029 66. RY*( 5)Cl 3 0.00000 67. RY*( 6)Cl 3 0.00000 68. RY*( 7)Cl 3 0.00000 69. RY*( 8)Cl 3 0.00000 70. RY*( 9)Cl 3 0.00000 71. RY*( 10)Cl 3 0.00000 72. RY*( 11)Cl 3 0.00000 73. RY*( 12)Cl 3 0.00000 74. RY*( 13)Cl 3 0.00001 75. RY*( 14)Cl 3 0.00000 76. RY*( 15)Cl 3 0.00000 77. RY*( 16)Cl 3 0.00000 78. RY*( 17)Cl 3 0.00000 79. RY*( 18)Cl 3 0.00000 80. RY*( 19)Cl 3 0.00000 81. RY*( 20)Cl 3 0.00001 82. RY*( 21)Cl 3 0.00000 ------------------------------- Total Lewis 4.99976 ( 59.0289%) Valence non-Lewis 3.46478 ( 40.9064%) Rydberg non-Lewis 0.00547 ( 0.0646%) ------------------------------- Total unit 3 8.47001 (100.0000%) Charge unit 3 8.52999 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000074688 2 17 0.000000000 -0.000058417 -0.000037344 3 17 0.000000000 0.000058417 -0.000037344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074688 RMS 0.000041086 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 1 IXYZ=3 IStep= 2. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.6611396135 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(ROB+HF-LYP) = -958.453563540 A.U. after 7 cycles Convg = 0.4518D-08 -V/T = 2.0024 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60344-101.60344 -10.33663 -9.51783 -9.51781 Alpha occ. eigenvalues -- -7.28096 -7.28096 -7.27504 -7.27504 -7.27139 Alpha occ. eigenvalues -- -7.27139 -0.94360 -0.86845 -0.61973 -0.47972 Alpha occ. eigenvalues -- -0.42386 -0.42311 -0.36448 -0.34316 -0.27784 Alpha virt. eigenvalues -- -0.13881 -0.02582 0.01231 0.01388 0.05344 Alpha virt. eigenvalues -- 0.05914 0.06291 0.08886 0.08896 0.09334 Alpha virt. eigenvalues -- 0.10396 0.10708 0.12547 0.15166 0.18048 Alpha virt. eigenvalues -- 0.38753 0.40307 0.42186 0.43907 0.45326 Alpha virt. eigenvalues -- 0.45624 0.50454 0.51172 0.52435 0.66161 Alpha virt. eigenvalues -- 0.70323 0.78351 0.79440 0.81982 0.82802 Alpha virt. eigenvalues -- 0.83650 0.84304 0.85527 0.86809 0.92626 Alpha virt. eigenvalues -- 1.07874 1.12154 1.40384 1.44231 1.50011 Alpha virt. eigenvalues -- 1.73121 1.85970 2.19879 2.21629 2.22380 Alpha virt. eigenvalues -- 2.26460 2.32880 2.41033 2.64696 2.83659 Alpha virt. eigenvalues -- 3.02371 9.58348 9.68964 23.20181 25.74646 Alpha virt. eigenvalues -- 25.77325 25.78834 25.81371 26.07122 26.27648 Alpha virt. eigenvalues -- 215.56030 215.67000 Electronic spatial extent (au): = 334.4150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0000 Z= -1.1531 Tot= 1.1531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1878 YY= -29.7390 ZZ= -33.9130 XY= 0.0002 XZ= 0.0014 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0922 YY= 1.5409 ZZ= -2.6331 XY= 0.0002 XZ= 0.0014 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0366 YYY= 0.0000 ZZZ= -9.8359 XYY= -0.0103 XXY= 0.0000 XXZ= -1.2946 XZZ= -0.0108 YZZ= 0.0000 YYZ= -4.7241 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7898 YYYY= -323.0521 ZZZZ= -80.4358 XXXY= -0.0529 XXXZ= 0.0074 YYYX= -0.0483 YYYZ= 0.0000 ZZZX= 0.0096 ZZZY= 0.0000 XXYY= -61.8649 XXZZ= -17.6133 YYZZ= -66.1861 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.0171 N-N= 1.156611396135D+02 E-N=-2.507065364170D+03 KE= 9.561970080212D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: 20710 in NPA, 27181 in NBO ( 6291416 available) Computed number of electrons 20.00000000 does not match expected value of 40. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99991 2 C 1 S Val( 2S) 0.84849 3 C 1 S Ryd( 3S) 0.00824 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.23721 7 C 1 px Ryd( 3p) 0.00039 8 C 1 px Ryd( 5p) 0.00001 9 C 1 px Ryd( 4p) 0.00001 10 C 1 py Val( 2p) 0.36774 11 C 1 py Ryd( 3p) 0.00698 12 C 1 py Ryd( 5p) 0.00003 13 C 1 py Ryd( 4p) 0.00011 14 C 1 pz Val( 2p) 0.57988 15 C 1 pz Ryd( 3p) 0.00264 16 C 1 pz Ryd( 4p) 0.00020 17 C 1 pz Ryd( 5p) 0.00002 18 C 1 dxy Ryd( 3d) 0.00074 19 C 1 dxz Ryd( 3d) 0.00114 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00135 22 C 1 dz2 Ryd( 3d) 0.00223 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99982 25 Cl 2 S Val( 3S) 0.93053 26 Cl 2 S Ryd( 4S) 0.00251 27 Cl 2 S Ryd( 5S) 0.00030 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 0.99999 31 Cl 2 px Val( 3p) 0.87890 32 Cl 2 px Ryd( 4p) 0.00014 33 Cl 2 px Ryd( 5p) 0.00007 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99997 37 Cl 2 py Val( 3p) 0.76338 38 Cl 2 py Ryd( 4p) 0.00227 39 Cl 2 py Ryd( 5p) 0.00018 40 Cl 2 py Ryd( 6p) 0.00001 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99998 43 Cl 2 pz Val( 3p) 0.88453 44 Cl 2 pz Ryd( 4p) 0.00110 45 Cl 2 pz Ryd( 5p) 0.00013 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00086 49 Cl 2 dxz Ryd( 3d) 0.00029 50 Cl 2 dyz Ryd( 3d) 0.00282 51 Cl 2 dx2y2 Ryd( 3d) 0.00149 52 Cl 2 dz2 Ryd( 3d) 0.00092 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99982 55 Cl 3 S Val( 3S) 0.93053 56 Cl 3 S Ryd( 4S) 0.00251 57 Cl 3 S Ryd( 5S) 0.00030 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 0.99999 61 Cl 3 px Val( 3p) 0.87890 62 Cl 3 px Ryd( 4p) 0.00014 63 Cl 3 px Ryd( 5p) 0.00007 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99997 67 Cl 3 py Val( 3p) 0.76338 68 Cl 3 py Ryd( 4p) 0.00227 69 Cl 3 py Ryd( 5p) 0.00018 70 Cl 3 py Ryd( 6p) 0.00001 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99998 73 Cl 3 pz Val( 3p) 0.88453 74 Cl 3 pz Ryd( 4p) 0.00110 75 Cl 3 pz Ryd( 5p) 0.00013 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00086 79 Cl 3 dxz Ryd( 3d) 0.00029 80 Cl 3 dyz Ryd( 3d) 0.00282 81 Cl 3 dx2y2 Ryd( 3d) 0.00149 82 Cl 3 dz2 Ryd( 3d) 0.00092 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94039 0.99991 2.03332 0.02639 3.05961 Cl 2 8.52981 4.99976 3.45734 0.01309 8.47019 Cl 3 8.52981 4.99976 3.45734 0.01309 8.47019 ======================================================================= * Total * 20.00000 10.99942 8.94800 0.05258 20.00000 Natural Population -------------------------------------------------------- Core 10.99942 ( 49.9974% of 22) Valence 8.94800 (********% of -2) Natural Minimal Basis 19.94742 ( 99.7371% of 20) Natural Rydberg Basis 0.05258 ( 0.2629% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.85)2p( 1.18)3S( 0.01)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.93)3p( 2.53)3d( 0.01) Cl 3 [core]3S( 0.93)3p( 2.53)3d( 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 9.99960 10.00040 10 0 0 0 10 13 0.34 2(2) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 3(1) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 4(2) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 5(1) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 6(2) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 7(1) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 8(2) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 9(1) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 10(2) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 11(1) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 -------------------------------------------------------- Core 9.99960 ( 49.998% of 20) ================== ============================ Total Lewis 9.99960 ( 49.998% of 20) ----------------------------------------------------- Valence non-Lewis 9.97977 ( 49.899% of 20) Rydberg non-Lewis 0.02063 ( 0.103% of 20) ================== ============================ Total non-Lewis 10.00040 ( 50.002% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99991) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99982) CR*( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99997) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7. (1.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99982) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99997) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12. (0.99553) LP*( 1) C 1 s( 73.70%)p 0.36( 26.21%)d 0.00( 0.09%) 0.0000 0.8580 0.0293 0.0002 0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5102 0.0407 0.0110 -0.0022 0.0000 0.0000 0.0000 -0.0061 -0.0294 13. (0.44348) LP*( 2) C 1 s( 27.31%)p 2.65( 72.32%)d 0.01( 0.37%) 0.0000 0.5107 -0.1108 -0.0009 -0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8504 -0.0016 0.0109 0.0021 0.0000 -0.0001 0.0000 -0.0413 0.0448 14. (0.37223) LP*( 3) C 1 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.9939 -0.0848 -0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0706 0.0000 0.0000 15. (0.23875) LP*( 4) C 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 0.0403 -0.0058 0.0068 -0.0003 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0690 0.0000 0.0000 -0.0001 16. (0.99755) LP*( 1)Cl 2 s( 78.43%)p 0.27( 21.55%)d 0.00( 0.02%) 0.0000 0.0000 0.8855 0.0139 0.0012 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.2008 -0.0131 0.0031 0.0023 0.0006 0.0000 -0.4183 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 0.0106 0.0073 -0.0034 17. (0.97874) LP*( 2)Cl 2 s( 4.66%)p20.47( 95.32%)d 0.01( 0.02%) 0.0000 0.0000 0.2156 -0.0087 0.0002 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.6204 0.0117 0.0032 0.0002 0.0003 0.0000 0.7536 0.0149 -0.0023 -0.0003 0.0001 0.0000 0.0000 -0.0036 0.0098 0.0117 18. (0.87993) LP*( 3)Cl 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0274 0.0171 0.0000 0.0000 0.0000 19. (0.60875) LP*( 4)Cl 2 s( 17.07%)p 4.83( 82.43%)d 0.03( 0.50%) 0.0000 0.0000 0.4110 -0.0419 -0.0045 -0.0002 -0.0001 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7544 0.0396 0.0052 -0.0008 0.0002 0.0000 0.5031 -0.0210 -0.0028 0.0002 -0.0002 0.0001 0.0000 -0.0556 -0.0428 -0.0076 20. (0.99755) LP*( 1)Cl 3 s( 78.43%)p 0.27( 21.55%)d 0.00( 0.02%) 0.0000 0.0000 0.8855 0.0139 0.0012 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2008 0.0131 -0.0031 -0.0023 -0.0006 0.0000 -0.4183 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 -0.0106 0.0073 -0.0034 21. (0.97874) LP*( 2)Cl 3 s( 4.66%)p20.47( 95.32%)d 0.01( 0.02%) 0.0000 0.0000 0.2156 -0.0087 0.0002 0.0002 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6204 -0.0117 -0.0032 -0.0002 -0.0003 0.0000 0.7536 0.0149 -0.0023 -0.0003 0.0001 0.0000 0.0000 0.0036 0.0098 0.0117 22. (0.87993) LP*( 3)Cl 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0274 0.0171 0.0000 0.0000 0.0000 23. (0.60875) LP*( 4)Cl 3 s( 17.07%)p 4.83( 82.43%)d 0.03( 0.50%) 0.0000 0.0000 0.4110 -0.0419 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7544 -0.0396 -0.0052 0.0008 -0.0002 0.0000 0.5031 -0.0210 -0.0028 0.0002 -0.0002 0.0000 0.0000 0.0556 -0.0428 -0.0076 24. (0.00450) RY*( 1) C 1 s( 0.00%)p 1.00( 96.84%)d 0.03( 3.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0959 0.9763 -0.0659 0.0407 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.1778 0.0000 0.0000 25. (0.00298) RY*( 2) C 1 s( 65.31%)p 0.18( 11.89%)d 0.35( 22.80%) 0.0000 0.0464 0.8065 -0.0180 -0.0125 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0789 -0.3258 0.0810 0.0032 -0.0003 -0.0001 0.0000 0.3812 0.2876 26. (0.00104) RY*( 3) C 1 s( 1.92%)p33.70( 64.72%)d17.37( 33.36%) 0.0000 -0.0172 0.0008 0.1374 -0.0049 0.0000 -0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0040 0.7967 -0.0094 -0.1112 -0.0002 -0.0002 0.0000 0.3344 0.4709 27. (0.00074) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0005 0.0007 0.0000 28. (0.00037) RY*( 5) C 1 s( 0.00%)p 1.00( 31.07%)d 2.22( 68.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0002 0.0444 -0.1660 0.1593 0.5058 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0003 0.8302 0.0000 0.0000 29. (0.00004) RY*( 6) C 1 s( 63.21%)p 0.19( 11.99%)d 0.39( 24.79%) 30. (0.00001) RY*( 7) C 1 s( 0.60%)p99.99( 99.19%)d 0.36( 0.21%) 31. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 73.66%)d 0.36( 26.34%) 32. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 33. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*(11) C 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 35. (0.00000) RY*(12) C 1 s( 0.09%)p99.99( 99.67%)d 2.81( 0.24%) 36. (0.00000) RY*(13) C 1 s( 64.31%)p 0.07( 4.58%)d 0.48( 31.11%) 37. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 38. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 98.93%)d 0.01( 1.07%) 39. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*(17) C 1 s( 3.58%)p 2.63( 9.41%)d24.31( 87.01%) 41. (0.00319) RY*( 1)Cl 2 s( 30.88%)p 0.86( 26.47%)d 1.38( 42.65%) 0.0000 0.0000 0.0035 0.5403 -0.1299 0.0029 -0.0010 0.0000 0.0000 0.0001 -0.0002 0.0000 0.0000 0.0000 -0.0094 -0.3015 -0.1953 -0.0191 -0.0069 0.0000 0.0139 -0.3135 0.1893 -0.0268 -0.0113 0.0001 -0.0005 -0.4239 0.1520 0.4730 42. (0.00162) RY*( 2)Cl 2 s( 18.59%)p 3.39( 63.00%)d 0.99( 18.41%) 0.0000 0.0000 0.0147 0.2286 0.3652 -0.0027 -0.0009 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0599 -0.6621 0.0902 -0.0181 0.0076 0.0000 0.0482 0.4206 -0.0024 0.0115 -0.0128 -0.0003 0.0003 0.3478 0.2485 -0.0371 43. (0.00032) RY*( 3)Cl 2 s( 0.00%)p 1.00( 28.86%)d 2.46( 71.