Entering Link 1 = C:\G03W\l1.exe PID= 4044. 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_TRIPLET_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 = 3 C 0. 0. 0.63077 Cl 0. 1.52102 -0.11131 Cl 0. -1.52102 -0.11131 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 0.630768 2 17 0 0.000000 1.521024 -0.111312 3 17 0 0.000000 -1.521024 -0.111312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.692394 0.000000 3 Cl 1.692394 3.042048 0.000000 Stoichiometry CCl2(3) 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 0.630768 2 17 0 0.000000 1.521024 -0.111312 3 17 0 0.000000 -1.521024 -0.111312 --------------------------------------------------------------------- Rotational constants (GHZ): 89.5997741 3.1234437 3.0182284 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 21 alpha electrons 19 beta electrons nuclear repulsion energy 114.0594430656 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) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 3-B1. 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) = -958.423103584 A.U. after 14 cycles Convg = 0.2864D-08 -V/T = 2.0024 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) The electronic state is 3-B1. Alpha occ. eigenvalues -- -101.60279-101.60279 -10.28983 -9.51602 -9.51600 Alpha occ. eigenvalues -- -7.28038 -7.28038 -7.27105 -7.27105 -7.27034 Alpha occ. eigenvalues -- -7.27034 -0.92923 -0.87383 -0.59583 -0.48368 Alpha occ. eigenvalues -- -0.41150 -0.40869 -0.35821 -0.35211 -0.14625 Alpha occ. eigenvalues -- -0.09765 Alpha virt. eigenvalues -- -0.01623 0.01534 0.02476 0.05680 0.05790 Alpha virt. eigenvalues -- 0.07342 0.09088 0.09637 0.10226 0.11158 Alpha virt. eigenvalues -- 0.11445 0.12258 0.15721 0.19527 0.39168 Alpha virt. eigenvalues -- 0.41560 0.42957 0.43296 0.45813 0.46338 Alpha virt. eigenvalues -- 0.49645 0.51714 0.53109 0.64428 0.68687 Alpha virt. eigenvalues -- 0.80159 0.80566 0.82248 0.82480 0.85259 Alpha virt. eigenvalues -- 0.87137 0.87139 0.88892 0.92404 1.12596 Alpha virt. eigenvalues -- 1.16703 1.37609 1.43914 1.50785 1.81155 Alpha virt. eigenvalues -- 1.87616 2.19977 2.22900 2.24766 2.25955 Alpha virt. eigenvalues -- 2.33456 2.42822 2.67091 2.77984 3.12872 Alpha virt. eigenvalues -- 9.62824 9.71137 23.24426 25.74740 25.76883 Alpha virt. eigenvalues -- 25.79318 25.79881 26.05169 26.25014 215.60895 Alpha virt. eigenvalues -- 215.68713 Molecular Orbital Coefficients 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O EIGENVALUES -- -101.60279-101.60279 -10.28983 -9.51602 -9.51600 1 1 C 1S 0.00000 0.00000 0.56309 0.00000 -0.00010 2 2S 0.00000 0.00002 0.46419 0.00000 0.00017 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00004 0.00000 0.00000 0.00078 0.00000 5 2PZ 0.00000 -0.00002 -0.00113 0.00000 -0.00028 6 3S 0.00000 -0.00005 0.01410 0.00000 -0.00083 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00009 0.00000 0.00000 -0.00178 0.00000 9 3PZ 0.00000 0.00003 -0.00050 0.00000 0.00062 10 4S 0.00000 0.00039 -0.01042 0.00000 0.00702 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00026 0.00000 0.00000 0.00497 0.00000 13 4PZ 0.00000 -0.00014 0.00123 0.00000 -0.00255 14 5S 0.00000 -0.00187 0.00183 0.00000 -0.03811 15 5PX 0.00000 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0.00000 36 9PY 0.00007 0.00005 -0.00067 -0.00021 -0.00052 37 9PZ -0.00003 -0.00003 0.00040 0.00016 0.00009 38 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 10PY -0.00007 -0.00002 0.00084 -0.00079 0.00005 40 10PZ 0.00003 0.00003 -0.00042 0.00022 0.00029 41 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 11PY 0.00017 0.00018 -0.00183 0.00287 0.00300 43 11PZ -0.00012 -0.00007 0.00064 -0.00204 -0.00108 44 12S 0.00129 0.00109 0.00029 0.02666 0.02251 45 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 12PY -0.00037 -0.00038 0.00033 -0.00733 -0.00753 47 12PZ 0.00026 0.00015 0.00023 0.00520 0.00292 48 13D 0 -0.00001 0.00001 0.00002 -0.00019 0.00008 49 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 50 13D-1 0.00000 0.00000 0.00037 -0.00025 -0.00024 51 13D+2 -0.00001 0.00001 0.00029 -0.00040 -0.00010 52 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 53 3 Cl 1S -0.29105 0.29105 -0.00001 0.08613 -0.08613 54 2S -0.46250 0.46250 0.00000 0.23120 -0.23119 55 3S -0.01061 0.01060 -0.00007 -0.35191 0.35181 56 4S 0.00281 -0.00279 0.00020 -0.43166 0.43190 57 5S -0.00106 0.00104 -0.00011 -0.04150 0.04113 58 6S 0.00081 -0.00078 0.00131 0.01793 -0.01723 59 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 7PY -0.00009 0.00008 -0.00026 -0.00493 0.00484 61 7PZ -0.00004 0.00004 -0.00018 -0.00224 0.00228 62 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 8PY -0.00006 0.00005 -0.00017 -0.00130 0.00124 64 8PZ -0.00002 0.00003 -0.00011 -0.00058 0.00061 65 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 9PY 0.00007 -0.00005 0.00067 -0.00021 0.00052 67 9PZ 0.00003 -0.00003 0.00040 -0.00016 0.00009 68 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 10PY -0.00007 0.00002 -0.00084 -0.00079 -0.00005 70 10PZ -0.00003 0.00003 -0.00042 -0.00022 0.00029 71 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 11PY 0.00017 -0.00018 0.00183 0.00287 -0.00300 73 11PZ 0.00012 -0.00007 0.00064 0.00204 -0.00108 74 12S -0.00129 0.00109 0.00029 -0.02666 0.02251 75 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 12PY -0.00037 0.00038 -0.00033 -0.00733 0.00753 77 12PZ -0.00026 0.00015 0.00023 -0.00520 0.00292 78 13D 0 0.00001 0.00001 0.00002 0.00019 0.00008 79 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 13D-1 0.00000 0.00000 -0.00037 -0.00025 0.00024 81 13D+2 0.00001 0.00001 0.00029 0.00040 -0.00010 82 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (B2)--O (A1)--O (B2)--O (A1)--O (A2)--O EIGENVALUES -- -7.28038 -7.28038 -7.27105 -7.27105 -7.27034 1 1 C 1S 0.00000 0.00009 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 0.00000 0.00000 4 2PY -0.00026 0.00000 0.00001 0.00000 0.00000 5 2PZ 0.00000 0.00011 0.00000 0.00002 0.00000 6 3S 0.00000 -0.00035 0.00000 -0.00002 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00037 0.00000 0.00002 0.00000 0.00000 9 3PZ 0.00000 -0.00014 0.00000 0.00002 0.00000 10 4S 0.00000 0.00106 0.00000 0.00010 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00046 0.00000 -0.00008 0.00000 0.00000 13 4PZ 0.00000 -0.00028 0.00000 -0.00009 0.00000 14 5S 0.00000 -0.00122 0.00000 -0.00002 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.00063 0.00000 -0.00022 0.00000 0.00000 17 5PZ 0.00000 0.00031 0.00000 0.00000 0.00000 18 6D 0 0.00000 -0.00008 0.00000 0.00004 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00028 0.00000 -0.00004 0.00000 0.00000 21 6D+2 0.00000 -0.00027 0.00000 0.00002 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00005 23 2 Cl 1S -0.00056 -0.00056 -0.00001 -0.00001 0.00000 24 2S -0.00151 -0.00151 -0.00004 -0.00004 0.00000 25 3S 0.00241 0.00242 0.00005 0.00006 0.00000 26 4S 0.00281 0.00278 0.00009 0.00006 0.00000 27 5S 0.00012 0.00017 -0.00003 0.00003 0.00000 28 6S -0.00064 -0.00066 0.00004 -0.00008 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.87258 30 7PY 0.78350 0.78351 0.38333 0.38333 0.00000 31 7PZ -0.38316 -0.38315 0.78384 0.78385 0.00000 32 8PX 0.00000 0.00000 0.00000 0.00000 0.23588 33 8PY 0.21186 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0.00001 -0.00001 0.00000 54 2S 0.00151 -0.00151 0.00004 -0.00004 0.00000 55 3S -0.00241 0.00242 -0.00005 0.00006 0.00000 56 4S -0.00281 0.00278 -0.00009 0.00006 0.00000 57 5S -0.00012 0.00017 0.00003 0.00003 0.00000 58 6S 0.00064 -0.00066 -0.00004 -0.00008 0.00000 59 7PX 0.00000 0.00000 0.00000 0.00000 -0.87258 60 7PY 0.78350 -0.78351 0.38333 -0.38333 0.00000 61 7PZ 0.38316 -0.38315 -0.78384 0.78385 0.00000 62 8PX 0.00000 0.00000 0.00000 0.00000 -0.23588 63 8PY 0.21186 -0.21186 0.10362 -0.10362 0.00000 64 8PZ 0.10361 -0.10361 -0.21189 0.21189 0.00000 65 9PX 0.00000 0.00000 0.00000 0.00000 -0.03681 66 9PY 0.03366 -0.03368 0.01618 -0.01617 0.00000 67 9PZ 0.01649 -0.01649 -0.03312 0.03312 0.00000 68 10PX 0.00000 0.00000 0.00000 0.00000 0.00048 69 10PY -0.00027 0.00034 -0.00021 0.00020 0.00000 70 10PZ -0.00017 0.00018 0.00046 -0.00046 0.00000 71 11PX 0.00000 0.00000 0.00000 0.00000 0.00010 72 11PY 0.00008 -0.00024 -0.00009 -0.00002 0.00000 73 11PZ 0.00015 -0.00004 0.00005 -0.00005 0.00000 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63 8PY 0.00000 0.00000 0.00000 0.00000 -0.72158 64 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 9PX 0.00000 0.00000 0.00000 -0.01833 0.00000 66 9PY 0.00000 0.00000 0.00000 0.00000 -0.00294 67 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10PX 0.00000 0.00000 0.00000 -0.04691 0.00000 69 10PY 0.00000 0.00000 0.00000 0.00000 -0.03306 70 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 11PX 0.00000 0.00000 0.00000 -0.00665 0.00000 72 11PY 0.00000 0.00000 0.00000 0.00000 -0.00308 73 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 12S 0.02249 -0.07177 -0.09724 0.00000 0.00000 75 12PX 0.00000 0.00000 0.00000 0.00020 0.00000 76 12PY 0.00000 0.00000 0.00000 0.00000 0.00021 77 12PZ 0.00000 0.00000 0.00000 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 61 62 63 64 65 61 7PZ 3.27028 62 8PX 0.00000 0.23726 63 8PY 0.00000 0.00000 0.23400 64 8PZ -0.72949 0.00000 0.00000 0.23617 65 9PX 0.00000 -0.00152 0.00000 0.00000 0.14466 66 9PY 0.00000 0.00000 0.00008 0.00000 0.00000 67 9PZ -0.01326 0.00000 0.00000 -0.00098 0.00000 68 10PX 0.00000 -0.01253 0.00000 0.00000 0.22535 69 10PY 0.00000 0.00000 -0.00896 0.00000 0.00000 70 10PZ -0.04278 0.00000 0.00000 -0.01145 0.00000 71 11PX 0.00000 -0.00244 0.00000 0.00000 0.05029 72 11PY 0.00000 0.00000 -0.00114 0.00000 0.00000 73 11PZ -0.00556 0.00000 0.00000 -0.00204 0.00000 74 12S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12PX 0.00000 0.00008 0.00000 0.00000 -0.00169 76 12PY 0.00000 0.00000 0.00009 0.00000 0.00000 77 12PZ 0.00031 0.00000 0.00000 0.00012 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 0.11030 67 9PZ 0.00000 0.13311 68 10PX 0.00000 0.00000 0.65588 69 10PY 0.15819 0.00000 0.00000 0.43088 70 10PZ 0.00000 0.20483 0.00000 0.00000 0.59169 71 11PX 0.00000 0.00000 0.25724 0.00000 0.00000 72 11PY 0.02331 0.00000 0.00000 0.11384 0.00000 73 11PZ 0.00000 0.04190 0.00000 0.00000 0.21392 74 12S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12PX 0.00000 0.00000 -0.01051 0.00000 0.00000 76 12PY -0.00181 0.00000 0.00000 -0.01009 0.00000 77 12PZ 0.00000 -0.00264 0.00000 0.00000 -0.01612 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 0.26479 72 11PY 0.00000 0.08769 73 11PZ 0.00000 0.00000 0.20355 74 12S 0.00000 0.00000 0.00000 0.09586 75 12PX -0.01561 0.00000 0.00000 0.00000 0.00241 76 12PY 0.00000 -0.00911 0.00000 0.00000 0.00000 77 12PZ 0.00000 0.00000 -0.02313 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 0.00862 77 12PZ 0.00000 0.00680 78 13D 0 0.00000 0.00000 0.00134 79 13D+1 0.00000 0.00000 0.00000 0.00096 80 13D-1 0.00000 0.00000 0.00000 0.00000 0.00400 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 0.00339 82 13D-2 0.00000 0.00391 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.10397 0.55255 0.55142 0.00113 2 2S 0.88592 0.44210 0.44382 -0.00172 3 2PX 0.23621 0.21055 0.02566 0.18489 4 2PY 0.16035 0.08018 0.08018 