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0243 0.2933 -0.4483 -0.0307 0.0067 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0002 0.0000 0.0000 0.7810 -0.3185 0.0005 0.0007 -0.0003 44. (0.00029) RY*( 4)Cl 2 s( 57.14%)p 0.13( 7.50%)d 0.62( 35.36%) 0.0000 0.0000 0.0027 0.7284 -0.1986 -0.0376 0.0014 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0000 0.0000 -0.0089 0.1751 0.0620 0.0003 -0.0306 0.0000 0.0233 -0.0117 -0.1247 0.1513 0.0173 0.0001 0.0001 0.3193 -0.4168 -0.2792 45. (0.00000) RY*( 5)Cl 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 46. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 47. (0.00000) RY*( 7)Cl 2 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 48. (0.00000) RY*( 8)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 49. (0.00000) RY*( 9)Cl 2 s( 0.37%)p99.99( 95.43%)d11.20( 4.19%) 50. (0.00000) RY*(10)Cl 2 s( 0.02%)p99.99( 99.97%)d 0.58( 0.01%) 51. (0.00000) RY*(11)Cl 2 s( 0.07%)p99.99( 99.91%)d 0.33( 0.02%) 52. (0.00000) RY*(12)Cl 2 s( 39.96%)p 1.20( 47.97%)d 0.30( 12.07%) 53. (0.00001) RY*(13)Cl 2 s( 39.45%)p 1.20( 47.16%)d 0.34( 13.39%) 54. (0.00000) RY*(14)Cl 2 s( 1.47%)p63.31( 92.75%)d 3.95( 5.78%) 55. (0.00000) RY*(15)Cl 2 s( 1.42%)p68.17( 97.05%)d 1.07( 1.53%) 56. (0.00000) RY*(16)Cl 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 57. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 87.68%)d 0.14( 12.32%) 58. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 3.26%)d29.69( 96.74%) 59. (0.00000) RY*(19)Cl 2 s( 0.00%)p 1.00( 80.38%)d 0.24( 19.62%) 60. (0.00001) RY*(20)Cl 2 s( 8.31%)p 1.99( 16.56%)d 9.04( 75.12%) 61. (0.00000) RY*(21)Cl 2 s( 2.22%)p 3.13( 6.95%)d40.94( 90.83%) 62. (0.00319) RY*( 1)Cl 3 s( 30.88%)p 0.86( 26.47%)d 1.38( 42.65%) 0.0000 0.0000 0.0035 0.5403 -0.1299 0.0029 -0.0010 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0094 0.3015 0.1953 0.0191 0.0069 0.0000 0.0139 -0.3135 0.1893 -0.0268 -0.0113 -0.0003 -0.0002 0.4239 0.1520 0.4730 63. (0.00162) RY*( 2)Cl 3 s( 18.59%)p 3.39( 63.00%)d 0.99( 18.41%) 0.0000 0.0000 0.0147 0.2286 0.3652 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 0.6621 -0.0902 0.0181 -0.0076 0.0000 0.0482 0.4206 -0.0024 0.0115 -0.0128 0.0000 0.0000 -0.3478 0.2485 -0.0371 64. (0.00032) RY*( 3)Cl 3 s( 0.00%)p 1.00( 28.86%)d 2.46( 71.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.2933 0.4483 0.0307 -0.0067 0.0000 0.0000 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 0.7810 0.3185 0.0003 0.0004 0.0003 65. (0.00029) RY*( 4)Cl 3 s( 57.14%)p 0.13( 7.50%)d 0.62( 35.36%) 0.0000 0.0000 0.0027 0.7284 -0.1986 -0.0376 0.0014 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0089 -0.1751 -0.0620 -0.0003 0.0306 0.0000 0.0233 -0.0117 -0.1247 0.1513 0.0173 0.0005 -0.0001 -0.3193 -0.4168 -0.2792 66. (0.00000) RY*( 5)Cl 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 67. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 68. (0.00000) RY*( 7)Cl 3 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 69. (0.00000) RY*( 8)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 70. (0.00000) RY*( 9)Cl 3 s( 0.37%)p99.99( 95.43%)d11.20( 4.19%) 71. (0.00000) RY*(10)Cl 3 s( 0.02%)p99.99( 99.97%)d 0.58( 0.01%) 72. (0.00000) RY*(11)Cl 3 s( 0.07%)p99.99( 99.91%)d 0.33( 0.02%) 73. (0.00000) RY*(12)Cl 3 s( 39.96%)p 1.20( 47.97%)d 0.30( 12.07%) 74. (0.00001) RY*(13)Cl 3 s( 39.45%)p 1.20( 47.16%)d 0.34( 13.39%) 75. (0.00000) RY*(14)Cl 3 s( 1.47%)p63.31( 92.75%)d 3.95( 5.78%) 76. (0.00000) RY*(15)Cl 3 s( 1.42%)p68.17( 97.05%)d 1.07( 1.53%) 77. (0.00000) RY*(16)Cl 3 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 78. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 87.68%)d 0.14( 12.32%) 79. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 3.26%)d29.69( 96.74%) 80. (0.00000) RY*(19)Cl 3 s( 0.00%)p 1.00( 80.38%)d 0.24( 19.62%) 81. (0.00001) RY*(20)Cl 3 s( 8.31%)p 1.99( 16.56%)d 9.04( 75.12%) 82. (0.00000) RY*(21)Cl 3 s( 2.22%)p 3.13( 6.95%)d40.94( 90.83%) 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 ======================================================================================== 12. LP*( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 13. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 14. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- 15. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 17. LP*( 2)Cl 2 -- -- 39.7 90.0 -- -- -- -- 18. LP*( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 19. LP*( 4)Cl 2 -- -- 56.0 270.0 -- -- -- -- 21. LP*( 2)Cl 3 -- -- 39.7 269.9 -- -- -- -- 22. LP*( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 23. LP*( 4)Cl 3 -- -- 56.0 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99991 12. LP*( 1) C 1 0.99553 13. LP*( 2) C 1 0.44348 14. LP*( 3) C 1 0.37223 15. LP*( 4) C 1 0.23875 24. RY*( 1) C 1 0.00450 25. RY*( 2) C 1 0.00298 26. RY*( 3) C 1 0.00104 27. RY*( 4) C 1 0.00074 28. RY*( 5) C 1 0.00037 29. RY*( 6) C 1 0.00004 30. RY*( 7) C 1 0.00001 31. RY*( 8) C 1 0.00002 32. RY*( 9) C 1 0.00000 33. RY*( 10) C 1 0.00000 34. RY*( 11) C 1 0.00000 35. RY*( 12) C 1 0.00000 36. RY*( 13) C 1 0.00000 37. RY*( 14) C 1 0.00000 38. RY*( 15) C 1 0.00000 39. RY*( 16) C 1 0.00000 40. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 0.99991 ( 32.6809%) Valence non-Lewis 2.05000 ( 67.0021%) Rydberg non-Lewis 0.00970 ( 0.3171%) ------------------------------- Total unit 1 3.05961 (100.0000%) Charge unit 1 2.94039 Molecular unit 2 (Cl) 2. CR ( 1)Cl 2 1.00000 3. CR*( 2)Cl 2 0.99982 4. CR ( 3)Cl 2 0.99999 5. CR ( 4)Cl 2 0.99997 6. CR ( 5)Cl 2 0.99998 16. LP*( 1)Cl 2 0.99755 17. LP*( 2)Cl 2 0.97874 18. LP*( 3)Cl 2 0.87993 19. LP*( 4)Cl 2 0.60875 41. RY*( 1)Cl 2 0.00319 42. RY*( 2)Cl 2 0.00162 43. RY*( 3)Cl 2 0.00032 44. RY*( 4)Cl 2 0.00029 45. RY*( 5)Cl 2 0.00000 46. RY*( 6)Cl 2 0.00000 47. RY*( 7)Cl 2 0.00000 48. RY*( 8)Cl 2 0.00000 49. RY*( 9)Cl 2 0.00000 50. RY*( 10)Cl 2 0.00000 51. RY*( 11)Cl 2 0.00000 52. RY*( 12)Cl 2 0.00000 53. RY*( 13)Cl 2 0.00001 54. RY*( 14)Cl 2 0.00000 55. RY*( 15)Cl 2 0.00000 56. RY*( 16)Cl 2 0.00000 57. RY*( 17)Cl 2 0.00000 58. RY*( 18)Cl 2 0.00000 59. RY*( 19)Cl 2 0.00000 60. RY*( 20)Cl 2 0.00001 61. RY*( 21)Cl 2 0.00000 ------------------------------- Total Lewis 3.99994 ( 47.2237%) Valence non-Lewis 4.46480 ( 52.7119%) Rydberg non-Lewis 0.00546 ( 0.0645%) ------------------------------- Total unit 2 8.47019 (100.0000%) Charge unit 2 8.52981 Molecular unit 3 (Cl) 7. CR ( 1)Cl 3 1.00000 8. CR ( 2)Cl 3 0.99982 9. CR ( 3)Cl 3 0.99999 10. CR ( 4)Cl 3 0.99997 11. CR ( 5)Cl 3 0.99998 20. LP*( 1)Cl 3 0.99755 21. LP*( 2)Cl 3 0.97874 22. LP*( 3)Cl 3 0.87993 23. LP*( 4)Cl 3 0.60875 62. RY*( 1)Cl 3 0.00319 63. RY*( 2)Cl 3 0.00162 64. RY*( 3)Cl 3 0.00032 65. RY*( 4)Cl 3 0.00029 66. RY*( 5)Cl 3 0.00000 67. RY*( 6)Cl 3 0.00000 68. RY*( 7)Cl 3 0.00000 69. RY*( 8)Cl 3 0.00000 70. RY*( 9)Cl 3 0.00000 71. RY*( 10)Cl 3 0.00000 72. RY*( 11)Cl 3 0.00000 73. RY*( 12)Cl 3 0.00000 74. RY*( 13)Cl 3 0.00001 75. RY*( 14)Cl 3 0.00000 76. RY*( 15)Cl 3 0.00000 77. RY*( 16)Cl 3 0.00000 78. RY*( 17)Cl 3 0.00000 79. RY*( 18)Cl 3 0.00000 80. RY*( 19)Cl 3 0.00000 81. RY*( 20)Cl 3 0.00001 82. RY*( 21)Cl 3 0.00000 ------------------------------- Total Lewis 4.99976 ( 59.0277%) Valence non-Lewis 3.46498 ( 40.9079%) Rydberg non-Lewis 0.00546 ( 0.0645%) ------------------------------- Total unit 3 8.47019 (100.0000%) Charge unit 3 8.52981 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000420 0.000000081 -0.000267004 2 17 -0.000000377 -0.000167084 0.000133528 3 17 -0.000000043 0.000167003 0.000133476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267004 RMS 0.000134472 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 2 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.6277658439 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(ROB+HF-LYP) = -958.453562973 A.U. after 8 cycles Convg = 0.2793D-08 -V/T = 2.0024 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60352-101.60336 -10.33674 -9.51790 -9.51772 Alpha occ. eigenvalues -- -7.28104 -7.28087 -7.27512 -7.27494 -7.27147 Alpha occ. eigenvalues -- -7.27129 -0.94345 -0.86841 -0.61974 -0.47968 Alpha occ. eigenvalues -- -0.42378 -0.42304 -0.36447 -0.34319 -0.27790 Alpha virt. eigenvalues -- -0.13887 -0.02596 0.01224 0.01389 0.05345 Alpha virt. eigenvalues -- 0.05914 0.06286 0.08886 0.08897 0.09331 Alpha virt. eigenvalues -- 0.10392 0.10708 0.12545 0.15162 0.18048 Alpha virt. eigenvalues -- 0.38756 0.40302 0.42188 0.43904 0.45330 Alpha virt. eigenvalues -- 0.45626 0.50453 0.51172 0.52429 0.66166 Alpha virt. eigenvalues -- 0.70330 0.78364 0.79450 0.81983 0.82799 Alpha virt. eigenvalues -- 0.83653 0.84307 0.85520 0.86795 0.92617 Alpha virt. eigenvalues -- 1.07859 1.12133 1.40359 1.44208 1.49973 Alpha virt. eigenvalues -- 1.73104 1.85929 2.19876 2.21623 2.22380 Alpha virt. eigenvalues -- 2.26459 2.32869 2.41032 2.64687 2.83636 Alpha virt. eigenvalues -- 3.02335 9.58343 9.68945 23.20158 25.74642 Alpha virt. eigenvalues -- 25.77322 25.78807 25.81373 26.07101 26.27687 Alpha virt. eigenvalues -- 215.56024 215.66978 Electronic spatial extent (au): = 334.5892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0049 Z= -1.1513 Tot= 1.1514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1893 YY= -29.7404 ZZ= -33.9117 XY= 0.0000 XZ= 0.0000 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0912 YY= 1.5400 ZZ= -2.6312 XY= 0.0000 XZ= 0.0000 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0545 ZZZ= -9.8303 XYY= 0.0000 XXY= -0.0174 XXZ= -1.2939 XZZ= 0.0000 YZZ= -0.0171 YYZ= -4.7237 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7926 YYYY= -323.2526 ZZZZ= -80.4246 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0030 ZZZX= 0.0000 ZZZY= 0.0074 XXYY= -61.9034 XXZZ= -17.6127 YYZZ= -66.2251 XXYZ= 0.0026 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.156277658439D+02 E-N=-2.506998099011D+03 KE= 9.561957804065D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: 20710 in NPA, 27181 in NBO ( 6291416 available) Computed number of electrons 20.00000000 does not match expected value of 40. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99991 2 C 1 S Val( 2S) 0.84866 3 C 1 S Ryd( 3S) 0.00823 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.23712 7 C 1 px Ryd( 3p) 0.00039 8 C 1 px Ryd( 5p) 0.00001 9 C 1 px Ryd( 4p) 0.00001 10 C 1 py Val( 2p) 0.36770 11 C 1 py Ryd( 3p) 0.00698 12 C 1 py Ryd( 5p) 0.00003 13 C 1 py Ryd( 4p) 0.00011 14 C 1 pz Val( 2p) 0.57966 15 C 1 pz Ryd( 3p) 0.00263 16 C 1 pz Ryd( 4p) 0.00020 17 C 1 pz Ryd( 5p) 0.00002 18 C 1 dxy Ryd( 3d) 0.00074 19 C 1 dxz Ryd( 3d) 0.00114 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00135 22 C 1 dz2 Ryd( 3d) 0.00222 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99982 25 Cl 2 S Val( 3S) 0.93067 26 Cl 2 S Ryd( 4S) 0.00250 27 Cl 2 S Ryd( 5S) 0.00030 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 0.99999 31 Cl 2 px Val( 3p) 0.87904 32 Cl 2 px Ryd( 4p) 0.00014 33 Cl 2 px Ryd( 5p) 0.00007 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99997 37 Cl 2 py Val( 3p) 0.76326 38 Cl 2 py Ryd( 4p) 0.00227 39 Cl 2 py Ryd( 5p) 0.00018 40 Cl 2 py Ryd( 6p) 0.00001 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99998 43 Cl 2 pz Val( 3p) 0.88468 44 Cl 2 pz Ryd( 4p) 0.00110 45 Cl 2 pz Ryd( 5p) 0.00013 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00085 49 Cl 2 dxz Ryd( 3d) 0.00029 50 Cl 2 dyz Ryd( 3d) 0.00281 51 Cl 2 dx2y2 Ryd( 3d) 0.00149 52 Cl 2 dz2 Ryd( 3d) 0.00092 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99982 55 Cl 3 S Val( 3S) 0.93053 56 Cl 3 S Ryd( 4S) 0.00251 57 Cl 3 S Ryd( 5S) 0.00030 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 0.99999 61 Cl 3 px Val( 3p) 0.87885 62 Cl 3 px Ryd( 4p) 0.00014 63 Cl 3 px Ryd( 5p) 0.00007 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99997 67 Cl 3 py Val( 3p) 0.76333 68 Cl 3 py Ryd( 4p) 0.00227 69 Cl 3 py Ryd( 5p) 0.00018 70 Cl 3 py Ryd( 6p) 0.00001 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99998 73 Cl 3 pz Val( 3p) 0.88457 74 Cl 3 pz Ryd( 4p) 0.00110 75 Cl 3 pz Ryd( 5p) 0.00013 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00086 79 Cl 3 dxz Ryd( 3d) 0.00029 80 Cl 3 dyz Ryd( 3d) 0.00281 81 Cl 3 dx2y2 Ryd( 3d) 0.00149 82 Cl 3 dz2 Ryd( 3d) 0.00092 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94058 0.99991 2.03315 0.02636 3.05942 Cl 2 8.52953 4.99976 3.45765 0.01307 8.47047 Cl 3 8.52989 4.99976 3.45727 0.01309 8.47011 ======================================================================= * Total * 20.00000 10.99942 8.94806 0.05252 20.00000 Natural Population -------------------------------------------------------- Core 10.99942 ( 49.9974% of 22) Valence 8.94806 (********% of -2) Natural Minimal Basis 19.94748 ( 99.7374% of 20) Natural Rydberg Basis 0.05252 ( 0.2626% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.85)2p( 1.18)3S( 0.01)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.93)3p( 2.53)3d( 0.01) Cl 3 [core]3S( 0.93)3p( 2.53)3d( 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 9.99960 10.00040 10 0 0 0 10 13 0.34 2(2) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 3(1) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 4(2) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 5(1) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 6(2) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 7(1) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 8(2) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 9(1) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 10(2) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 11(1) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 -------------------------------------------------------- Core 9.99960 ( 49.998% of 20) ================== ============================ Total Lewis 9.99960 ( 49.998% of 20) ----------------------------------------------------- Valence non-Lewis 9.97980 ( 49.899% of 20) Rydberg non-Lewis 0.02060 ( 0.103% of 20) ================== ============================ Total non-Lewis 10.00040 ( 50.002% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99991) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99982) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99997) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7. (1.