0.00000 5 2PZ 0.16173 0.13193 0.02980 0.10213 6 3S 0.82798 0.47499 0.35299 0.12200 7 3PX 0.51601 0.44146 0.07455 0.36691 8 3PY 0.44537 0.22268 0.22268 0.00000 9 3PZ 0.39356 0.30608 0.08749 0.21859 10 4S 0.61296 0.38714 0.22582 0.16132 11 4PX 0.39683 0.33037 0.06646 0.26391 12 4PY 0.10346 0.05173 0.05173 0.00000 13 4PZ 0.27057 0.20192 0.06865 0.13326 14 5S 0.25813 0.15075 0.10738 0.04337 15 5PX -0.00215 0.00317 -0.00532 0.00849 16 5PY 0.12004 0.06002 0.06002 0.00000 17 5PZ 0.00935 0.00410 0.00525 -0.00115 18 6D 0 0.01086 0.00556 0.00529 0.00027 19 6D+1 0.00437 0.00205 0.00232 -0.00027 20 6D-1 0.02509 0.01254 0.01254 0.00000 21 6D+2 0.01588 0.00981 0.00607 0.00374 22 6D-2 0.01441 0.00721 0.00721 0.00000 23 2 Cl 1S 0.77730 0.38866 0.38864 0.00002 24 2S 1.18768 0.59382 0.59385 -0.00003 25 3S 0.89262 0.44644 0.44618 0.00027 26 4S 1.09080 0.54527 0.54553 -0.00026 27 5S 1.03535 0.51931 0.51604 0.00328 28 6S 0.99415 0.49565 0.49851 -0.00286 29 7PX 2.48501 1.24485 1.24016 0.00469 30 7PY 2.46473 1.23292 1.23181 0.00112 31 7PZ 2.47850 1.24242 1.23608 0.00634 32 8PX -0.51248 -0.25788 -0.25460 -0.00328 33 8PY -0.49913 -0.24996 -0.24917 -0.00079 34 8PZ -0.50813 -0.25628 -0.25185 -0.00444 35 9PX 0.39810 0.20916 0.18894 0.02021 36 9PY 0.32050 0.16262 0.15788 0.00474 37 9PZ 0.37230 0.19970 0.17259 0.02711 38 10PX 1.06580 0.55665 0.50915 0.04750 39 10PY 0.80607 0.40813 0.39793 0.01020 40 10PZ 0.98779 0.52766 0.46012 0.06754 41 11PX 0.49284 0.25106 0.24178 0.00928 42 11PY 0.20224 0.09885 0.10339 -0.00453 43 11PZ 0.42095 0.21439 0.20656 0.00783 44 12S -0.18895 -0.09899 -0.08995 -0.00904 45 12PX -0.02506 -0.01258 -0.01248 -0.00010 46 12PY -0.02510 -0.01319 -0.01192 -0.00127 47 12PZ -0.03946 -0.01948 -0.01998 0.00050 48 13D 0 0.00362 0.00236 0.00126 0.00110 49 13D+1 0.00256 0.00231 0.00025 0.00207 50 13D-1 0.01278 0.00717 0.00561 0.00157 51 13D+2 0.01079 0.00546 0.00533 0.00013 52 13D-2 0.01038 0.00902 0.00135 0.00767 53 3 Cl 1S 0.77730 0.38866 0.38864 0.00002 54 2S 1.18768 0.59382 0.59385 -0.00003 55 3S 0.89262 0.44644 0.44618 0.00027 56 4S 1.09080 0.54527 0.54553 -0.00026 57 5S 1.03535 0.51931 0.51604 0.00328 58 6S 0.99415 0.49565 0.49851 -0.00286 59 7PX 2.48501 1.24485 1.24016 0.00469 60 7PY 2.46473 1.23292 1.23181 0.00112 61 7PZ 2.47850 1.24242 1.23608 0.00634 62 8PX -0.51248 -0.25788 -0.25460 -0.00328 63 8PY -0.49913 -0.24996 -0.24917 -0.00079 64 8PZ -0.50813 -0.25628 -0.25185 -0.00444 65 9PX 0.39810 0.20916 0.18894 0.02021 66 9PY 0.32050 0.16262 0.15788 0.00474 67 9PZ 0.37230 0.19970 0.17259 0.02711 68 10PX 1.06580 0.55665 0.50915 0.04750 69 10PY 0.80607 0.40813 0.39793 0.01020 70 10PZ 0.98779 0.52766 0.46012 0.06754 71 11PX 0.49284 0.25106 0.24178 0.00928 72 11PY 0.20224 0.09885 0.10339 -0.00453 73 11PZ 0.42095 0.21439 0.20656 0.00783 74 12S -0.18895 -0.09899 -0.08995 -0.00904 75 12PX -0.02506 -0.01258 -0.01248 -0.00010 76 12PY -0.02510 -0.01319 -0.01192 -0.00127 77 12PZ -0.03946 -0.01948 -0.01998 0.00050 78 13D 0 0.00362 0.00236 0.00126 0.00110 79 13D+1 0.00256 0.00231 0.00025 0.00207 80 13D-1 0.01278 0.00717 0.00561 0.00157 81 13D+2 0.01079 0.00546 0.00533 0.00013 82 13D-2 0.01038 0.00902 0.00135 0.00767 Electronic spatial extent (au): = 359.0765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4087 Tot= 0.4087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4831 YY= -29.1189 ZZ= -31.0610 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9287 YY= 1.4354 ZZ= -0.5067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5617 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1656 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.9189 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.0271 YYYY= -353.8551 ZZZZ= -53.1399 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.4651 XXZZ= -15.3483 YYZZ= -70.2647 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.140594430656D+02 E-N=-2.503920887014D+03 KE= 9.561660441987D+02 Symmetry A1 KE= 4.478984821763D+02 Symmetry A2 KE= 4.599525057611D+01 Symmetry B1 KE= 4.695965431775D+01 Symmetry B2 KE= 4.153126571285D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.60279 137.00578 2 (A1)--O -101.60279 137.00587 3 (A1)--O -10.28983 15.97532 4 (B2)--O -9.51602 21.49847 5 (A1)--O -9.51600 21.49868 6 (B2)--O -7.28038 20.53495 7 (A1)--O -7.28038 20.53503 8 (B2)--O -7.27105 20.55164 9 (A1)--O -7.27105 20.55172 10 (A2)--O -7.27034 20.55282 11 (B1)--O -7.27034 20.55275 12 (A1)--O -0.92923 2.74215 13 (B2)--O -0.87383 3.18538 14 (A1)--O -0.59583 2.57932 15 (B2)--O -0.48368 2.36264 16 (A1)--O -0.41150 2.04761 17 (B1)--O -0.40869 2.04465 18 (A2)--O -0.35821 2.44480 19 (B2)--O -0.35211 2.51747 20 (A1)--O -0.14625 2.02710 21 (B1)--O -0.09765 1.76485 22 (A1)--V -0.01623 1.96207 23 (A1)--V 0.01534 0.45239 24 (B2)--V 0.02476 0.57878 25 (A1)--V 0.05680 0.32653 26 (B1)--V 0.05790 0.32831 27 (B2)--V 0.07342 0.75133 28 (A2)--V 0.09088 0.32926 29 (A1)--V 0.09637 0.57695 30 (A1)--V 0.10226 0.52215 31 (B2)--V 0.11158 1.15674 32 (B1)--V 0.11445 0.27280 33 (B2)--V 0.12258 0.51042 34 (A1)--V 0.15721 0.48679 35 (B2)--V 0.19527 0.69625 36 (A1)--V 0.39168 1.65084 37 (B2)--V 0.41560 1.62379 38 (B1)--V 0.42957 1.50485 39 (A1)--V 0.43296 1.53308 40 (B2)--V 0.45813 1.48580 41 (A2)--V 0.46338 1.56913 42 (B2)--V 0.49645 1.65298 43 (A1)--V 0.51714 1.66209 44 (B1)--V 0.53109 1.62062 45 (A1)--V 0.64428 2.23516 46 (A2)--V 0.68687 2.34992 47 (A1)--V 0.80159 2.61742 48 (B1)--V 0.80566 2.51780 49 (A2)--V 0.82248 2.62708 50 (B2)--V 0.82480 2.63632 51 (A1)--V 0.85259 2.83214 52 (B2)--V 0.87137 3.14077 53 (B1)--V 0.87139 2.48001 54 (A1)--V 0.88892 2.79603 55 (B2)--V 0.92404 2.71420 56 (A1)--V 