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99982) CR*( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99997) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12. (0.99554) LP*( 1) C 1 s( 73.73%)p 0.36( 26.18%)d 0.00( 0.09%) 0.0000 0.8582 0.0292 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.5099 0.0407 0.0110 -0.0022 0.0000 0.0000 0.0000 -0.0061 -0.0293 13. (0.44342) LP*( 2) C 1 s( 27.27%)p 2.65( 72.36%)d 0.01( 0.37%) 0.0000 0.5103 -0.1108 -0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 -0.8506 -0.0016 0.0109 0.0021 0.0000 0.0000 0.0000 -0.0413 0.0447 14. (0.37219) LP*( 3) C 1 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0002 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9939 0.0848 0.0001 -0.0008 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0706 0.0000 0.0000 15. (0.23867) LP*( 4) C 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 0.0403 -0.0058 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0690 0.0000 0.0000 0.0000 16. (0.99756) LP*( 1)Cl 2 s( 78.45%)p 0.27( 21.53%)d 0.00( 0.02%) 0.0000 0.0000 0.8856 0.0139 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2006 -0.0131 0.0031 0.0023 0.0006 0.0000 -0.4182 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 0.0106 0.0072 -0.0033 17. (0.97877) LP*( 2)Cl 2 s( 4.66%)p20.44( 95.31%)d 0.01( 0.02%) 0.0000 0.0000 0.2158 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6200 0.0117 0.0032 0.0002 0.0003 0.0000 0.7539 0.0149 -0.0023 -0.0003 0.0001 0.0000 0.0000 -0.0037 0.0098 0.0117 18. (0.88007) LP*( 3)Cl 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0171 0.0000 0.0000 0.0000 19. (0.60886) LP*( 4)Cl 2 s( 17.04%)p 4.84( 82.46%)d 0.03( 0.50%) 0.0000 0.0000 0.4107 -0.0419 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7547 0.0395 0.0052 -0.0008 0.0002 0.0000 0.5029 -0.0209 -0.0028 0.0002 -0.0002 0.0000 0.0000 -0.0555 -0.0428 -0.0076 20. (0.99755) LP*( 1)Cl 3 s( 78.43%)p 0.27( 21.55%)d 0.00( 0.02%) 0.0000 0.0000 0.8855 0.0139 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2010 0.0131 -0.0031 -0.0023 -0.0006 0.0000 -0.4182 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 -0.0106 0.0073 -0.0034 21. (0.97869) LP*( 2)Cl 3 s( 4.65%)p20.49( 95.32%)d 0.01( 0.02%) 0.0000 0.0000 0.2155 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6202 -0.0117 -0.0032 -0.0002 -0.0003 0.0000 0.7538 0.0149 -0.0023 -0.0003 0.0001 0.0000 0.0000 0.0036 0.0098 0.0117 22. (0.87988) LP*( 3)Cl 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0274 0.0171 0.0000 0.0000 0.0000 23. (0.60878) LP*( 4)Cl 3 s( 17.08%)p 4.83( 82.43%)d 0.03( 0.50%) 0.0000 0.0000 0.4111 -0.0419 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7545 -0.0396 -0.0052 0.0008 -0.0002 0.0000 0.5030 -0.0210 -0.0028 0.0002 -0.0002 0.0000 0.0000 0.0556 -0.0428 -0.0076 24. (0.00450) RY*( 1) C 1 s( 0.00%)p 1.00( 96.84%)d 0.03( 3.16%) 0.0000 0.0002 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0959 -0.9763 0.0658 -0.0406 -0.0003 -0.0014 0.0003 0.0001 0.0000 0.0000 -0.1777 0.0005 0.0003 25. (0.00297) RY*( 2) C 1 s( 65.28%)p 0.18( 11.92%)d 0.35( 22.80%) 0.0000 0.0464 0.8063 -0.0179 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0001 0.0021 0.0000 0.0003 -0.0789 -0.3262 0.0809 0.0030 0.0000 0.0000 0.0005 0.3811 0.2877 26. (0.00104) RY*( 3) C 1 s( 1.93%)p33.54( 64.72%)d17.28( 33.35%) 0.0000 -0.0172 0.0011 0.1378 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0003 0.0001 -0.0040 0.7967 -0.0096 -0.1113 0.0000 0.0000 0.0004 0.3346 0.4707 27. (0.00074) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0010 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 28. (0.00037) RY*( 5) C 1 s( 0.00%)p 1.00( 31.02%)d 2.22( 68.98%) 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0445 0.1658 -0.1595 -0.5052 0.0000 0.0004 0.0003 -0.0003 0.0000 0.0000 -0.8306 0.0001 0.0005 29. (0.00004) RY*( 6) C 1 s( 63.23%)p 0.19( 12.00%)d 0.39( 24.77%) 30. (0.00001) RY*( 7) C 1 s( 0.59%)p99.99( 99.19%)d 0.36( 0.21%) 31. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 73.71%)d 0.36( 26.29%) 32. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 33. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*(11) C 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 35. (0.00000) RY*(12) C 1 s( 0.09%)p99.99( 99.67%)d 2.81( 0.25%) 36. (0.00000) RY*(13) C 1 s( 64.31%)p 0.07( 4.58%)d 0.48( 31.12%) 37. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 38. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 98.93%)d 0.01( 1.07%) 39. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*(17) C 1 s( 3.58%)p 2.62( 9.39%)d24.29( 87.03%) 41. (0.00318) RY*( 1)Cl 2 s( 30.92%)p 0.85( 26.43%)d 1.38( 42.65%) 0.0000 0.0000 0.0034 0.5407 -0.1300 0.0030 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 -0.3007 -0.1956 -0.0189 -0.0069 0.0000 0.0139 -0.3134 0.1893 -0.0269 -0.0113 0.0000 0.0000 -0.4249 0.1509 0.4724 42. (0.00162) RY*( 2)Cl 2 s( 18.58%)p 3.39( 63.02%)d 0.99( 18.40%) 0.0000 0.0000 0.0146 0.2289 0.3650 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0598 -0.6626 0.0899 -0.0180 0.0076 0.0000 0.0481 0.4202 -0.0023 0.0112 -0.0128 0.0000 0.0000 0.3475 0.2488 -0.0364 43. (0.00032) RY*( 3)Cl 2 s( 0.00%)p 1.00( 28.87%)d 2.46( 71.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0242 0.2926 -0.4488 -0.0307 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7810 -0.3185 0.0000 0.0000 0.0000 44. (0.00029) RY*( 4)Cl 2 s( 57.08%)p 0.13( 7.50%)d 0.62( 35.43%) 0.0000 0.0000 0.0027 0.7280 -0.1982 -0.0377 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.1747 0.0623 -0.0003 -0.0307 0.0000 0.0232 -0.0117 -0.1248 0.1515 0.0173 0.0000 0.0000 0.3195 -0.4170 -0.2799 45. (0.00000) RY*( 5)Cl 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 46. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 47. (0.00000) RY*( 7)Cl 2 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 48. (0.00000) RY*( 8)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 49. (0.00000) RY*( 9)Cl 2 s( 0.38%)p99.99( 95.42%)d11.20( 4.20%) 50. (0.00000) RY*(10)Cl 2 s( 0.02%)p99.99( 99.97%)d 0.52( 0.01%) 51. (0.00000) RY*(11)Cl 2 s( 0.07%)p99.99( 99.91%)d 0.33( 0.02%) 52. (0.00000) RY*(12)Cl 2 s( 40.02%)p 1.20( 47.98%)d 0.30( 12.01%) 53. (0.00001) RY*(13)Cl 2 s( 39.42%)p 1.20( 47.23%)d 0.34( 13.35%) 54. (0.00000) RY*(14)Cl 2 s( 1.46%)p63.42( 92.74%)d 3.96( 5.79%) 55. (0.00000) RY*(15)Cl 2 s( 1.43%)p67.99( 97.04%)d 1.07( 1.53%) 56. (0.00000) RY*(16)Cl 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 57. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 87.73%)d 0.14( 12.27%) 58. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 3.26%)d29.70( 96.74%) 59. (0.00000) RY*(19)Cl 2 s( 0.00%)p 1.00( 80.33%)d 0.24( 19.67%) 60. (0.00001) RY*(20)Cl 2 s( 8.33%)p 1.99( 16.55%)d 9.02( 75.12%) 61. (0.00000) RY*(21)Cl 2 s( 2.21%)p 3.14( 6.93%)d41.19( 90.86%) 62. (0.00319) RY*( 1)Cl 3 s( 30.84%)p 0.86( 26.46%)d 1.38( 42.71%) 0.0000 0.0000 0.0034 0.5398 -0.1302 0.0030 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.3007 0.1953 0.0191 0.0069 0.0000 0.0138 -0.3141 0.1893 -0.0268 -0.0113 0.0000 0.0000 0.4245 0.1516 0.4731 63. (0.00162) RY*( 2)Cl 3 s( 18.59%)p 3.39( 63.02%)d 0.99( 18.39%) 0.0000 0.0000 0.0147 0.2291 0.3650 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 0.6627 -0.0896 0.0181 -0.0076 0.0000 0.0482 0.4200 -0.0022 0.0114 -0.0128 0.0000 0.0000 -0.3474 0.2488 -0.0363 64. (0.00032) RY*( 3)Cl 3 s( 0.00%)p 1.00( 28.87%)d 2.46( 71.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.2932 0.4485 0.0306 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7808 0.3187 0.0000 0.0000 0.0000 65. (0.00029) RY*( 4)Cl 3 s( 57.17%)p 0.13( 7.49%)d 0.62( 35.34%) 0.0000 0.0000 0.0027 0.7285 -0.1987 -0.0377 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 -0.1747 -0.0622 -0.0001 0.0307 0.0000 0.0233 -0.0122 -0.1250 0.1513 0.0173 0.0000 0.0000 -0.3196 -0.4163 -0.2791 66. (0.00000) RY*( 5)Cl 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 67. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 68. (0.00000) RY*( 7)Cl 3 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 69. (0.00000) RY*( 8)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 70. (0.00000) RY*( 9)Cl 3 s( 0.37%)p99.99( 95.44%)d11.28( 4.19%) 71. (0.00000) RY*(10)Cl 3 s( 0.02%)p99.99( 99.97%)d 0.56( 0.01%) 72. (0.00000) RY*(11)Cl 3 s( 0.07%)p99.99( 99.91%)d 0.33( 0.02%) 73. (0.00000) RY*(12)Cl 3 s( 39.93%)p 1.20( 47.99%)d 0.30( 12.08%) 74. (0.00001) RY*(13)Cl 3 s( 39.50%)p 1.19( 47.15%)d 0.34( 13.36%) 75. (0.00000) RY*(14)Cl 3 s( 1.47%)p63.15( 92.75%)d 3.94( 5.78%) 76. (0.00000) RY*(15)Cl 3 s( 1.42%)p68.20( 97.05%)d 1.07( 1.53%) 77. (0.00000) RY*(16)Cl 3 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 78. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 87.68%)d 0.14( 12.32%) 79. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 3.26%)d29.65( 96.74%) 80. (0.00000) RY*(19)Cl 3 s( 0.00%)p 1.00( 80.36%)d 0.24( 19.64%) 81. (0.00001) RY*(20)Cl 3 s( 8.31%)p 1.99( 16.55%)d 9.05( 75.15%) 82. (0.00000) RY*(21)Cl 3 s( 2.22%)p 3.13( 6.96%)d40.89( 90.82%) 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 ======================================================================================== 12. LP*( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 13. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 14. LP*( 3) C 1 -- -- 90.0 270.0 -- -- -- -- 15. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 17. LP*( 2)Cl 2 -- -- 39.7 90.0 -- -- -- -- 18. LP*( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 19. LP*( 4)Cl 2 -- -- 56.0 270.0 -- -- -- -- 21. LP*( 2)Cl 3 -- -- 39.7 270.0 -- -- -- -- 22. LP*( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 23. LP*( 4)Cl 3 -- -- 56.0 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99991 12. LP*( 1) C 1 0.99554 13. LP*( 2) C 1 0.44342 14. LP*( 3) C 1 0.37219 15. LP*( 4) C 1 0.23867 24. RY*( 1) C 1 0.00450 25. RY*( 2) C 1 0.00297 26. RY*( 3) C 1 0.00104 27. RY*( 4) C 1 0.00074 28. RY*( 5) C 1 0.00037 29. RY*( 6) C 1 0.00004 30. RY*( 7) C 1 0.00001 31. RY*( 8) C 1 0.00002 32. RY*( 9) C 1 0.00000 33. RY*( 10) C 1 0.00000 34. RY*( 11) C 1 0.00000 35. RY*( 12) C 1 0.00000 36. RY*( 13) C 1 0.00000 37. RY*( 14) C 1 0.00000 38. RY*( 15) C 1 0.00000 39. RY*( 16) C 1 0.00000 40. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 0.99991 ( 32.6829%) Valence non-Lewis 2.04981 ( 67.0001%) Rydberg non-Lewis 0.00970 ( 0.3169%) ------------------------------- Total unit 1 3.05942 (100.0000%) Charge unit 1 2.94058 Molecular unit 2 (Cl) 2. CR ( 1)Cl 2 1.00000 3. CR ( 2)Cl 2 0.99982 4. CR ( 3)Cl 2 0.99999 5. CR ( 4)Cl 2 0.99997 6. CR ( 5)Cl 2 0.99998 16. LP*( 1)Cl 2 0.99756 17. LP*( 2)Cl 2 0.97877 18. LP*( 3)Cl 2 0.88007 19. LP*( 4)Cl 2 0.60886 41. RY*( 1)Cl 2 0.00318 42. RY*( 2)Cl 2 0.00162 43. RY*( 3)Cl 2 0.00032 44. RY*( 4)Cl 2 0.00029 45. RY*( 5)Cl 2 0.00000 46. RY*( 6)Cl 2 0.00000 47. RY*( 7)Cl 2 0.00000 48. RY*( 8)Cl 2 0.00000 49. RY*( 9)Cl 2 0.00000 50. RY*( 10)Cl 2 0.00000 51. RY*( 11)Cl 2 0.00000 52. RY*( 12)Cl 2 0.00000 53. RY*( 13)Cl 2 0.00001 54. RY*( 14)Cl 2 0.00000 55. RY*( 15)Cl 2 0.00000 56. RY*( 16)Cl 2 0.00000 57. RY*( 17)Cl 2 0.00000 58. RY*( 18)Cl 2 0.00000 59. RY*( 19)Cl 2 0.00000 60. RY*( 20)Cl 2 0.00001 61. RY*( 21)Cl 2 0.00000 ------------------------------- Total Lewis 4.99976 ( 59.0257%) Valence non-Lewis 3.46526 ( 40.9099%) Rydberg non-Lewis 0.00545 ( 0.0643%) ------------------------------- Total unit 2 8.47047 (100.0000%) Charge unit 2 8.52953 Molecular unit 3 (Cl) 7. CR ( 1)Cl 3 1.00000 8. CR*( 2)Cl 3 0.99982 9. CR ( 3)Cl 3 0.99999 10. CR ( 4)Cl 3 0.99997 11. CR ( 5)Cl 3 0.99998 20. LP*( 1)Cl 3 0.99755 21. LP*( 2)Cl 3 0.97869 22. LP*( 3)Cl 3 0.87988 23. LP*( 4)Cl 3 0.60878 62. RY*( 1)Cl 3 0.00319 63. RY*( 2)Cl 3 0.00162 64. RY*( 3)Cl 3 0.00032 65. RY*( 4)Cl 3 0.00029 66. RY*( 5)Cl 3 0.00000 67. RY*( 6)Cl 3 0.00000 68. RY*( 7)Cl 3 0.00000 69. RY*( 8)Cl 3 0.00000 70. RY*( 9)Cl 3 0.00000 71. RY*( 10)Cl 3 0.00000 72. RY*( 11)Cl 3 0.00000 73. RY*( 12)Cl 3 0.00000 74. RY*( 13)Cl 3 0.00001 75. RY*( 14)Cl 3 0.00000 76. RY*( 15)Cl 3 0.00000 77. RY*( 16)Cl 3 0.00000 78. RY*( 17)Cl 3 0.00000 79. RY*( 18)Cl 3 0.00000 80. RY*( 19)Cl 3 0.00000 81. RY*( 20)Cl 3 0.00001 82. RY*( 21)Cl 3 0.00000 ------------------------------- Total Lewis 3.99994 ( 47.2241%) Valence non-Lewis 4.46472 ( 52.7115%) Rydberg non-Lewis 0.00546 ( 0.0644%) ------------------------------- Total unit 3 8.47011 (100.0000%) Charge unit 3 8.52989 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000172120 -0.000374984 2 17 0.000000000 -0.000432998 0.000248046 3 17 0.000000000 0.000260878 0.000126938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432998 RMS 0.000236508 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 2 IXYZ=2 IStep= 1. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.6945537218 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(ROB+HF-LYP) = -958.453563603 A.U. after 8 cycles Convg = 0.2798D-08 -V/T = 2.0024 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60352-101.60335 -10.33652 -9.51792 -9.51774 Alpha occ. eigenvalues -- -7.28106 -7.28088 -7.27514 -7.27496 -7.27148 Alpha occ. eigenvalues -- -7.27131 -0.94375 -0.86849 -0.61973 -0.47977 Alpha occ. eigenvalues -- -0.42395 -0.42318 -0.36449 -0.34313 -0.27779 Alpha virt. eigenvalues -- -0.13874 -0.02567 0.01237 0.01388 0.05343 Alpha virt. eigenvalues -- 0.05914 0.06297 0.08886 0.08895 0.09337 Alpha virt. eigenvalues -- 0.10401 0.10708 0.12548 0.15169 0.18048 Alpha virt. eigenvalues -- 0.38749 0.40313 0.42183 0.43910 0.45322 Alpha virt. eigenvalues -- 0.45621 0.50454 0.51172 0.52440 0.66156 Alpha virt. eigenvalues -- 0.70316 0.78338 0.79430 0.81981 0.82804 Alpha virt. eigenvalues -- 0.83648 0.84302 0.85535 0.86824 0.92635 Alpha virt. eigenvalues -- 1.07888 1.12175 1.40409 1.44254 1.50050 Alpha virt. eigenvalues -- 1.73138 1.86012 2.19881 2.21636 2.22380 Alpha virt. eigenvalues -- 2.26462 2.32891 2.41034 2.64705 2.83682 Alpha virt. eigenvalues -- 3.02408 9.58353 9.68984 23.20204 25.74651 Alpha virt. eigenvalues -- 25.77328 25.78862 25.81368 26.07142 26.27608 Alpha virt. eigenvalues -- 215.56035 215.67023 Electronic spatial extent (au): = 334.2409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0049 Z= -1.1548 Tot= 1.1548 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1863 YY= -29.7376 ZZ= -33.9143 XY= 0.0000 XZ= 0.0000 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0931 YY= 1.5418 ZZ= -2.6349 XY= 0.0000 XZ= 0.0000 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0545 ZZZ= -9.8415 XYY= 0.0000 XXY= 0.0174 XXZ= -1.2953 XZZ= 0.0000 YZZ= 0.0171 YYZ= -4.7245 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7869 YYYY= -322.8518 ZZZZ= -80.4470 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0030 ZZZX= 0.0000 ZZZY= -0.0074 XXYY= -61.8265 XXZZ= -17.6138 YYZZ= -66.1471 XXYZ= -0.0026 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.156945537218D+02 E-N=-2.507132711002D+03 KE= 9.561982392508D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: 20710 in NPA, 27181 in NBO ( 6291416 available) Computed number of electrons 20.00000000 does not match expected value of 40. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99991 2 C 1 S Val( 2S) 0.84831 3 C 1 S Ryd( 3S) 0.00825 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.23730 7 C 1 px Ryd( 3p) 0.00039 8 C 1 px Ryd( 5p) 0.00001 9 C 1 px Ryd( 4p) 0.00001 10 C 1 py Val( 2p) 0.36778 11 C 1 py Ryd( 3p) 0.00698 12 C 1 py Ryd( 5p) 0.00003 13 C 1 py Ryd( 4p) 0.00011 14 C 1 pz Val( 2p) 0.58009 15 C 1 pz Ryd( 3p) 0.00264 16 C 1 pz Ryd( 4p) 0.00020 17 C 1 pz Ryd( 5p) 0.00002 18 C 1 dxy Ryd( 3d) 0.00074 19 C 1 dxz Ryd( 3d) 0.00114 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00135 22 C 1 dz2 Ryd( 3d) 0.00223 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99982 25 Cl 2 S Val( 3S) 0.93039 26 Cl 2 S Ryd( 4S) 0.00252 27 Cl 2 S Ryd( 5S) 0.00030 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 0.99999 31 Cl 2 px Val( 3p) 0.87876 32 Cl 2 px Ryd( 4p) 0.00014 33 Cl 2 px Ryd( 5p) 0.00007 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99997 37 Cl 2 py Val( 3p) 0.76350 38 Cl 2 py Ryd( 4p) 0.00227 39 Cl 2 py Ryd( 5p) 0.00018 40 Cl 2 py Ryd( 6p) 0.00001 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99998 43 Cl 2 pz Val( 3p) 0.88439 44 Cl 2 pz Ryd( 4p) 0.00110 45 Cl 2 pz Ryd( 5p) 0.00013 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00086 49 Cl 2 dxz Ryd( 3d) 0.00029 50 Cl 2 dyz Ryd( 3d) 0.00282 51 Cl 2 dx2y2 Ryd( 3d) 0.00149 52 Cl 2 dz2 Ryd( 3d) 0.00092 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99982 55 Cl 3 S Val( 3S) 0.93053 56 Cl 3 S Ryd( 4S) 0.00251 57 Cl 3 S Ryd( 5S) 0.00030 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 0.99999 61 Cl 3 px Val( 3p) 0.87895 62 Cl 3 px Ryd( 4p) 0.00014 63 Cl 3 px Ryd( 5p) 0.00007 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99997 67 Cl 3 py Val( 3p) 0.76344 68 Cl 3 py Ryd( 4p) 0.00227 69 Cl 3 py Ryd( 5p) 0.00018 70 Cl 3 py Ryd( 6p) 0.00001 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99998 73 Cl 3 pz Val( 3p) 0.88450 74 Cl 3 pz Ryd( 4p) 0.00110 75 Cl 3 pz Ryd( 5p) 0.00013 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00086 79 Cl 3 dxz Ryd( 3d) 0.00029 80 Cl 3 dyz Ryd( 3d) 0.00282 81 Cl 3 dx2y2 Ryd( 3d) 0.00149 82 Cl 3 dz2 Ryd( 3d) 0.00092 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94020 0.99991 2.03348 0.02641 3.05980 Cl 2 8.53008 4.99976 3.45704 0.01312 8.46992 Cl 3 8.52972 4.99976 3.45742 0.01310 8.47028 ======================================================================= * Total * 20.00000 10.99942 8.94794 0.05264 20.00000 Natural Population -------------------------------------------------------- Core 10.99942 ( 49.9974% of 22) Valence 8.94794 (********% of -2) Natural Minimal Basis 19.94736 ( 99.7368% of 20) Natural Rydberg Basis 0.05264 ( 0.2632% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.85)2p( 1.19)3S( 0.01)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.93)3p( 2.53)3d( 0.01) Cl 3 [core]3S( 0.93)3p( 2.53)3d( 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 9.99960 10.00040 10 0 0 0 10 13 0.34 2(2) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 3(1) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 4(2) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 5(1) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 6(2) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 7(1) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 8(2) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 9(1) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 10(2) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 11(1) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 -------------------------------------------------------- Core 9.99960 ( 49.998% of 20) ================== ============================ Total Lewis 9.99960 ( 49.998% of 20) ----------------------------------------------------- Valence non-Lewis 9.97975 ( 49.899% of 20) Rydberg non-Lewis 0.02065 ( 0.103% of 20) ================== ============================ Total non-Lewis 10.00040 ( 50.002% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99991) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99982) CR*( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99997) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7. (1.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99982) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99997) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12. (0.99552) LP*( 1) C 1 s( 73.66%)p 0.36( 26.25%)d 0.00( 0.09%) 0.0000 0.8578 0.0293 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.5106 0.0408 0.0110 -0.0022 0.0000 0.0000 0.0000 -0.0062 -0.0294 13. (0.44354) LP*( 2) C 1 s( 27.34%)p 2.64( 72.29%)d 0.01( 0.37%) 0.0000 0.5110 -0.1109 -0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 0.0000 0.0000 -0.8502 -0.0016 0.0109 0.0021 0.0000 0.0000 0.0000 -0.0413 0.0448 14. (0.37228) LP*( 3) C 1 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0002 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9939 -0.0849 -0.0001 0.0008 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0706 0.0000 0.0000 15. (0.23884) LP*( 4) C 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 0.0403 -0.0058 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0691 0.0000 0.0000 0.0000 16. (0.99755) LP*( 1)Cl 2 s( 78.41%)p 0.28( 21.57%)d 0.00( 0.02%) 0.0000 0.0000 0.8854 0.0140 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2010 -0.0132 0.0031 0.0023 0.0006 0.0000 -0.4185 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 0.0106 0.0073 -0.0034 17. (0.97871) LP*( 2)Cl 2 s( 4.65%)p20.51( 95.33%)d 0.01( 0.02%) 0.0000 0.0000 0.2154 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6208 0.0117 0.0032 0.0002 0.0003 0.0000 0.7533 0.0150 -0.0023 -0.0003 0.0001 0.0000 0.0000 -0.0036 0.0098 0.0117 18. (0.87979) LP*( 3)Cl 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0274 0.0172 0.0000 0.0000 0.0000 19. (0.60864) LP*( 4)Cl 2 s( 17.10%)p 4.82( 82.40%)d 0.03( 0.50%) 0.0000 0.0000 0.4114 -0.0420 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7540 0.0396 0.0052 -0.0008 0.0002 0.0000 0.5034 -0.0210 -0.0028 0.0002 -0.0002 0.0000 0.0000 -0.0557 -0.0428 -0.0076 20. (0.99755) LP*( 1)Cl 3 s( 78.43%)p 0.27( 21.56%)d 0.00( 0.02%) 0.0000 0.0000 0.8855 0.0139 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2006 0.0131 -0.0031 -0.0023 -0.0006 0.0000 -0.4185 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 -0.0106 0.0073 -0.0034 21. (0.97880) LP*( 2)Cl 3 s( 4.66%)p20.45( 95.32%)d 0.01( 0.02%) 0.0000 0.0000 0.2157 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6206 -0.0117 -0.0032 -0.0002 -0.0003 0.0000 0.7534 0.0149 -0.0023 -0.0003 0.0001 0.0000 0.0000 0.0036 0.0098 0.0117 22. (0.87998) LP*( 3)Cl 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0274 0.0171 0.0000 0.0000 0.0000 23. (0.60872) LP*( 4)Cl 3 s( 17.07%)p 4.83( 82.43%)d 0.03( 0.50%) 0.0000 0.0000 0.4110 -0.0419 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7543 -0.0396 -0.0052 0.0008 -0.0002 0.0000 0.5033 -0.0210 -0.0028 0.0002 -0.0002 0.0000 0.0000 0.0556 -0.0428 -0.0076 24. (0.00450) RY*( 1) C 1 s( 0.00%)p 1.00( 96.83%)d 0.03( 3.17%) 0.0000 0.0002 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0960 0.9763 -0.0659 0.0409 -0.0003 -0.0014 0.0003 0.0001 0.0000 0.0000 0.1779 0.0005 0.0003 25. (0.00298) RY*( 2) C 1 s( 65.33%)p 0.18( 11.87%)d 0.35( 22.80%) 0.0000 0.0465 0.8066 -0.0182 -0.0125 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0021 0.0000 -0.0003 -0.0789 -0.3254 0.0810 0.0033 0.0000 0.0000 -0.0005 0.3812 0.2876 26. (0.00105) RY*( 3) C 1 s( 1.91%)p33.87( 64.73%)d17.46( 33.36%) 0.0000 -0.0172 0.0005 0.1371 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0003 -0.0001 -0.0039 0.7967 -0.0093 -0.1111 0.0000 0.0000 -0.0004 0.3343 0.4711 27. (0.00074) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0010 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 28. (0.00037) RY*( 5) C 1 s( 0.00%)p 1.00( 31.13%)d 2.21( 68.87%) 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0444 -0.1661 0.1590 0.5064 0.0000 0.0004 0.0003 -0.0003 0.0000 0.0000 0.8299 0.0001 0.0005 29. (0.00004) RY*( 6) C 1 s( 63.20%)p 0.19( 11.99%)d 0.39( 24.82%) 30. (0.00001) RY*( 7) C 1 s( 0.60%)p99.99( 99.19%)d 0.36( 0.21%) 31. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 73.61%)d 0.36( 26.39%) 32. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 33. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*(11) C 1 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 35. (0.00000) RY*(12) C 1 s( 0.09%)p99.99( 99.67%)d 2.81( 0.24%) 36. (0.00000) RY*(13) C 1 s( 64.32%)p 0.07( 4.58%)d 0.48( 31.10%) 37. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 38. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 98.93%)d 0.01( 1.07%) 39. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*(17) C 1 s( 3.58%)p 2.64( 9.43%)d24.33( 86.99%) 41. (0.00320) RY*( 1)Cl 2 s( 30.84%)p 0.86( 26.51%)d 1.38( 42.65%) 0.0000 0.0000 0.0035 0.5399 -0.1298 0.0029 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.3023 -0.1950 -0.0193 -0.0070 0.0000 0.0140 -0.3135 0.1893 -0.0268 -0.0113 0.0000 0.0000 -0.4229 0.1530 0.4735 42. (0.00162) RY*( 2)Cl 2 s( 18.59%)p 3.39( 62.99%)d 0.99( 18.42%) 0.0000 0.0000 0.0147 0.2284 0.3654 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 -0.6617 0.0904 -0.0182 0.0076 0.0000 0.0483 0.4210 -0.0026 0.0117 -0.0128 0.0000 0.0000 0.3481 0.2481 -0.0379 43. (0.00033) RY*( 3)Cl 2 s( 0.00%)p 1.00( 28.86%)d 2.47( 71.