1.12596 3.54450 57 (B2)--V 1.16703 3.74162 58 (B1)--V 1.37609 2.51768 59 (A1)--V 1.43914 2.81335 60 (A2)--V 1.50785 2.94441 61 (B2)--V 1.81155 3.98824 62 (A1)--V 1.87616 4.43623 63 (B1)--V 2.19977 8.38075 64 (B2)--V 2.22900 8.35185 65 (A2)--V 2.24766 8.35040 66 (A1)--V 2.25955 8.13471 67 (B2)--V 2.33456 8.27484 68 (A1)--V 2.42822 8.04414 69 (B1)--V 2.67091 6.38967 70 (A1)--V 2.77984 6.41286 71 (B2)--V 3.12872 6.87693 72 (A1)--V 9.62824 37.21310 73 (B2)--V 9.71137 37.22699 74 (A1)--V 23.24426 59.93451 75 (B1)--V 25.74740 43.93794 76 (B2)--V 25.76883 43.98961 77 (A1)--V 25.79318 44.05208 78 (A2)--V 25.79881 44.05200 79 (B2)--V 26.05169 44.69203 80 (A1)--V 26.25014 45.24994 81 (A1)--V 215.60895 553.00640 82 (B2)--V 215.68713 553.09197 Total kinetic energy from orbitals= 9.599579860041D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.74715 419.97199 149.85644 140.08758 2 Cl(35) 0.09526 20.88319 7.45164 6.96588 3 Cl(35) 0.09526 20.88319 7.45164 6.96588 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.906479 -0.970261 0.063782 2 Atom 0.113737 -0.572294 0.458557 3 Atom 0.113737 -0.572294 0.458557 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.580114 3 Atom 0.000000 0.000000 0.580114 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9703 -130.200 -46.459 -43.430 0.0000 1.0000 0.0000 1 C(13) Bbb 0.0638 8.559 3.054 2.855 0.0000 0.0000 1.0000 Bcc 0.9065 121.641 43.404 40.575 1.0000 0.0000 0.0000 Baa -0.8329 -43.591 -15.554 -14.540 0.0000 0.9122 0.4098 2 Cl(35) Bbb 0.1137 5.953 2.124 1.986 1.0000 0.0000 0.0000 Bcc 0.7191 37.638 13.430 12.555 0.0000 -0.4098 0.9122 Baa -0.8329 -43.591 -15.554 -14.540 0.0000 0.9122 -0.4098 3 Cl(35) Bbb 0.1137 5.953 2.124 1.986 1.0000 0.0000 0.0000 Bcc 0.7191 37.638 13.430 12.555 0.0000 0.4098 0.9122 --------------------------------------------------------------------------------- ******************************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) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 2 C 1 S Val( 2S) 1.27097 3 C 1 S Ryd( 3S) 0.00553 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 1.17205 7 C 1 px Ryd( 3p) 0.00114 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.79368 11 C 1 py Ryd( 3p) 0.01243 12 C 1 py Ryd( 4p) 0.00014 13 C 1 py Ryd( 5p) 0.00010 14 C 1 pz Val( 2p) 0.87064 15 C 1 pz Ryd( 3p) 0.00276 16 C 1 pz Ryd( 4p) 0.00019 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00191 19 C 1 dxz Ryd( 3d) 0.00122 20 C 1 dyz Ryd( 3d) 0.00333 21 C 1 dx2y2 Ryd( 3d) 0.00246 22 C 1 dz2 Ryd( 3d) 0.00208 23 Cl 2 S Cor( 1S) 2.00000 24 Cl 2 S Cor( 2S) 1.99957 25 Cl 2 S Val( 3S) 1.84359 26 Cl 2 S Ryd( 4S) 0.00576 27 Cl 2 S Ryd( 5S) 0.00055 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.99999 31 Cl 2 px Val( 3p) 1.90174 32 Cl 2 px Ryd( 4p) 0.00525 33 Cl 2 px Ryd( 5p) 0.00010 34 Cl 2 px Ryd( 6p) 0.00002 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 1.99991 37 Cl 2 py Val( 3p) 1.40181 38 Cl 2 py Ryd( 4p) 0.00488 39 Cl 2 py Ryd( 5p) 0.00020 40 Cl 2 py Ryd( 6p) 0.00004 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 1.99995 43 Cl 2 pz Val( 3p) 1.75007 44 Cl 2 pz Ryd( 4p) 0.00287 45 Cl 2 pz Ryd( 5p) 0.00015 46 Cl 2 pz Ryd( 6p) 0.00002 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00379 49 Cl 2 dxz Ryd( 3d) 0.00094 50 Cl 2 dyz Ryd( 3d) 0.00400 51 Cl 2 dx2y2 Ryd( 3d) 0.00335 52 Cl 2 dz2 Ryd( 3d) 0.00127 53 Cl 3 S Cor( 1S) 2.00000 54 Cl 3 S Cor( 2S) 1.99957 55 Cl 3 S Val( 3S) 1.84359 56 Cl 3 S Ryd( 4S) 0.00576 57 Cl 3 S Ryd( 5S) 0.00055 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.99999 61 Cl 3 px Val( 3p) 1.90174 62 Cl 3 px Ryd( 4p) 0.00525 63 Cl 3 px Ryd( 5p) 0.00010 64 Cl 3 px Ryd( 6p) 0.00002 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 1.99991 67 Cl 3 py Val( 3p) 1.40181 68 Cl 3 py Ryd( 4p) 0.00488 69 Cl 3 py Ryd( 5p) 0.00020 70 Cl 3 py Ryd( 6p) 0.00004 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 1.99995 73 Cl 3 pz Val( 3p) 1.75007 74 Cl 3 pz Ryd( 4p) 0.00287 75 Cl 3 pz Ryd( 5p) 0.00015 76 Cl 3 pz Ryd( 6p) 0.00002 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00379 79 Cl 3 dxz Ryd( 3d) 0.00094 80 Cl 3 dyz Ryd( 3d) 0.00400 81 Cl 3 dx2y2 Ryd( 3d) 0.00335 82 Cl 3 dz2 Ryd( 3d) 0.00127 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.14036 1.99962 4.10735 0.03339 6.14036 Cl 2 0.07018 9.99942 6.89720 0.03319 16.92982 Cl 3 0.07018 9.99942 6.89720 0.03319 16.92982 ======================================================================= * Total * 0.00000 21.99846 17.90176 0.09978 40.00000 Natural Population -------------------------------------------------------- Core 21.99846 ( 99.9930% of 22) Valence 17.90176 ( 99.4542% of 18) Natural Minimal Basis 39.90022 ( 99.7505% of 40) Natural Rydberg Basis 0.09978 ( 0.2495% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.27)2p( 2.84)3S( 0.01)3p( 0.02)3d( 0.01) Cl 2 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99988 2 C 1 S Val( 2S) 0.76886 3 C 1 S Ryd( 3S) 0.00489 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.98324 7 C 1 px Ryd( 3p) 0.00101 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39684 11 C 1 py Ryd( 3p) 0.00621 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.66548 15 C 1 pz Ryd( 3p) 0.00158 16 C 1 pz Ryd( 4p) 0.00011 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00068 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00144 22 C 1 dz2 Ryd( 3d) 0.00105 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99981 25 Cl 2 S Val( 3S) 0.92211 26 Cl 2 S Ryd( 4S) 0.00453 27 Cl 2 S Ryd( 5S) 0.00036 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.99800 32 Cl 2 px Ryd( 4p) 0.00504 