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0243 0.2940 -0.4478 -0.0306 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7810 -0.3186 0.0000 0.0000 0.0000 44. (0.00029) RY*( 4)Cl 2 s( 57.21%)p 0.13( 7.50%)d 0.62( 35.30%) 0.0000 0.0000 0.0028 0.7287 -0.1990 -0.0375 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 0.1755 0.0618 0.0009 -0.0305 0.0000 0.0233 -0.0117 -0.1246 0.1512 0.0173 0.0000 0.0000 0.3192 -0.4167 -0.2784 45. (0.00000) RY*( 5)Cl 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 46. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 47. (0.00000) RY*( 7)Cl 2 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 48. (0.00000) RY*( 8)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 49. (0.00000) RY*( 9)Cl 2 s( 0.37%)p99.99( 95.44%)d11.20( 4.18%) 50. (0.00000) RY*(10)Cl 2 s( 0.02%)p99.99( 99.96%)d 0.65( 0.01%) 51. (0.00000) RY*(11)Cl 2 s( 0.07%)p99.99( 99.91%)d 0.32( 0.02%) 52. (0.00000) RY*(12)Cl 2 s( 39.90%)p 1.20( 47.96%)d 0.30( 12.14%) 53. (0.00001) RY*(13)Cl 2 s( 39.48%)p 1.19( 47.08%)d 0.34( 13.44%) 54. (0.00000) RY*(14)Cl 2 s( 1.47%)p63.19( 92.76%)d 3.93( 5.77%) 55. (0.00000) RY*(15)Cl 2 s( 1.42%)p68.36( 97.06%)d 1.07( 1.52%) 56. (0.00000) RY*(16)Cl 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 57. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 87.63%)d 0.14( 12.37%) 58. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 3.26%)d29.68( 96.74%) 59. (0.00000) RY*(19)Cl 2 s( 0.00%)p 1.00( 80.43%)d 0.24( 19.57%) 60. (0.00001) RY*(20)Cl 2 s( 8.30%)p 2.00( 16.58%)d 9.05( 75.13%) 61. (0.00000) RY*(21)Cl 2 s( 2.23%)p 3.13( 6.97%)d40.69( 90.79%) 62. (0.00319) RY*( 1)Cl 3 s( 30.93%)p 0.86( 26.48%)d 1.38( 42.59%) 0.0000 0.0000 0.0035 0.5408 -0.1296 0.0029 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 0.3024 0.1953 0.0191 0.0069 0.0000 0.0140 -0.3128 0.1893 -0.0268 -0.0113 0.0000 0.0000 0.4233 0.1523 0.4728 63. (0.00163) RY*( 2)Cl 3 s( 18.58%)p 3.39( 62.99%)d 0.99( 18.43%) 0.0000 0.0000 0.0147 0.2282 0.3654 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 0.6616 -0.0907 0.0181 -0.0076 0.0000 0.0482 0.4211 -0.0026 0.0115 -0.0128 0.0000 0.0000 -0.3483 0.2481 -0.0379 64. (0.00032) RY*( 3)Cl 3 s( 0.00%)p 1.00( 28.85%)d 2.47( 71.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.2934 0.4481 0.0307 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7811 0.3184 0.0000 0.0000 0.0000 65. (0.00029) RY*( 4)Cl 3 s( 57.12%)p 0.13( 7.50%)d 0.62( 35.39%) 0.0000 0.0000 0.0027 0.7282 -0.1985 -0.0376 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 -0.1755 -0.0618 -0.0005 0.0305 0.0000 0.0232 -0.0112 -0.1244 0.1514 0.0173 0.0000 0.0000 -0.3191 -0.4173 -0.2792 66. (0.00000) RY*( 5)Cl 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 67. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 68. (0.00000) RY*( 7)Cl 3 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 69. (0.00000) RY*( 8)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 70. (0.00000) RY*( 9)Cl 3 s( 0.38%)p99.99( 95.43%)d11.12( 4.20%) 71. (0.00000) RY*(10)Cl 3 s( 0.02%)p99.99( 99.97%)d 0.60( 0.01%) 72. (0.00000) RY*(11)Cl 3 s( 0.07%)p99.99( 99.91%)d 0.33( 0.02%) 73. (0.00000) RY*(12)Cl 3 s( 39.98%)p 1.20( 47.95%)d 0.30( 12.06%) 74. (0.00001) RY*(13)Cl 3 s( 39.41%)p 1.20( 47.16%)d 0.34( 13.43%) 75. (0.00000) RY*(14)Cl 3 s( 1.46%)p63.46( 92.76%)d 3.95( 5.78%) 76. (0.00000) RY*(15)Cl 3 s( 1.42%)p68.15( 97.05%)d 1.07( 1.53%) 77. (0.00000) RY*(16)Cl 3 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 78. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 87.67%)d 0.14( 12.33%) 79. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 3.25%)d29.74( 96.75%) 80. (0.00000) RY*(19)Cl 3 s( 0.00%)p 1.00( 80.40%)d 0.24( 19.60%) 81. (0.00001) RY*(20)Cl 3 s( 8.32%)p 1.99( 16.58%)d 9.03( 75.10%) 82. (0.00000) RY*(21)Cl 3 s( 2.22%)p 3.14( 6.95%)d40.99( 90.84%) 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 ======================================================================================== 12. LP*( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 13. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 14. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- 15. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 17. LP*( 2)Cl 2 -- -- 39.7 90.0 -- -- -- -- 18. LP*( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 19. LP*( 4)Cl 2 -- -- 56.0 270.0 -- -- -- -- 21. LP*( 2)Cl 3 -- -- 39.7 270.0 -- -- -- -- 22. LP*( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 23. LP*( 4)Cl 3 -- -- 56.0 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99991 12. LP*( 1) C 1 0.99552 13. LP*( 2) C 1 0.44354 14. LP*( 3) C 1 0.37228 15. LP*( 4) C 1 0.23884 24. RY*( 1) C 1 0.00450 25. RY*( 2) C 1 0.00298 26. RY*( 3) C 1 0.00105 27. RY*( 4) C 1 0.00074 28. RY*( 5) C 1 0.00037 29. RY*( 6) C 1 0.00004 30. RY*( 7) C 1 0.00001 31. RY*( 8) C 1 0.00002 32. RY*( 9) C 1 0.00000 33. RY*( 10) C 1 0.00000 34. RY*( 11) C 1 0.00000 35. RY*( 12) C 1 0.00000 36. RY*( 13) C 1 0.00000 37. RY*( 14) C 1 0.00000 38. RY*( 15) C 1 0.00000 39. RY*( 16) C 1 0.00000 40. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 0.99991 ( 32.6788%) Valence non-Lewis 2.05019 ( 67.0040%) Rydberg non-Lewis 0.00971 ( 0.3172%) ------------------------------- Total unit 1 3.05980 (100.0000%) Charge unit 1 2.94020 Molecular unit 2 (Cl) 2. CR ( 1)Cl 2 1.00000 3. CR*( 2)Cl 2 0.99982 4. CR ( 3)Cl 2 0.99999 5. CR ( 4)Cl 2 0.99997 6. CR ( 5)Cl 2 0.99998 16. LP*( 1)Cl 2 0.99755 17. LP*( 2)Cl 2 0.97871 18. LP*( 3)Cl 2 0.87979 19. LP*( 4)Cl 2 0.60864 41. RY*( 1)Cl 2 0.00320 42. RY*( 2)Cl 2 0.00162 43. RY*( 3)Cl 2 0.00033 44. RY*( 4)Cl 2 0.00029 45. RY*( 5)Cl 2 0.00000 46. RY*( 6)Cl 2 0.00000 47. RY*( 7)Cl 2 0.00000 48. RY*( 8)Cl 2 0.00000 49. RY*( 9)Cl 2 0.00000 50. RY*( 10)Cl 2 0.00000 51. RY*( 11)Cl 2 0.00000 52. RY*( 12)Cl 2 0.00000 53. RY*( 13)Cl 2 0.00001 54. RY*( 14)Cl 2 0.00000 55. RY*( 15)Cl 2 0.00000 56. RY*( 16)Cl 2 0.00000 57. RY*( 17)Cl 2 0.00000 58. RY*( 18)Cl 2 0.00000 59. RY*( 19)Cl 2 0.00000 60. RY*( 20)Cl 2 0.00001 61. RY*( 21)Cl 2 0.00000 ------------------------------- Total Lewis 3.99994 ( 47.2252%) Valence non-Lewis 4.46451 ( 52.7102%) Rydberg non-Lewis 0.00547 ( 0.0646%) ------------------------------- Total unit 2 8.46992 (100.0000%) Charge unit 2 8.53008 Molecular unit 3 (Cl) 7. CR ( 1)Cl 3 1.00000 8. CR ( 2)Cl 3 0.99982 9. CR ( 3)Cl 3 0.99999 10. CR ( 4)Cl 3 0.99997 11. CR ( 5)Cl 3 0.99998 20. LP*( 1)Cl 3 0.99755 21. LP*( 2)Cl 3 0.97880 22. LP*( 3)Cl 3 0.87998 23. LP*( 4)Cl 3 0.60872 62. RY*( 1)Cl 3 0.00319 63. RY*( 2)Cl 3 0.00163 64. RY*( 3)Cl 3 0.00032 65. RY*( 4)Cl 3 0.00029 66. RY*( 5)Cl 3 0.00000 67. RY*( 6)Cl 3 0.00000 68. RY*( 7)Cl 3 0.00000 69. RY*( 8)Cl 3 0.00000 70. RY*( 9)Cl 3 0.00000 71. RY*( 10)Cl 3 0.00000 72. RY*( 11)Cl 3 0.00000 73. RY*( 12)Cl 3 0.00000 74. RY*( 13)Cl 3 0.00001 75. RY*( 14)Cl 3 0.00000 76. RY*( 15)Cl 3 0.00000 77. RY*( 16)Cl 3 0.00000 78. RY*( 17)Cl 3 0.00000 79. RY*( 18)Cl 3 0.00000 80. RY*( 19)Cl 3 0.00000 81. RY*( 20)Cl 3 0.00001 82. RY*( 21)Cl 3 0.00000 ------------------------------- Total Lewis 4.99976 ( 59.0271%) Valence non-Lewis 3.46505 ( 40.9084%) Rydberg non-Lewis 0.00547 ( 0.0646%) ------------------------------- Total unit 3 8.47028 (100.0000%) Charge unit 3 8.52972 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000173087 -0.000158271 2 17 0.000000000 0.000100207 0.000018164 3 17 0.000000000 0.000072879 0.000140107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173087 RMS 0.000100178 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 2 IXYZ=2 IStep= 2. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.6713840011 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(ROB+HF-LYP) = -958.453563671 A.U. after 7 cycles Convg = 0.9762D-08 -V/T = 2.0024 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60351-101.60339 -10.33654 -9.51790 -9.51778 Alpha occ. eigenvalues -- -7.28104 -7.28092 -7.27512 -7.27499 -7.27146 Alpha occ. eigenvalues -- -7.27134 -0.94367 -0.86850 -0.61973 -0.47978 Alpha occ. eigenvalues -- -0.42391 -0.42313 -0.36450 -0.34319 -0.27774 Alpha virt. eigenvalues -- -0.13875 -0.02575 0.01237 0.01388 0.05344 Alpha virt. eigenvalues -- 0.05914 0.06296 0.08885 0.08896 0.09339 Alpha virt. eigenvalues -- 0.10398 0.10709 0.12546 0.15166 0.18050 Alpha virt. eigenvalues -- 0.38754 0.40306 0.42184 0.43906 0.45325 Alpha virt. eigenvalues -- 0.45622 0.50452 0.51174 0.52439 0.66157 Alpha virt. eigenvalues -- 0.70314 0.78350 0.79437 0.81979 0.82800 Alpha virt. eigenvalues -- 0.83651 0.84306 0.85537 0.86819 0.92626 Alpha virt. eigenvalues -- 1.07887 1.12168 1.40393 1.44254 1.50025 Alpha virt. eigenvalues -- 1.73152 1.85988 2.19877 2.21630 2.22381 Alpha virt. eigenvalues -- 2.26462 2.32878 2.41045 2.64704 2.83663 Alpha virt. eigenvalues -- 3.02408 9.58356 9.68976 23.20196 25.74647 Alpha virt. eigenvalues -- 25.77328 25.78832 25.81370 26.07107 26.27649 Alpha virt. eigenvalues -- 215.56039 215.67012 Electronic spatial extent (au): = 334.3955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0038 Z= -1.1545 Tot= 1.1545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1868 YY= -29.7348 ZZ= -33.9164 XY= 0.0000 XZ= 0.0000 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0925 YY= 1.5445 ZZ= -2.6370 XY= 0.0000 XZ= 0.0000 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0166 ZZZ= -9.8787 XYY= 0.0000 XXY= 0.0037 XXZ= -1.3076 XZZ= 0.0000 YZZ= 0.0020 YYZ= -4.7342 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7884 YYYY= -323.0200 ZZZZ= -80.4298 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0500 ZZZX= 0.0000 ZZZY= -0.0496 XXYY= -61.8614 XXZZ= -17.6111 YYZZ= -66.1874 XXYZ= -0.0177 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.156713840011D+02 E-N=-2.507085839971D+03 KE= 9.561976401839D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: 20710 in NPA, 27181 in NBO ( 6291416 available) Computed number of electrons 20.00000000 does not match expected value of 40. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99991 2 C 1 S Val( 2S) 0.84833 3 C 1 S Ryd( 3S) 0.00825 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.23728 7 C 1 px Ryd( 3p) 0.00039 8 C 1 px Ryd( 5p) 0.00001 9 C 1 px Ryd( 4p) 0.00001 10 C 1 py Val( 2p) 0.36779 11 C 1 py Ryd( 3p) 0.00699 12 C 1 py Ryd( 5p) 0.00003 13 C 1 py Ryd( 4p) 0.00011 14 C 1 pz Val( 2p) 0.58008 15 C 1 pz Ryd( 3p) 0.00264 16 C 1 pz Ryd( 4p) 0.00020 17 C 1 pz Ryd( 5p) 0.00002 18 C 1 dxy Ryd( 3d) 0.00074 19 C 1 dxz Ryd( 3d) 0.00114 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00135 22 C 1 dz2 Ryd( 3d) 0.00223 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99982 25 Cl 2 S Val( 3S) 0.93043 26 Cl 2 S Ryd( 4S) 0.00251 27 Cl 2 S Ryd( 5S) 0.00030 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 0.99999 31 Cl 2 px Val( 3p) 0.87880 32 Cl 2 px Ryd( 4p) 0.00014 33 Cl 2 px Ryd( 5p) 0.00007 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99997 37 Cl 2 py Val( 3p) 0.76321 38 Cl 2 py Ryd( 4p) 0.00227 39 Cl 2 py Ryd( 5p) 0.00018 40 Cl 2 py Ryd( 6p) 0.00001 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99998 43 Cl 2 pz Val( 3p) 0.88468 44 Cl 2 pz Ryd( 4p) 0.00110 45 Cl 2 pz Ryd( 5p) 0.00013 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00086 49 Cl 2 dxz Ryd( 3d) 0.00029 50 Cl 2 dyz Ryd( 3d) 0.00282 51 Cl 2 dx2y2 Ryd( 3d) 0.00149 52 Cl 2 dz2 Ryd( 3d) 0.00092 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99982 55 Cl 3 S Val( 3S) 0.93053 56 Cl 3 S Ryd( 4S) 0.00251 57 Cl 3 S Ryd( 5S) 0.00030 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 0.99999 61 Cl 3 px Val( 3p) 0.87893 62 Cl 3 px Ryd( 4p) 0.00014 63 Cl 3 px Ryd( 5p) 0.00007 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99997 67 Cl 3 py Val( 3p) 0.76336 68 Cl 3 py Ryd( 4p) 0.00227 69 Cl 3 py Ryd( 5p) 0.00018 70 Cl 3 py Ryd( 6p) 0.00001 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99998 73 Cl 3 pz Val( 3p) 0.88455 74 Cl 3 pz Ryd( 4p) 0.00110 75 Cl 3 pz Ryd( 5p) 0.00013 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00086 79 Cl 3 dxz Ryd( 3d) 0.00029 80 Cl 3 dyz Ryd( 3d) 0.00282 81 Cl 3 dx2y2 Ryd( 3d) 0.00149 82 Cl 3 dz2 Ryd( 3d) 0.00092 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94020 0.99991 2.03348 0.02641 3.05980 Cl 2 8.53002 4.99976 3.45711 0.01311 8.46998 Cl 3 8.52977 4.99976 3.45737 0.01310 8.47023 ======================================================================= * Total * 20.00000 10.99942 8.94796 0.05262 20.00000 Natural Population -------------------------------------------------------- Core 10.99942 ( 49.9974% of 22) Valence 8.94796 (********% of -2) Natural Minimal Basis 19.94738 ( 99.7369% of 20) Natural Rydberg Basis 0.05262 ( 0.2631% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.85)2p( 1.19)3S( 0.01)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.93)3p( 2.53)3d( 0.01) Cl 3 [core]3S( 0.93)3p( 2.53)3d( 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 9.99960 10.00040 10 0 0 0 10 13 0.34 2(2) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 3(1) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 4(2) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 5(1) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 6(2) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 7(1) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 8(2) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 9(1) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 10(2) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 11(1) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 -------------------------------------------------------- Core 9.99960 ( 49.998% of 20) ================== ============================ Total Lewis 9.99960 ( 49.998% of 20) ----------------------------------------------------- Valence non-Lewis 9.97976 ( 49.899% of 20) Rydberg non-Lewis 0.02065 ( 0.103% of 20) ================== ============================ Total non-Lewis 10.00040 ( 50.002% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99991) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99982) CR*( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99997) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7. (1.