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00001 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99996 37 Cl 2 py Val( 3p) 0.70555 38 Cl 2 py Ryd( 4p) 0.00261 39 Cl 2 py Ryd( 5p) 0.00015 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99999 43 Cl 2 pz Val( 3p) 0.93390 44 Cl 2 pz Ryd( 4p) 0.00218 45 Cl 2 pz Ryd( 5p) 0.00012 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00312 49 Cl 2 dxz Ryd( 3d) 0.00081 50 Cl 2 dyz Ryd( 3d) 0.00216 51 Cl 2 dx2y2 Ryd( 3d) 0.00171 52 Cl 2 dz2 Ryd( 3d) 0.00077 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99981 55 Cl 3 S Val( 3S) 0.92211 56 Cl 3 S Ryd( 4S) 0.00453 57 Cl 3 S Ryd( 5S) 0.00036 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.99800 62 Cl 3 px Ryd( 4p) 0.00504 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00001 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99996 67 Cl 3 py Val( 3p) 0.70555 68 Cl 3 py Ryd( 4p) 0.00261 69 Cl 3 py Ryd( 5p) 0.00015 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99999 73 Cl 3 pz Val( 3p) 0.93390 74 Cl 3 pz Ryd( 4p) 0.00218 75 Cl 3 pz Ryd( 5p) 0.00012 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00312 79 Cl 3 dxz Ryd( 3d) 0.00081 80 Cl 3 dyz Ryd( 3d) 0.00216 81 Cl 3 dx2y2 Ryd( 3d) 0.00171 82 Cl 3 dz2 Ryd( 3d) 0.00077 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.83409 0.99988 2.81442 0.01979 3.83409 Cl 2 -0.08295 4.99974 3.55956 0.02365 8.58295 Cl 3 -0.08295 4.99974 3.55956 0.02365 8.58295 ======================================================================= * Total * -1.00000 10.99937 9.93354 0.06709 21.00000 Natural Population -------------------------------------------------------- Core 10.99937 ( 99.9942% of 11) Valence 9.93354 ( 99.3354% of 10) Natural Minimal Basis 20.93291 ( 99.6805% of 21) Natural Rydberg Basis 0.06709 ( 0.3195% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.77)2p( 2.05)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91518 0.08482 11 2 0 8 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99936 ( 99.994% of 11) Valence Lewis 9.91581 ( 99.158% of 10) ================== ============================ Total Lewis 20.91518 ( 99.596% of 21) ----------------------------------------------------- Valence non-Lewis 0.04677 ( 0.223% of 21) Rydberg non-Lewis 0.03806 ( 0.181% of 21) ================== ============================ Total non-Lewis 0.08482 ( 0.404% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99810) BD ( 1) C 1 -Cl 2 ( 41.13%) 0.6413* C 1 s( 20.60%)p 3.84( 79.10%)d 0.01( 0.30%) 0.0000 0.4517 -0.0444 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7031 -0.0628 -0.0023 -0.0008 -0.5410 0.0062 0.0055 -0.0004 0.0000 0.0000 -0.0418 -0.0346 0.0043 ( 58.87%) 0.7673*Cl 2 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 0.4278 -0.0600 0.0075 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 0.3347 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0368 -0.0515 -0.0220 2. (0.99810) BD ( 1) C 1 -Cl 3 ( 41.13%) 0.6413* C 1 s( 20.60%)p 3.84( 79.10%)d 0.01( 0.30%) 0.0000 -0.4517 0.0444 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.7031 -0.0628 -0.0023 -0.0008 0.5410 -0.0062 -0.0055 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 58.87%) 0.7673*Cl 3 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 -0.4278 0.0600 -0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3347 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0515 0.0220 3. (0.99988) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99980) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) 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 7. (0.99996) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99980) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) 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 12. (0.99996) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99130) LP ( 1) C 1 s( 59.17%)p 0.69( 40.81%)d 0.00( 0.02%) 0.0001 0.7680 0.0428 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6379 0.0332 0.0072 0.0041 0.0000 0.0000 0.0000 0.0015 -0.0150 15. (0.98469) LP ( 2) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0319 0.0041 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0000 0.0000 0.0000 16. (0.99908) LP ( 1)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0318 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0023 0.0000 0.0000 0.0000 17. (0.99824) LP ( 2)Cl 2 s( 72.47%)p 0.38( 27.51%)d 0.00( 0.01%) 0.0000 -0.0002 0.8510 0.0209 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2483 -0.0170 0.0010 0.0017 0.0002 -0.0001 -0.4617 -0.0013 -0.0005 -0.0002 -0.0001 0.0000 0.0000 0.0101 0.0059 0.0004 18. (0.97449) LP ( 3)Cl 2 s( 9.21%)p 9.85( 90.75%)d 0.00( 0.03%) 0.0000 -0.0004 0.3033 -0.0106 -0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.4856 0.0072 0.0051 0.0005 0.0002 -0.0002 0.8193 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 -0.0092 0.0089 0.0127 19. (0.99908) LP ( 1)Cl 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0318 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0023 0.0000 0.0000 0.0000 20. (0.99824) LP ( 2)Cl 3 s( 72.47%)p 0.38( 27.51%)d 0.00( 0.01%) 0.0000 -0.0002 0.8510 0.0209 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.2483 0.0170 -0.0010 -0.0017 -0.0002 -0.0001 -0.4617 -0.0013 -0.0005 -0.0002 -0.0001 0.0000 0.0000 -0.0101 0.0059 0.0004 21. (0.97449) LP ( 3)Cl 3 s( 9.21%)p 9.85( 90.75%)d 0.00( 0.03%) 0.0000 -0.0004 0.3033 -0.0106 -0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.4856 -0.0072 -0.0051 -0.0005 -0.0002 -0.0002 0.8193 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 0.0092 0.0089 0.0127 22. (0.00429) RY*( 1) C 1 s( 0.00%)p 1.00( 94.71%)d 0.06( 5.