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99982) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99997) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12. (0.99552) LP*( 1) C 1 s( 73.67%)p 0.36( 26.24%)d 0.00( 0.09%) 0.0000 0.8578 0.0293 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.5105 0.0408 0.0110 -0.0022 0.0000 0.0000 0.0000 -0.0062 -0.0294 13. (0.44355) LP*( 2) C 1 s( 27.34%)p 2.64( 72.29%)d 0.01( 0.37%) 0.0000 0.5109 -0.1109 -0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0001 0.0000 0.0000 -0.8502 -0.0016 0.0109 0.0021 0.0000 0.0000 0.0000 -0.0413 0.0448 14. (0.37229) LP*( 3) C 1 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9939 -0.0849 -0.0001 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0706 -0.0001 -0.0001 15. (0.23882) LP*( 4) C 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 0.0403 -0.0058 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0690 0.0000 0.0000 0.0000 16. (0.99755) LP*( 1)Cl 2 s( 78.41%)p 0.28( 21.58%)d 0.00( 0.02%) 0.0000 0.0000 0.8854 0.0140 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2012 -0.0131 0.0031 0.0023 0.0006 0.0000 -0.4184 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 0.0106 0.0073 -0.0033 17. (0.97870) LP*( 2)Cl 2 s( 4.66%)p20.47( 95.32%)d 0.01( 0.02%) 0.0000 0.0000 0.2156 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6200 0.0117 0.0032 0.0002 0.0003 0.0000 0.7539 0.0150 -0.0023 -0.0003 0.0001 0.0000 0.0000 -0.0037 0.0098 0.0117 18. (0.87983) LP*( 3)Cl 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0274 0.0171 0.0000 0.0000 0.0000 19. (0.60867) LP*( 4)Cl 2 s( 17.10%)p 4.82( 82.41%)d 0.03( 0.50%) 0.0000 0.0000 0.4113 -0.0420 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7546 0.0396 0.0052 -0.0008 0.0002 0.0000 0.5026 -0.0209 -0.0028 0.0002 -0.0001 0.0000 0.0000 -0.0556 -0.0428 -0.0077 20. (0.99755) LP*( 1)Cl 3 s( 78.42%)p 0.27( 21.56%)d 0.00( 0.02%) 0.0000 0.0000 0.8854 0.0139 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2007 0.0131 -0.0031 -0.0023 -0.0006 0.0000 -0.4185 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 -0.0106 0.0073 -0.0034 21. (0.97876) LP*( 2)Cl 3 s( 4.67%)p20.43( 95.31%)d 0.01( 0.02%) 0.0000 0.0000 0.2158 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6204 -0.0117 -0.0032 -0.0002 -0.0003 0.0000 0.7535 0.0149 -0.0023 -0.0003 0.0001 0.0000 0.0000 0.0036 0.0098 0.0117 22. (0.87997) LP*( 3)Cl 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0274 0.0171 0.0000 0.0000 0.0000 23. (0.60872) LP*( 4)Cl 3 s( 17.07%)p 4.83( 82.43%)d 0.03( 0.50%) 0.0000 0.0000 0.4110 -0.0419 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7544 -0.0396 -0.0052 0.0008 -0.0002 0.0000 0.5031 -0.0210 -0.0028 0.0002 -0.0002 0.0000 0.0000 0.0556 -0.0428 -0.0076 24. (0.00450) RY*( 1) C 1 s( 0.00%)p 1.00( 96.84%)d 0.03( 3.16%) 0.0000 0.0001 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0960 0.9763 -0.0660 0.0407 -0.0001 -0.0007 0.0002 0.0001 0.0000 0.0000 0.1779 0.0004 0.0003 25. (0.00298) RY*( 2) C 1 s( 65.35%)p 0.18( 11.84%)d 0.35( 22.81%) 0.0000 0.0465 0.8067 -0.0180 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.0000 -0.0002 -0.0790 -0.3250 0.0809 0.0032 0.0000 0.0000 -0.0006 0.3812 0.2877 26. (0.00104) RY*( 3) C 1 s( 1.92%)p33.73( 64.76%)d17.36( 33.32%) 0.0000 -0.0172 0.0003 0.1374 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0002 0.0000 -0.0039 0.7970 -0.0092 -0.1111 0.0000 0.0000 -0.0007 0.3341 0.4707 27. (0.00074) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 28. (0.00037) RY*( 5) C 1 s( 0.00%)p 1.00( 31.03%)d 2.22( 68.97%) 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0444 -0.1660 0.1581 0.5058 0.0000 0.0002 0.0003 0.0000 0.0000 0.0000 0.8305 0.0003 0.0008 29. (0.00004) RY*( 6) C 1 s( 63.19%)p 0.19( 12.00%)d 0.39( 24.81%) 30. (0.00001) RY*( 7) C 1 s( 0.60%)p99.99( 99.19%)d 0.36( 0.21%) 31. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 73.70%)d 0.36( 26.30%) 32. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 33. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*(11) C 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 35. (0.00000) RY*(12) C 1 s( 0.09%)p99.99( 99.67%)d 2.77( 0.24%) 36. (0.00000) RY*(13) C 1 s( 64.30%)p 0.07( 4.58%)d 0.48( 31.11%) 37. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 38. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 98.93%)d 0.01( 1.07%) 39. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*(17) C 1 s( 3.57%)p 2.64( 9.41%)d24.40( 87.02%) 41. (0.00320) RY*( 1)Cl 2 s( 30.85%)p 0.86( 26.48%)d 1.38( 42.67%) 0.0000 0.0000 0.0035 0.5400 -0.1302 0.0030 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.3009 -0.1953 -0.0191 -0.0070 0.0000 0.0139 -0.3142 0.1892 -0.0268 -0.0113 0.0000 0.0000 -0.4243 0.1519 0.4728 42. (0.00162) RY*( 2)Cl 2 s( 18.61%)p 3.39( 63.01%)d 0.99( 18.38%) 0.0000 0.0000 0.0147 0.2292 0.3651 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 -0.6625 0.0899 -0.0182 0.0076 0.0000 0.0482 0.4202 -0.0023 0.0116 -0.0128 0.0000 0.0000 0.3474 0.2485 -0.0366 43. (0.00032) RY*( 3)Cl 2 s( 0.00%)p 1.00( 28.87%)d 2.46( 71.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0243 0.2938 -0.4482 -0.0307 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7810 -0.3182 0.0000 0.0000 0.0000 44. (0.00029) RY*( 4)Cl 2 s( 57.16%)p 0.13( 7.50%)d 0.62( 35.35%) 0.0000 0.0000 0.0027 0.7284 -0.1989 -0.0377 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.1752 0.0618 0.0002 -0.0306 0.0000 0.0233 -0.0118 -0.1249 0.1513 0.0173 0.0000 0.0000 0.3197 -0.4165 -0.2788 45. (0.00000) RY*( 5)Cl 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 46. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 47. (0.00000) RY*( 7)Cl 2 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 48. (0.00000) RY*( 8)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 49. (0.00000) RY*( 9)Cl 2 s( 0.38%)p99.99( 95.44%)d11.14( 4.18%) 50. (0.00000) RY*(10)Cl 2 s( 0.02%)p99.99( 99.96%)d 0.56( 0.01%) 51. (0.00000) RY*(11)Cl 2 s( 0.07%)p99.99( 99.91%)d 0.33( 0.02%) 52. (0.00000) RY*(12)Cl 2 s( 39.91%)p 1.20( 47.99%)d 0.30( 12.10%) 53. (0.00001) RY*(13)Cl 2 s( 39.50%)p 1.19( 47.11%)d 0.34( 13.39%) 54. (0.00000) RY*(14)Cl 2 s( 1.47%)p63.32( 92.77%)d 3.94( 5.77%) 55. (0.00000) RY*(15)Cl 2 s( 1.42%)p68.22( 97.05%)d 1.07( 1.53%) 56. (0.00000) RY*(16)Cl 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 57. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 87.65%)d 0.14( 12.35%) 58. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 3.25%)d29.76( 96.75%) 59. (0.00000) RY*(19)Cl 2 s( 0.00%)p 1.00( 80.41%)d 0.24( 19.59%) 60. (0.00001) RY*(20)Cl 2 s( 8.30%)p 1.99( 16.55%)d 9.05( 75.15%) 61. (0.00000) RY*(21)Cl 2 s( 2.22%)p 3.13( 6.95%)d40.90( 90.83%) 62. (0.00319) RY*( 1)Cl 3 s( 30.91%)p 0.86( 26.46%)d 1.38( 42.63%) 0.0000 0.0000 0.0035 0.5406 -0.1300 0.0029 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.3012 0.1954 0.0191 0.0069 0.0000 0.0139 -0.3135 0.1893 -0.0268 -0.0113 0.0000 0.0000 0.4239 0.1517 0.4728 63. (0.00162) RY*( 2)Cl 3 s( 18.60%)p 3.39( 63.01%)d 0.99( 18.39%) 0.0000 0.0000 0.0147 0.2291 0.3651 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 0.6621 -0.0901 0.0182 -0.0076 0.0000 0.0482 0.4207 -0.0024 0.0115 -0.0128 0.0000 0.0000 -0.3476 0.2483 -0.0371 64. (0.00032) RY*( 3)Cl 3 s( 0.00%)p 1.00( 28.87%)d 2.46( 71.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.2934 0.4484 0.0308 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7809 0.3186 0.0000 0.0000 0.0000 65. (0.00029) RY*( 4)Cl 3 s( 57.09%)p 0.13( 7.50%)d 0.62( 35.41%) 0.0000 0.0000 0.0027 0.7280 -0.1986 -0.0377 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 -0.1752 -0.0618 0.0000 0.0306 0.0000 0.0233 -0.0116 -0.1248 0.1514 0.0173 0.0000 0.0000 -0.3190 -0.4172 -0.2798 66. (0.00000) RY*( 5)Cl 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 67. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 68. (0.00000) RY*( 7)Cl 3 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 69. (0.00000) RY*( 8)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 70. (0.00000) RY*( 9)Cl 3 s( 0.38%)p99.99( 95.43%)d11.07( 4.19%) 71. (0.00000) RY*(10)Cl 3 s( 0.02%)p99.99( 99.96%)d 0.55( 0.01%) 72. (0.00000) RY*(11)Cl 3 s( 0.07%)p99.99( 99.91%)d 0.33( 0.02%) 73. (0.00000) RY*(12)Cl 3 s( 39.98%)p 1.20( 47.95%)d 0.30( 12.07%) 74. (0.00001) RY*(13)Cl 3 s( 39.42%)p 1.20( 47.19%)d 0.34( 13.39%) 75. (0.00000) RY*(14)Cl 3 s( 1.47%)p63.22( 92.74%)d 3.95( 5.79%) 76. (0.00000) RY*(15)Cl 3 s( 1.43%)p68.02( 97.04%)d 1.07( 1.53%) 77. (0.00000) RY*(16)Cl 3 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 78. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 87.67%)d 0.14( 12.33%) 79. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 3.26%)d29.68( 96.74%) 80. (0.00000) RY*(19)Cl 3 s( 0.00%)p 1.00( 80.38%)d 0.24( 19.62%) 81. (0.00001) RY*(20)Cl 3 s( 8.33%)p 1.99( 16.57%)d 9.02( 75.11%) 82. (0.00000) RY*(21)Cl 3 s( 2.21%)p 3.15( 6.96%)d41.06( 90.83%) 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 ======================================================================================== 12. LP*( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 13. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 14. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- 15. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 17. LP*( 2)Cl 2 -- -- 39.7 90.0 -- -- -- -- 18. LP*( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 19. LP*( 4)Cl 2 -- -- 56.0 270.0 -- -- -- -- 21. LP*( 2)Cl 3 -- -- 39.7 270.0 -- -- -- -- 22. LP*( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 23. LP*( 4)Cl 3 -- -- 56.0 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99991 12. LP*( 1) C 1 0.99552 13. LP*( 2) C 1 0.44355 14. LP*( 3) C 1 0.37229 15. LP*( 4) C 1 0.23882 24. RY*( 1) C 1 0.00450 25. RY*( 2) C 1 0.00298 26. RY*( 3) C 1 0.00104 27. RY*( 4) C 1 0.00074 28. RY*( 5) C 1 0.00037 29. RY*( 6) C 1 0.00004 30. RY*( 7) C 1 0.00001 31. RY*( 8) C 1 0.00002 32. RY*( 9) C 1 0.00000 33. RY*( 10) C 1 0.00000 34. RY*( 11) C 1 0.00000 35. RY*( 12) C 1 0.00000 36. RY*( 13) C 1 0.00000 37. RY*( 14) C 1 0.00000 38. RY*( 15) C 1 0.00000 39. RY*( 16) C 1 0.00000 40. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 0.99991 ( 32.6789%) Valence non-Lewis 2.05018 ( 67.0039%) Rydberg non-Lewis 0.00971 ( 0.3173%) ------------------------------- Total unit 1 3.05980 (100.0000%) Charge unit 1 2.94020 Molecular unit 2 (Cl) 2. CR ( 1)Cl 2 1.00000 3. CR*( 2)Cl 2 0.99982 4. CR ( 3)Cl 2 0.99999 5. CR ( 4)Cl 2 0.99997 6. CR ( 5)Cl 2 0.99998 16. LP*( 1)Cl 2 0.99755 17. LP*( 2)Cl 2 0.97870 18. LP*( 3)Cl 2 0.87983 19. LP*( 4)Cl 2 0.60867 41. RY*( 1)Cl 2 0.00320 42. RY*( 2)Cl 2 0.00162 43. RY*( 3)Cl 2 0.00032 44. RY*( 4)Cl 2 0.00029 45. RY*( 5)Cl 2 0.00000 46. RY*( 6)Cl 2 0.00000 47. RY*( 7)Cl 2 0.00000 48. RY*( 8)Cl 2 0.00000 49. RY*( 9)Cl 2 0.00000 50. RY*( 10)Cl 2 0.00000 51. RY*( 11)Cl 2 0.00000 52. RY*( 12)Cl 2 0.00000 53. RY*( 13)Cl 2 0.00001 54. RY*( 14)Cl 2 0.00000 55. RY*( 15)Cl 2 0.00000 56. RY*( 16)Cl 2 0.00000 57. RY*( 17)Cl 2 0.00000 58. RY*( 18)Cl 2 0.00000 59. RY*( 19)Cl 2 0.00000 60. RY*( 20)Cl 2 0.00001 61. RY*( 21)Cl 2 0.00000 ------------------------------- Total Lewis 3.99994 ( 47.2249%) Valence non-Lewis 4.46457 ( 52.7105%) Rydberg non-Lewis 0.00547 ( 0.0646%) ------------------------------- Total unit 2 8.46998 (100.0000%) Charge unit 2 8.53002 Molecular unit 3 (Cl) 7. CR ( 1)Cl 3 1.00000 8. CR ( 2)Cl 3 0.99982 9. CR ( 3)Cl 3 0.99999 10. CR ( 4)Cl 3 0.99997 11. CR ( 5)Cl 3 0.99998 20. LP*( 1)Cl 3 0.99755 21. LP*( 2)Cl 3 0.97876 22. LP*( 3)Cl 3 0.87997 23. LP*( 4)Cl 3 0.60872 62. RY*( 1)Cl 3 0.00319 63. RY*( 2)Cl 3 0.00162 64. RY*( 3)Cl 3 0.00032 65. RY*( 4)Cl 3 0.00029 66. RY*( 5)Cl 3 0.00000 67. RY*( 6)Cl 3 0.00000 68. RY*( 7)Cl 3 0.00000 69. RY*( 8)Cl 3 0.00000 70. RY*( 9)Cl 3 0.00000 71. RY*( 10)Cl 3 0.00000 72. RY*( 11)Cl 3 0.00000 73. RY*( 12)Cl 3 0.00000 74. RY*( 13)Cl 3 0.00001 75. RY*( 14)Cl 3 0.00000 76. RY*( 15)Cl 3 0.00000 77. RY*( 16)Cl 3 0.00000 78. RY*( 17)Cl 3 0.00000 79. RY*( 18)Cl 3 0.00000 80. RY*( 19)Cl 3 0.00000 81. RY*( 20)Cl 3 0.00001 82. RY*( 21)Cl 3 0.00000 ------------------------------- Total Lewis 4.99976 ( 59.0274%) Valence non-Lewis 3.46500 ( 40.9080%) Rydberg non-Lewis 0.00547 ( 0.0645%) ------------------------------- Total unit 3 8.47023 (100.0000%) Charge unit 3 8.52977 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000121913 -0.000096096 2 17 0.000000000 -0.000051736 0.000004972 3 17 0.000000000 0.000173649 0.000091124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173649 RMS 0.000085151 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 2 IXYZ=3 IStep= 1. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.6509053756 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(ROB+HF-LYP) = -958.453563167 A.U. after 7 cycles Convg = 0.9766D-08 -V/T = 2.0024 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60348-101.60337 -10.33673 -9.51787 -9.51774 Alpha occ. eigenvalues -- -7.28101 -7.28088 -7.27508 -7.27496 -7.27143 Alpha occ. eigenvalues -- -7.27131 -0.94353 -0.86839 -0.61974 -0.47967 Alpha occ. eigenvalues -- -0.42382 -0.42309 -0.36446 -0.34313 -0.27795 Alpha virt. eigenvalues -- -0.13886 -0.02589 0.01224 0.01389 0.05345 Alpha virt. eigenvalues -- 0.05915 0.06286 0.08886 0.08896 0.09330 Alpha virt. eigenvalues -- 0.10394 0.10707 0.12548 0.15165 0.18046 Alpha virt. eigenvalues -- 0.38751 0.40308 0.42187 0.43909 0.45326 Alpha virt. eigenvalues -- 0.45625 0.50455 0.51171 0.52430 0.66166 Alpha virt. eigenvalues -- 0.70332 0.78352 0.79444 0.81984 0.82803 Alpha virt. eigenvalues -- 0.83650 0.84302 0.85518 0.86800 0.92626 Alpha virt. eigenvalues -- 1.07860 1.12139 1.40375 1.44208 1.49998 Alpha virt. eigenvalues -- 1.73090 1.85953 2.19880 2.21628 2.22379 Alpha virt. eigenvalues -- 2.26459 2.32882 2.41022 2.64688 2.83655 Alpha virt. eigenvalues -- 3.02335 9.58341 9.68952 23.20166 25.74646 Alpha virt. eigenvalues -- 25.77323 25.78836 25.81371 26.07136 26.27647 Alpha virt. eigenvalues -- 215.56021 215.66989 Electronic spatial extent (au): = 334.4346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0038 Z= -1.1516 Tot= 1.1516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1887 YY= -29.7432 ZZ= -33.9096 XY= 0.0000 XZ= 0.0000 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0918 YY= 1.5373 ZZ= -2.6291 XY= 0.0000 XZ= 0.0000 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0166 ZZZ= -9.7931 XYY= 0.0000 XXY= -0.0037 XXZ= -1.2816 XZZ= 0.0000 YZZ= -0.0020 YYZ= -4.7140 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7911 YYYY= -323.0841 ZZZZ= -80.4420 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0501 ZZZX= 0.0000 ZZZY= 0.0496 XXYY= -61.8684 XXZZ= -17.6155 YYZZ= -66.1848 XXYZ= 0.0177 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.156509053756D+02 E-N=-2.507044907958D+03 KE= 9.561963767202D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: 20710 in NPA, 27181 in NBO ( 6291416 available) Computed number of electrons 20.00000000 does not match expected value of 40. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99991 2 C 1 S Val( 2S) 0.84864 3 C 1 S Ryd( 3S) 0.00823 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.23714 7 C 1 px Ryd( 3p) 0.00039 8 C 1 px Ryd( 5p) 0.00001 9 C 1 px Ryd( 4p) 0.00001 10 C 1 py Val( 2p) 0.36769 11 C 1 py Ryd( 3p) 0.00697 12 C 1 py Ryd( 5p) 0.00003 13 C 1 py Ryd( 4p) 0.00011 14 C 1 pz Val( 2p) 0.57968 15 C 1 pz Ryd( 3p) 0.00263 16 C 1 pz Ryd( 4p) 0.00020 17 C 1 pz Ryd( 5p) 0.00002 18 C 1 dxy Ryd( 3d) 0.00074 19 C 1 dxz Ryd( 3d) 0.00114 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00135 22 C 1 dz2 Ryd( 3d) 0.00222 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99982 25 Cl 2 S Val( 3S) 0.93063 26 Cl 2 S Ryd( 4S) 0.00251 27 Cl 2 S Ryd( 5S) 0.00030 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 0.99999 31 Cl 2 px Val( 3p) 0.87900 32 Cl 2 px Ryd( 4p) 0.00014 33 Cl 2 px Ryd( 5p) 0.00007 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99997 37 Cl 2 py Val( 3p) 0.76355 38 Cl 2 py Ryd( 4p) 0.00227 39 Cl 2 py Ryd( 5p) 0.00018 40 Cl 2 py Ryd( 6p) 0.00001 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99998 43 Cl 2 pz Val( 3p) 0.88439 44 Cl 2 pz Ryd( 4p) 0.00110 45 Cl 2 pz Ryd( 5p) 0.00013 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00085 49 Cl 2 dxz Ryd( 3d) 0.00029 50 Cl 2 dyz Ryd( 3d) 0.00281 51 Cl 2 dx2y2 Ryd( 3d) 0.00149 52 Cl 2 dz2 Ryd( 3d) 0.00092 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99982 55 Cl 3 S Val( 3S) 0.93053 56 Cl 3 S Ryd( 4S) 0.00251 57 Cl 3 S Ryd( 5S) 0.00030 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 0.99999 61 Cl 3 px Val( 3p) 0.87887 62 Cl 3 px Ryd( 4p) 0.00014 63 Cl 3 px Ryd( 5p) 0.00007 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99997 67 Cl 3 py Val( 3p) 0.76340 68 Cl 3 py Ryd( 4p) 0.00227 69 Cl 3 py Ryd( 5p) 0.00018 70 Cl 3 py Ryd( 6p) 0.00001 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99998 73 Cl 3 pz Val( 3p) 0.88452 74 Cl 3 pz Ryd( 4p) 0.00110 75 Cl 3 pz Ryd( 5p) 0.00013 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00086 79 Cl 3 dxz Ryd( 3d) 0.00029 80 Cl 3 dyz Ryd( 3d) 0.00282 81 Cl 3 dx2y2 Ryd( 3d) 0.00149 82 Cl 3 dz2 Ryd( 3d) 0.00092 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 2.94057 0.99991 2.03315 0.02637 3.05943 Cl 2 8.52959 4.99976 3.45758 0.01308 8.47041 Cl 3 8.52984 4.99976 3.45732 0.01309 8.47016 ======================================================================= * Total * 20.00000 10.99942 8.94805 0.05253 20.00000 Natural Population -------------------------------------------------------- Core 10.99942 ( 49.9974% of 22) Valence 8.94805 (********% of -2) Natural Minimal Basis 19.94747 ( 99.7373% of 20) Natural Rydberg Basis 0.05253 ( 0.2627% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.85)2p( 1.18)3S( 0.01)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.93)3p( 2.53)3d( 0.01) Cl 3 [core]3S( 0.93)3p( 2.53)3d( 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 9.99960 10.00040 10 0 0 0 10 13 0.34 2(2) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 3(1) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 4(2) 1.80 9.99960 10.00040 10 0 0 0 10 13 0.34 5(1) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 6(2) 1.70 9.99960 10.00040 10 0 0 0 10 13 0.34 7(1) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 8(2) 1.60 9.99960 10.00040 10 0 0 0 10 13 0.34 9(1) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 10(2) 1.50 9.99960 10.00040 10 0 0 0 10 13 0.34 11(1) 1.90 9.99960 10.00040 10 0 0 0 10 13 0.34 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 5 low occupancy (<1.9990e) core orbitals found on Cl 2 5 low occupancy (<1.9990e) core orbitals found on Cl 3 -------------------------------------------------------- Core 9.99960 ( 49.998% of 20) ================== ============================ Total Lewis 9.99960 ( 49.998% of 20) ----------------------------------------------------- Valence non-Lewis 9.97979 ( 49.899% of 20) Rydberg non-Lewis 0.02061 ( 0.103% of 20) ================== ============================ Total non-Lewis 10.00040 ( 50.002% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99991) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99982) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99997) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7. (1.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99982) CR*( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99997) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12. (0.99554) LP*( 1) C 1 s( 73.73%)p 0.36( 26.18%)d 0.00( 0.09%) 0.0000 0.8581 0.0292 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.5100 0.0407 0.0110 -0.0022 0.0000 0.0000 0.0000 -0.0061 -0.0294 13. (0.44342) LP*( 2) C 1 s( 27.28%)p 2.65( 72.35%)d 0.01( 0.37%) 0.0000 0.5104 -0.1108 -0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 0.0000 0.0000 -0.8505 -0.0016 0.0109 0.0021 0.0000 0.0000 0.0000 -0.0413 0.0448 14. (0.37218) LP*( 3) C 1 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9939 0.0848 0.0001 -0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0706 -0.0001 -0.0001 15. (0.23869) LP*( 4) C 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 0.0403 -0.0058 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0690 0.0000 0.0000 0.0000 16. (0.99756) LP*( 1)Cl 2 s( 78.45%)p 0.27( 21.53%)d 0.00( 0.02%) 0.0000 0.0000 0.8856 0.0139 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2004 -0.0131 0.0031 0.0023 0.0006 0.0000 -0.4183 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 0.0106 0.0072 -0.0034 17. (0.97878) LP*( 2)Cl 2 s( 4.65%)p20.48( 95.32%)d 0.01( 0.02%) 0.0000 0.0000 0.2156 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6208 0.0117 0.0032 0.0002 0.0003 0.0000 0.7533 0.0149 -0.0023 -0.0003 0.0001 0.0000 0.0000 -0.0036 0.0098 0.0117 18. (0.88004) LP*( 3)Cl 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0171 0.0000 0.0000 0.0000 19. (0.60883) LP*( 4)Cl 2 s( 17.05%)p 4.84( 82.45%)d 0.03( 0.50%) 0.0000 0.0000 0.4108 -0.0419 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7542 0.0395 0.0052 -0.0008 0.0002 0.0000 0.5036 -0.0210 -0.0028 0.0002 -0.0002 0.0000 0.0000 -0.0556 -0.0427 -0.0076 20. (0.99755) LP*( 1)Cl 3 s( 78.44%)p 0.27( 21.54%)d 0.00( 0.02%) 0.0000 0.0000 0.8855 0.0139 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2009 0.0131 -0.0031 -0.0023 -0.0006 0.0000 -0.4182 0.0024 -0.0018 -0.0011 -0.0003 0.0000 0.0000 -0.0106 0.0073 -0.0034 21. (0.97872) LP*( 2)Cl 3 s( 4.65%)p20.51( 95.33%)d 0.01( 0.02%) 0.0000 0.0000 0.2154 -0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6204 -0.0117 -0.0032 -0.0002 -0.0003 0.0000 0.7537 0.0149 -0.0023 -0.0003 0.0001 0.0000 0.0000 0.0036 0.0098 0.0117 22. (0.87990) LP*( 3)Cl 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0114 0.0018 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0274 0.0171 0.0000 0.0000 0.0000 23. (0.60877) LP*( 4)Cl 3 s( 17.07%)p 4.83( 82.43%)d 0.03( 0.50%) 0.0000 0.0000 0.4110 -0.0419 -0.0045 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7544 -0.0396 -0.0052 0.0008 -0.0002 0.0000 0.5032 -0.0210 -0.0028 0.0002 -0.0002 0.0000 0.0000 0.0556 -0.0428 -0.0076 24. (0.00450) RY*( 1) C 1 s( 0.00%)p 1.00( 96.84%)d 0.03( 3.16%) 0.0000 0.0001 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0959 -0.9763 0.0657 -0.0408 -0.0001 -0.0007 0.0002 0.0001 0.0000 0.0000 -0.1778 0.0004 0.0003 25. (0.00297) RY*( 2) C 1 s( 65.26%)p 0.18( 11.94%)d 0.35( 22.79%) 0.0000 0.0464 0.8062 -0.0181 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.0002 -0.0788 -0.3265 0.0810 0.0032 0.0000 0.0000 0.0006 0.3811 0.2876 26. (0.00104) RY*( 3) C 1 s( 1.92%)p33.67( 64.69%)d17.38( 33.39%) 0.0000 -0.0172 0.0013 0.1374 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0002 0.0000 -0.0040 0.7965 -0.0096 -0.1113 0.0000 0.0000 0.0007 0.3347 0.4710 27. (0.00074) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 28. (0.00037) RY*( 5) C 1 s( 0.00%)p 1.00( 31.11%)d 2.21( 68.89%) 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0444 0.1659 -0.1605 -0.5058 0.0000 0.0002 0.0003 0.0000 0.0000 0.0000 -0.8300 0.0003 0.0008 29. (0.00004) RY*( 6) C 1 s( 63.23%)p 0.19( 11.98%)d 0.39( 24.78%) 30. (0.00001) RY*( 7) C 1 s( 0.60%)p99.99( 99.19%)d 0.36( 0.21%) 31. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 73.62%)d 0.36( 26.38%) 32. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 33. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*(11) C 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 35. (0.00000) RY*(12) C 1 s( 0.09%)p99.99( 99.67%)d 2.84( 0.25%) 36. (0.00000) RY*(13) C 1 s( 64.32%)p 0.07( 4.58%)d 0.48( 31.10%) 37. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 38. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 98.93%)d 0.01( 1.07%) 39. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*(17) C 1 s( 3.59%)p 2.62( 9.41%)d24.22( 87.00%) 41. (0.00318) RY*( 1)Cl 2 s( 30.91%)p 0.86( 26.46%)d 1.38( 42.63%) 0.0000 0.0000 0.0035 0.5406 -0.1296 0.0029 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.3021 -0.1953 -0.0191 -0.0069 0.0000 0.0139 -0.3127 0.1894 -0.0269 -0.0113 0.0000 0.0000 -0.4235 0.1520 0.4731 42. (0.00162) RY*( 2)Cl 2 s( 18.57%)p 3.39( 63.00%)d 0.99( 18.43%) 0.0000 0.0000 0.0146 0.2281 0.3653 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0598 -0.6618 0.0905 -0.0179 0.0076 0.0000 0.0482 0.4210 -0.0026 0.0113 -0.0128 0.0000 0.0000 0.3482 0.2484 -0.0376 43. (0.00032) RY*( 3)Cl 2 s( 0.00%)p 1.00( 28.85%)d 2.47( 71.