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0996 0.9653 -0.0526 -0.0512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2301 0.0000 0.0000 23. (0.00319) RY*( 2) C 1 s( 54.13%)p 0.14( 7.77%)d 0.70( 38.10%) 0.0000 0.0283 0.7351 0.0085 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0617 -0.2528 0.0894 0.0448 0.0000 0.0000 0.0000 0.4156 0.4564 24. (0.00095) RY*( 3) 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 25. (0.00047) RY*( 4) C 1 s( 0.00%)p 1.00( 20.10%)d 3.97( 79.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0349 -0.2126 0.3103 -0.2415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8939 0.0000 0.0000 26. (0.00045) RY*( 5) C 1 s( 7.03%)p 8.12( 57.08%)d 5.10( 35.89%) 0.0000 0.0105 0.2400 -0.1059 -0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.7516 0.0465 -0.0619 0.0000 0.0000 0.0000 -0.3524 -0.4844 27. (0.00027) RY*( 6) C 1 s( 0.00%)p 1.00( 8.78%)d10.39( 91.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 0.1872 0.2135 0.0840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9551 0.0000 0.0000 0.0000 28. (0.00003) RY*( 7) C 1 s( 65.54%)p 0.16( 10.27%)d 0.37( 24.19%) 29. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 85.55%)d 0.17( 14.45%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 95.59%)d 0.05( 4.41%) 32. (0.00000) RY*(11) C 1 s( 1.95%)p49.97( 97.20%)d 0.44( 0.86%) 33. (0.00000) RY*(12) C 1 s( 2.20%)p44.35( 97.49%)d 0.14( 0.31%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 35. (0.00000) RY*(14) C 1 s( 99.71%)p 0.00( 0.04%)d 0.00( 0.26%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 96.32%)d 0.04( 3.68%) 37. (0.00000) RY*(16) C 1 s( 59.24%)p 0.30( 18.00%)d 0.38( 22.76%) 38. (0.00000) RY*(17) C 1 s( 9.85%)p 1.30( 12.78%)d 7.85( 77.36%) 39. (0.00792) RY*( 1)Cl 2 s( 0.00%)p 1.00( 51.25%)d 0.95( 48.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7139 -0.0358 0.0361 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6214 -0.3184 0.0000 0.0000 0.0000 40. (0.00526) RY*( 2)Cl 2 s( 37.38%)p 0.95( 35.46%)d 0.73( 27.16%) 0.0000 0.0000 0.0041 0.5901 0.1598 0.0039 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 -0.0883 -0.0935 0.0134 -0.0128 0.0000 0.0209 -0.5663 0.1277 0.0074 -0.0014 0.0000 0.0000 -0.4599 0.0044 0.2450 41. (0.00084) RY*( 3)Cl 2 s( 21.55%)p 2.88( 62.02%)d 0.76( 16.43%) 0.0000 0.0000 -0.0152 0.0683 0.4589 -0.0029 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0605 0.7773 -0.0772 -0.0604 -0.0113 0.0000 -0.0270 0.0096 -0.0319 -0.0218 0.0172 0.0000 0.0000 -0.0223 -0.3518 -0.2002 42. (0.00008) RY*( 4)Cl 2 s( 9.37%)p 6.50( 60.90%)d 3.17( 29.73%) 43. (0.00005) RY*( 5)Cl 2 s( 0.00%)p 1.00( 86.63%)d 0.15( 13.37%) 44. (0.00001) RY*( 6)Cl 2 s( 23.86%)p 1.15( 27.36%)d 2.04( 48.79%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 47. (0.00000) RY*( 9)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 48. (0.00000) RY*(10)Cl 2 s( 3.02%)p30.97( 93.39%)d 1.19( 3.60%) 49. (0.00000) RY*(11)Cl 2 s( 4.08%)p22.67( 92.45%)d 0.85( 3.47%) 50. (0.00000) RY*(12)Cl 2 s( 0.11%)p99.99( 99.73%)d 1.39( 0.16%) 51. (0.00001) RY*(13)Cl 2 s( 31.47%)p 2.07( 65.29%)d 0.10( 3.24%) 52. (0.00000) RY*(14)Cl 2 s( 19.28%)p 3.22( 62.14%)d 0.96( 18.57%) 53. (0.00000) RY*(15)Cl 2 s( 0.78%)p99.99( 98.70%)d 0.66( 0.51%) 54. (0.00000) RY*(16)Cl 2 s( 0.08%)p99.99( 99.86%)d 0.63( 0.05%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 44.65%)d 1.24( 55.35%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) 57. (0.00000) RY*(19)Cl 2 s( 98.48%)p 0.01( 1.26%)d 0.00( 0.26%) 58. (0.00000) RY*(20)Cl 2 s( 38.44%)p 0.01( 0.41%)d 1.59( 61.15%) 59. (0.00000) RY*(21)Cl 2 s( 11.73%)p 0.16( 1.88%)d 7.36( 86.38%) 60. (0.00792) RY*( 1)Cl 3 s( 0.00%)p 1.00( 51.25%)d 0.95( 48.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7139 -0.0358 0.0361 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6214 -0.3184 0.0000 0.0000 0.0000 61. (0.00526) RY*( 2)Cl 3 s( 37.38%)p 0.95( 35.46%)d 0.73( 27.16%) 0.0000 0.0000 0.0041 0.5901 0.1598 0.0039 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0883 0.0935 -0.0134 0.0128 0.0000 0.0209 -0.5663 0.1277 0.0074 -0.0014 0.0000 0.0000 0.4599 0.0044 0.2450 62. (0.00084) RY*( 3)Cl 3 s( 21.55%)p 2.88( 62.02%)d 0.76( 16.43%) 0.0000 0.0000 -0.0152 0.0683 0.4589 -0.0029 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0605 -0.7773 0.0772 0.0604 0.0113 0.0000 -0.0270 0.0096 -0.0319 -0.0218 0.0172 0.0000 0.0000 0.0223 -0.3518 -0.2002 63. (0.00008) RY*( 4)Cl 3 s( 9.37%)p 6.50( 60.90%)d 3.17( 29.73%) 64. (0.00005) RY*( 5)Cl 3 s( 0.00%)p 1.00( 86.63%)d 0.15( 13.37%) 65. (0.00001) RY*( 6)Cl 3 s( 23.86%)p 1.15( 27.36%)d 2.04( 48.79%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 68. (0.00000) RY*( 9)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 69. (0.00000) RY*(10)Cl 3 s( 3.02%)p30.97( 93.39%)d 1.19( 3.60%) 70. (0.00000) RY*(11)Cl 3 s( 4.08%)p22.67( 92.45%)d 0.85( 3.47%) 71. (0.00000) RY*(12)Cl 3 s( 0.11%)p99.99( 99.73%)d 1.39( 0.16%) 72. (0.00001) RY*(13)Cl 3 s( 31.47%)p 2.07( 65.29%)d 0.10( 3.24%) 73. (0.00000) RY*(14)Cl 3 s( 19.28%)p 3.22( 62.14%)d 0.96( 18.57%) 74. (0.00000) RY*(15)Cl 3 s( 0.78%)p99.99( 98.70%)d 0.66( 0.51%) 75. (0.00000) RY*(16)Cl 3 s( 0.08%)p99.99( 99.86%)d 0.63( 0.05%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 44.65%)d 1.24( 55.35%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) 78. (0.00000) RY*(19)Cl 3 s( 98.48%)p 0.01( 1.26%)d 0.00( 0.26%) 79. (0.00000) RY*(20)Cl 3 s( 38.44%)p 0.01( 0.41%)d 1.59( 61.15%) 80. (0.00000) RY*(21)Cl 3 s( 11.73%)p 0.16( 1.88%)d 7.36( 86.38%) 81. (0.02338) BD*( 1) C 1 -Cl 2 ( 58.87%) 