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0242 0.2929 -0.4485 -0.0307 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7809 -0.3189 0.0000 0.0000 0.0000 44. (0.00029) RY*( 4)Cl 2 s( 57.13%)p 0.13( 7.49%)d 0.62( 35.38%) 0.0000 0.0000 0.0027 0.7284 -0.1983 -0.0375 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.1750 0.0623 0.0004 -0.0305 0.0000 0.0233 -0.0115 -0.1246 0.1514 0.0173 0.0000 0.0000 0.3189 -0.4171 -0.2795 45. (0.00000) RY*( 5)Cl 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 46. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 47. (0.00000) RY*( 7)Cl 2 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 48. (0.00000) RY*( 8)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 49. (0.00000) RY*( 9)Cl 2 s( 0.37%)p99.99( 95.43%)d11.26( 4.20%) 50. (0.00000) RY*(10)Cl 2 s( 0.02%)p99.99( 99.97%)d 0.59( 0.01%) 51. (0.00000) RY*(11)Cl 2 s( 0.07%)p99.99( 99.91%)d 0.33( 0.02%) 52. (0.00000) RY*(12)Cl 2 s( 40.01%)p 1.20( 47.95%)d 0.30( 12.04%) 53. (0.00001) RY*(13)Cl 2 s( 39.40%)p 1.20( 47.20%)d 0.34( 13.40%) 54. (0.00000) RY*(14)Cl 2 s( 1.47%)p63.29( 92.74%)d 3.96( 5.80%) 55. (0.00000) RY*(15)Cl 2 s( 1.42%)p68.13( 97.05%)d 1.07( 1.53%) 56. (0.00000) RY*(16)Cl 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 57. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 87.71%)d 0.14( 12.29%) 58. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 3.26%)d29.63( 96.74%) 59. (0.00000) RY*(19)Cl 2 s( 0.00%)p 1.00( 80.35%)d 0.24( 19.65%) 60. (0.00001) RY*(20)Cl 2 s( 8.32%)p 1.99( 16.58%)d 9.02( 75.10%) 61. (0.00000) RY*(21)Cl 2 s( 2.22%)p 3.14( 6.96%)d40.98( 90.83%) 62. (0.00319) RY*( 1)Cl 3 s( 30.85%)p 0.86( 26.48%)d 1.38( 42.67%) 0.0000 0.0000 0.0035 0.5400 -0.1298 0.0029 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.3018 0.1952 0.0191 0.0069 0.0000 0.0139 -0.3134 0.1893 -0.0269 -0.0113 0.0000 0.0000 0.4239 0.1522 0.4731 63. (0.00162) RY*( 2)Cl 3 s( 18.58%)p 3.39( 63.00%)d 0.99( 18.43%) 0.0000 0.0000 0.0147 0.2282 0.3653 -0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 0.6622 -0.0903 0.0180 -0.0076 0.0000 0.0482 0.4204 -0.0025 0.0114 -0.0128 0.0000 0.0000 -0.3480 0.2486 -0.0372 64. (0.00032) RY*( 3)Cl 3 s( 0.00%)p 1.00( 28.85%)d 2.47( 71.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.2932 0.4483 0.0306 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7810 0.3185 0.0000 0.0000 0.0000 65. (0.00029) RY*( 4)Cl 3 s( 57.19%)p 0.13( 7.49%)d 0.62( 35.32%) 0.0000 0.0000 0.0028 0.7287 -0.1986 -0.0375 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 -0.1750 -0.0623 -0.0006 0.0305 0.0000 0.0233 -0.0117 -0.1247 0.1513 0.0173 0.0000 0.0000 -0.3196 -0.4164 -0.2786 66. (0.00000) RY*( 5)Cl 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 67. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 68. (0.00000) RY*( 7)Cl 3 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 69. (0.00000) RY*( 8)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 70. (0.00000) RY*( 9)Cl 3 s( 0.37%)p99.99( 95.43%)d11.33( 4.20%) 71. (0.00000) RY*(10)Cl 3 s( 0.02%)p99.99( 99.97%)d 0.61( 0.01%) 72. (0.00000) RY*(11)Cl 3 s( 0.07%)p99.99( 99.91%)d 0.32( 0.02%) 73. (0.00000) RY*(12)Cl 3 s( 39.94%)p 1.20( 47.99%)d 0.30( 12.07%) 74. (0.00001) RY*(13)Cl 3 s( 39.48%)p 1.19( 47.13%)d 0.34( 13.39%) 75. (0.00000) RY*(14)Cl 3 s( 1.46%)p63.39( 92.76%)d 3.95( 5.78%) 76. (0.00000) RY*(15)Cl 3 s( 1.42%)p68.33( 97.06%)d 1.07( 1.52%) 77. (0.00000) RY*(16)Cl 3 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 78. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 87.68%)d 0.14( 12.32%) 79. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 3.26%)d29.71( 96.74%) 80. (0.00000) RY*(19)Cl 3 s( 0.00%)p 1.00( 80.38%)d 0.24( 19.62%) 81. (0.00001) RY*(20)Cl 3 s( 8.30%)p 1.99( 16.56%)d 9.05( 75.14%) 82. (0.00000) RY*(21)Cl 3 s( 2.23%)p 3.12( 6.95%)d40.82( 90.82%) 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 ======================================================================================== 12. LP*( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 13. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 14. LP*( 3) C 1 -- -- 90.0 270.0 -- -- -- -- 15. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 17. LP*( 2)Cl 2 -- -- 39.7 90.0 -- -- -- -- 18. LP*( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 19. LP*( 4)Cl 2 -- -- 55.9 270.0 -- -- -- -- 21. LP*( 2)Cl 3 -- -- 39.7 270.0 -- -- -- -- 22. LP*( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 23. LP*( 4)Cl 3 -- -- 56.0 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99991 12. LP*( 1) C 1 0.99554 13. LP*( 2) C 1 0.44342 14. LP*( 3) C 1 0.37218 15. LP*( 4) C 1 0.23869 24. RY*( 1) C 1 0.00450 25. RY*( 2) C 1 0.00297 26. RY*( 3) C 1 0.00104 27. RY*( 4) C 1 0.00074 28. RY*( 5) C 1 0.00037 29. RY*( 6) C 1 0.00004 30. RY*( 7) C 1 0.00001 31. RY*( 8) C 1 0.00002 32. RY*( 9) C 1 0.00000 33. RY*( 10) C 1 0.00000 34. RY*( 11) C 1 0.00000 35. RY*( 12) C 1 0.00000 36. RY*( 13) C 1 0.00000 37. RY*( 14) C 1 0.00000 38. RY*( 15) C 1 0.00000 39. RY*( 16) C 1 0.00000 40. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 0.99991 ( 32.6828%) Valence non-Lewis 2.04982 ( 67.0003%) Rydberg non-Lewis 0.00969 ( 0.3168%) ------------------------------- Total unit 1 3.05942 (100.0000%) Charge unit 1 2.94058 Molecular unit 2 (Cl) 2. CR ( 1)Cl 2 1.00000 3. CR ( 2)Cl 2 0.99982 4. CR ( 3)Cl 2 0.99999 5. CR ( 4)Cl 2 0.99997 6. CR ( 5)Cl 2 0.99998 16. LP*( 1)Cl 2 0.99756 17. LP*( 2)Cl 2 0.97878 18. LP*( 3)Cl 2 0.88004 19. LP*( 4)Cl 2 0.60883 41. RY*( 1)Cl 2 0.00318 42. RY*( 2)Cl 2 0.00162 43. RY*( 3)Cl 2 0.00032 44. RY*( 4)Cl 2 0.00029 45. RY*( 5)Cl 2 0.00000 46. RY*( 6)Cl 2 0.00000 47. RY*( 7)Cl 2 0.00000 48. RY*( 8)Cl 2 0.00000 49. RY*( 9)Cl 2 0.00000 50. RY*( 10)Cl 2 0.00000 51. RY*( 11)Cl 2 0.00000 52. RY*( 12)Cl 2 0.00000 53. RY*( 13)Cl 2 0.00001 54. RY*( 14)Cl 2 0.00000 55. RY*( 15)Cl 2 0.00000 56. RY*( 16)Cl 2 0.00000 57. RY*( 17)Cl 2 0.00000 58. RY*( 18)Cl 2 0.00000 59. RY*( 19)Cl 2 0.00000 60. RY*( 20)Cl 2 0.00001 61. RY*( 21)Cl 2 0.00000 ------------------------------- Total Lewis 4.99976 ( 59.0261%) Valence non-Lewis 3.46520 ( 40.9095%) Rydberg non-Lewis 0.00545 ( 0.0644%) ------------------------------- Total unit 2 8.47041 (100.0000%) Charge unit 2 8.52959 Molecular unit 3 (Cl) 7. CR ( 1)Cl 3 1.00000 8. CR*( 2)Cl 3 0.99982 9. CR ( 3)Cl 3 0.99999 10. CR ( 4)Cl 3 0.99997 11. CR ( 5)Cl 3 0.99998 20. LP*( 1)Cl 3 0.99755 21. LP*( 2)Cl 3 0.97872 22. LP*( 3)Cl 3 0.87990 23. LP*( 4)Cl 3 0.60877 62. RY*( 1)Cl 3 0.00319 63. RY*( 2)Cl 3 0.00162 64. RY*( 3)Cl 3 0.00032 65. RY*( 4)Cl 3 0.00029 66. RY*( 5)Cl 3 0.00000 67. RY*( 6)Cl 3 0.00000 68. RY*( 7)Cl 3 0.00000 69. RY*( 8)Cl 3 0.00000 70. RY*( 9)Cl 3 0.00000 71. RY*( 10)Cl 3 0.00000 72. RY*( 11)Cl 3 0.00000 73. RY*( 12)Cl 3 0.00000 74. RY*( 13)Cl 3 0.00001 75. RY*( 14)Cl 3 0.00000 76. RY*( 15)Cl 3 0.00000 77. RY*( 16)Cl 3 0.00000 78. RY*( 17)Cl 3 0.00000 79. RY*( 18)Cl 3 0.00000 80. RY*( 19)Cl 3 0.00000 81. RY*( 20)Cl 3 0.00001 82. RY*( 21)Cl 3 0.00000 ------------------------------- Total Lewis 3.99994 ( 47.2238%) Valence non-Lewis 4.46477 ( 52.7117%) Rydberg non-Lewis 0.00546 ( 0.0644%) ------------------------------- Total unit 3 8.47016 (100.0000%) Charge unit 3 8.52984 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000121385 -0.000437642 2 17 0.000000000 -0.000281776 0.000261788 3 17 0.000000000 0.000160391 0.000175853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437642 RMS 0.000213657 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 2 IXYZ=3 IStep= 2. Maximum difference in off-diagonal FC elements: I= 9 J= 2 Difference= 6.8103398607D-05 Max difference between analytic and numerical forces: I= 8 Difference= 2.0323524197D-07 Full mass-weighted force constant matrix: Low frequencies --- -0.0424 -0.0274 -0.0258 11.5644 12.1245 33.7611 Low frequencies --- 329.1933 708.5348 711.0062 Diagonal vibrational polarizability: 0.0000000 22.8255320 2.4033061 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A1 B2 Frequencies -- 329.1933 708.5348 711.0062 Red. masses -- 30.4422 14.0717 13.8585 Frc consts -- 1.9437 4.1622 4.1278 IR Inten -- 0.6397 41.8697 428.7801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.44 0.00 0.00 0.95 0.00 0.96 0.00 2 17 0.00 0.63 0.08 0.00 0.14 -0.16 0.00 -0.16 0.12 3 17 0.00 -0.63 0.08 0.00 -0.14 -0.16 0.00 -0.16 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Molecular mass: 81.93771 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 36.75214 506.73509 543.48722 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.35670 0.17093 0.15937 Rotational constants (GHZ): 49.10575 3.56151 3.32067 Zero-point vibrational energy 10459.8 (Joules/Mol) 2.49994 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 473.64 1019.42 1022.98 (Kelvin) Zero-point correction= 0.003984 (Hartree/Particle) Thermal correction to Energy= 0.007419 Thermal correction to Enthalpy= 0.008363 Thermal correction to Gibbs Free Energy= -0.021775 Sum of electronic and zero-point Energies= -958.449580 Sum of electronic and thermal Energies= -958.446145 Sum of electronic and thermal Enthalpies= -958.445200 Sum of electronic and thermal Free Energies= -958.475338 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.655 9.200 63.430 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.124 Rotational 0.889 2.981 22.452 Vibrational 2.878 3.238 1.853 Vibration 1 0.712 1.617 1.264 Q Log10(Q) Ln(Q) Total Bot 0.103657D+11 10.015600 23.061771 Total V=0 0.704802D+12 11.848067 27.281183 Vib (Bot) 0.197459D-01 -1.704524 -3.924811 Vib (Bot) 1 0.567870D+00 -0.245751 -0.565864 Vib (V=0) 0.134259D+01 0.127944 0.294601 Vib (V=0) 1 0.125662D+01 0.099204 0.228427 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.291528D+08 7.464681 17.188063 Rotational 0.180071D+05 4.255443 9.798519 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000266966 2 17 0.000000000 -0.000166995 0.000133483 3 17 0.000000000 0.000166995 0.000133483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266966 RMS 0.000134446 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 4) -0.000267( 7) 2 Cl 0.000000( 2) -0.000167( 5) 0.000133( 8) 3 Cl 0.000000( 3) 0.000167( 6) 0.000133( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000266966 RMS 0.000134446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.00044 Y1 0.00000 0.18267 Z1 0.00000 0.00000 0.18070 X2 -0.00022 0.00000 0.00000 0.00020 Y2 0.00000 -0.09134 0.05734 0.00000 0.14108 Z2 0.00000 0.06434 -0.09036 0.00000 -0.06085 X3 -0.00022 0.00000 0.00000 0.00002 0.00000 Y3 0.00000 -0.09134 -0.05734 0.00000 -0.04974 Z3 0.00000 -0.06434 -0.09036 0.00000 0.00350 Z2 X3 Y3 Z3 Z2 0.06795 X3 0.00000 0.00020 Y3 -0.00350 0.00000 0.14108 Z3 0.02242 0.00000 0.06085 0.06795 Eigenvalues --- 0.12192 0.30151 0.32731 Angle between quadratic step and forces= 10.25 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000119 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.61011 -0.00027 0.00000 -0.00088 -0.00076 1.60935 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.69175 -0.00017 0.00000 -0.00053 -0.00053 2.69122 Z2 -0.28414 0.00013 0.00000 0.00026 0.00038 -0.28376 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.69175 0.00017 0.00000 0.00053 0.00053 -2.69122 Z3 -0.28414 0.00013 0.00000 0.00026 0.00038 -0.28376 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-2.410351D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|ROB3LYP|6-311++G(d,p)|C1Cl2|PCUSER|13-Mar-2011|0||# freq rob3lyp/6-311++g(d,p) geom=connectivity pop=(full,nbo)||Title Car d Required||0,1|C,0.,0.,0.852034|Cl,0.,1.424413,-0.150359|Cl,0.,-1.424 413,-0.150359||Version=IA32W-G03RevE.01|State=1-A1|HF=-958.4535635|RMS D=1.258e-009|RMSF=1.344e-004|ZeroPoint=0.0039839|Thermal=0.007419|Dipo le=0.,0.,-0.4536591|DipoleDeriv=-0.2395409,0.,0.,0.,2.0333259,0.,0.,0. ,0.6076196,0.1197952,0.,0.,0.,-1.0165718,0.3635521,0.,0.7995893,-0.303 7994,0.1197952,0.,0.,0.,-1.0165718,-0.3635521,0.,-0.7995893,-0.3037994 |PG=C02V [C2(C1),SGV(Cl2)]|NImag=0||0.00044135,0.,0.18267046,0.,0.,0.1 8069708,-0.00022146,0.,0.,0.00019961,0.,-0.09133647,0.05734094,0.,0.14 108013,0.,0.06433988,-0.09035884,0.,-0.06084504,0.06795064,-0.00022146 ,0.,0.,0.00002263,0.,0.,0.00019961,0.,-0.09133647,-0.05734094,0.,-0.04 974243,-0.00349616,0.,0.14108013,0.,-0.06433988,-0.09035884,0.,0.00349 616,0.02241850,0.,0.06084504,0.06795064||0.,0.,0.00026697,0.,0.0001669 9,-0.00013348,0.,-0.00016699,-0.00013348|||@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 2 minutes 19.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 13 22:29:31 2011.