0.7673* C 1 s( 20.60%)p 3.84( 79.10%)d 0.01( 0.30%) 0.0000 0.4517 -0.0444 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7031 -0.0628 -0.0023 -0.0008 -0.5410 0.0062 0.0055 -0.0004 0.0000 0.0000 -0.0418 -0.0346 0.0043 ( 41.13%) -0.6413*Cl 2 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 0.4278 -0.0600 0.0075 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 0.3347 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0368 -0.0515 -0.0220 82. (0.02338) BD*( 1) C 1 -Cl 3 ( 58.87%) 0.7673* C 1 s( 20.60%)p 3.84( 79.10%)d 0.01( 0.30%) 0.0000 -0.4517 0.0444 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.7031 -0.0628 -0.0023 -0.0008 0.5410 -0.0062 -0.0055 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 41.13%) -0.6413*Cl 3 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 -0.4278 0.0600 -0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3347 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0515 0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 129.7 90.0 13.7 67.8 270.0 3.8 2. BD ( 1) C 1 -Cl 3 116.0 270.0 129.7 270.0 13.7 67.8 90.0 3.8 14. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) C 1 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 1)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 153.2 90.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 30.9 90.0 -- -- -- -- 19. LP ( 1)Cl 3 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 153.2 270.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 30.9 270.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99810 2. BD ( 1) C 1 -Cl 3 0.99810 3. CR ( 1) C 1 0.99988 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99980 6. CR ( 3)Cl 2 1.00000 7. CR ( 4)Cl 2 0.99996 8. CR ( 5)Cl 2 0.99999 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99980 11. CR ( 3)Cl 3 1.00000 12. CR ( 4)Cl 3 0.99996 13. CR ( 5)Cl 3 0.99999 14. LP ( 1) C 1 0.99130 15. LP ( 2) C 1 0.98469 16. LP ( 1)Cl 2 0.99908 17. LP ( 2)Cl 2 0.99824 18. LP ( 3)Cl 2 0.97449 19. LP ( 1)Cl 3 0.99908 20. LP ( 2)Cl 3 0.99824 21. LP ( 3)Cl 3 0.97449 22. RY*( 1) C 1 0.00429 23. RY*( 2) C 1 0.00319 24. RY*( 3) C 1 0.00095 25. RY*( 4) C 1 0.00047 26. RY*( 5) C 1 0.00045 27. RY*( 6) C 1 0.00027 28. RY*( 7) C 1 0.00003 29. RY*( 8) C 1 0.00002 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00792 40. RY*( 2)Cl 2 0.00526 41. RY*( 3)Cl 2 0.00084 42. RY*( 4)Cl 2 0.00008 43. RY*( 5)Cl 2 0.00005 44. RY*( 6)Cl 2 0.00001 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00792 61. RY*( 2)Cl 3 0.00526 62. RY*( 3)Cl 3 0.00084 63. RY*( 4)Cl 3 0.00008 64. RY*( 5)Cl 3 0.00005 65. RY*( 6)Cl 3 0.00001 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.02338 82. BD*( 1) C 1 -Cl 3 0.02338 ------------------------------- Total Lewis 20.91518 ( 99.5961%) Valence non-Lewis 0.04677 ( 0.2227%) Rydberg non-Lewis 0.03806 ( 0.1812%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99974 2 C 1 S Val( 2S) 0.50211 3 C 1 S Ryd( 3S) 0.00064 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.18881 7 C 1 px Ryd( 3p) 0.00013 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39684 11 C 1 py Ryd( 3p) 0.00621 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.20516 15 C 1 pz Ryd( 3p) 0.00118 16 C 1 pz Ryd( 4p) 0.00007 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00054 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00102 22 C 1 dz2 Ryd( 3d) 0.00104 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99976 25 Cl 2 S Val( 3S) 0.92148 26 Cl 2 S Ryd( 4S) 0.00123 27 Cl 2 S Ryd( 5S) 0.00020 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.90374 32 Cl 2 px Ryd( 4p) 0.00020 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99995 37 Cl 2 py Val( 3p) 0.69626 38 Cl 2 py Ryd( 4p) 0.00228 39 Cl 2 py Ryd( 5p) 0.00006 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99997 43 Cl 2 pz Val( 3p) 0.81617 44 Cl 2 pz Ryd( 4p) 0.00069 45 Cl 2 pz Ryd( 5p) 0.00003 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00067 49 Cl 2 dxz Ryd( 3d) 0.00012 50 Cl 2 dyz Ryd( 3d) 0.00184 51 Cl 2 dx2y2 Ryd( 3d) 0.00164 52 Cl 2 dz2 Ryd( 3d) 0.00050 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99976 55 Cl 3 S Val( 3S) 0.92148 56 Cl 3 S Ryd( 4S) 0.00123 57 Cl 3 S Ryd( 5S) 0.00020 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.90374 62 Cl 3 px Ryd( 4p) 0.00020 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99995 67 Cl 3 py Val( 3p) 0.69626 68 Cl 3 py Ryd( 4p) 0.00228 69 Cl 3 py Ryd( 5p) 0.00006 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99997 73 Cl 3 pz Val( 3p) 0.81617 74 Cl 3 pz Ryd( 4p) 0.00069 75 Cl 3 pz Ryd( 5p) 0.00003 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00067 79 Cl 3 dxz Ryd( 3d) 0.00012 80 Cl 3 dyz Ryd( 3d) 0.00184 81 Cl 3 dx2y2 Ryd( 3d) 0.00164 82 Cl 3 dz2 Ryd( 3d) 0.00050 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.69373 0.99974 1.29293 0.01360 2.30627 Cl 2 0.15313 4.99968 3.33764 0.00955 8.34687 Cl 3 0.15313 4.99968 3.33764 0.00955 8.34687 ======================================================================= * Total * 1.00000 10.99909 7.96821 0.03269 19.00000 Natural Population -------------------------------------------------------- Core 10.99909 ( 99.9918% of 11) Valence 7.96821 ( 99.6026% of 8) Natural Minimal Basis 18.96731 ( 99.8279% of 19) Natural Rydberg Basis 0.03269 ( 0.1721% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.50)2p( 0.79)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.42) Cl 3 [core]3S( 0.92)3p( 2.42) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 18.59552 0.40448 11 2 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99909 ( 99.992% of 11) Valence Lewis 7.59643 ( 94.955% of 8) ================== ============================ Total Lewis 18.59552 ( 97.871% of 19) ----------------------------------------------------- Valence non-Lewis 0.39556 ( 2.082% of 19) Rydberg non-Lewis 0.00892 ( 0.047% of 19) ================== ============================ Total non-Lewis 0.40448 ( 2.129% of 19) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99540) BD ( 1) C 1 -Cl 2 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7035 -0.0605 -0.0015 -0.0017 -0.1619 0.0205 0.0069 0.0011 0.0000 0.0000 -0.0383 -0.0298 -0.0059 ( 54.06%) 0.7352*Cl 2 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7733 0.0584 0.0072 -0.0001 -0.0003 0.0000 0.4897 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 -0.0527 -0.0508 -0.0132 2. (0.99540) BD ( 1) C 1 -Cl 3 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7035 0.0605 0.0015 0.0017 -0.1619 0.0205 0.0069 0.0011 0.0000 0.0000 0.0383 -0.0298 -0.0059 ( 54.06%) 0.7352*Cl 3 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7733 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4897 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0527 -0.0508 -0.0132 3. (0.99974) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99976) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99995) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99997) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99976) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.18948) LP*( 1) C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0257 -0.0032 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0534 0.0000 0.0000 0.0000 15. (0.18457) LP*( 2) C 1 s( 5.10%)p18.49( 94.35%)d 0.11( 0.55%) 0.0000 0.2254 -0.0145 -0.0018 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9701 0.0474 -0.0092 -0.0021 0.0000 0.0000 0.0000 -0.0196 -0.0714 16. (0.99230) LP ( 1)Cl 2 s( 81.77%)p 0.22( 18.21%)d 0.00( 0.01%) 0.0000 -0.0005 0.9042 0.0116 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.4246 -0.0110 0.0035 0.0017 0.0003 -0.0002 -0.0409 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 0.0053 0.0084 0.0051 17. (0.90595) LP ( 2)Cl 2 s( 3.15%)p30.77( 96.78%)d 0.02( 0.07%) 0.0000 -0.0005 0.1773 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.4610 -0.0041 -0.0006 0.0002 0.0002 -0.0005 -0.8690 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 0.0144 -0.0134 -0.0187 18. (0.90457) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9995 0.0114 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 0.0115 0.0000 0.0000 0.0000 19. (0.99230) LP ( 1)Cl 3 s( 81.77%)p 0.22( 18.21%)d 0.00( 0.01%) 0.0000 -0.0005 0.9042 0.0116 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.4246 0.0110 -0.0035 -0.0017 -0.0003 -0.0002 -0.0409 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 -0.0053 0.0084 0.0051 20. (0.90595) LP ( 2)Cl 3 s( 3.15%)p30.77( 96.78%)d 0.02( 0.07%) 0.0000 -0.0005 0.1773 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.4610 0.0041 0.0006 -0.0002 -0.0002 -0.0005 -0.8690 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 -0.0144 -0.0134 -0.0187 21. (0.90457) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9995 0.0114 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.0115 0.0000 0.0000 0.0000 22. (0.00425) RY*( 1) C 1 s( 0.00%)p 1.00( 94.97%)d 0.05( 5.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0952 0.9671 -0.0548 -0.0495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2242 0.0000 0.0000 23. (0.00095) RY*( 2) 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 24. (0.00047) RY*( 3) C 1 s( 16.08%)p 3.92( 63.03%)d 1.30( 20.90%) 0.0000 0.0226 0.3832 -0.1097 -0.0375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 -0.7894 0.0648 -0.0531 0.0000 0.0000 0.0000 -0.2533 -0.3805 25. (0.00046) RY*( 4) C 1 s( 0.00%)p 1.00( 19.73%)d 4.07( 80.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0312 -0.2056 0.3095 -0.2414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8960 0.0000 0.0000 26. (0.00005) RY*( 5) C 1 s( 28.12%)p 0.26( 7.37%)d 2.29( 64.51%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 85.60%)d 0.17( 14.40%) 28. (0.00000) RY*( 7) C 1 s( 99.64%)p 0.00( 0.05%)d 0.00( 0.31%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 9) C 1 s( 83.59%)p 0.20( 16.36%)d 0.00( 0.06%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(11) C 1 s( 3.61%)p26.31( 95.03%)d 0.37( 1.35%) 33. (0.00000) RY*(12) C 1 s( 0.33%)p99.99( 99.52%)d 0.45( 0.15%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*(16) C 1 s( 28.62%)p 0.15( 4.15%)d 2.35( 67.23%) 38. (0.00000) RY*(17) C 1 s( 40.44%)p 0.37( 14.80%)d 1.11( 44.76%) 39. (0.00099) RY*( 1)Cl 2 s( 16.03%)p 3.88( 62.23%)d 1.36( 21.74%) 0.0000 0.0000 -0.0135 -0.1801 0.3572 -0.0060 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0560 0.7410 -0.0299 -0.0652 -0.0059 0.0000 -0.0234 0.2373 -0.0862 -0.0200 0.0160 0.0000 0.0000 0.1782 -0.3233 -0.2848 40. (0.00022) RY*( 2)Cl 2 s( 0.00%)p 1.00( 60.60%)d 0.65( 39.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6294 -0.4477 -0.0922 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6154 -0.1238 0.0000 0.0000 0.0000 41. (0.00011) RY*( 3)Cl 2 s( 8.84%)p 4.76( 42.07%)d 5.55( 49.09%) 0.0000 0.0000 -0.0078 0.2634 -0.0850 0.1085 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.3411 -0.2181 0.2872 0.0370 0.0000 -0.0317 0.1358 0.3369 -0.1969 0.0277 0.0000 0.0000 -0.6837 0.0191 0.1520 42. (0.00001) RY*( 4)Cl 2 s( 14.37%)p 2.74( 39.43%)d 3.22( 46.21%) 43. (0.00000) RY*( 5)Cl 2 s( 78.54%)p 0.23( 18.42%)d 0.04( 3.04%) 44. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 47. (0.00000) RY*( 9)Cl 2 s( 62.99%)p 0.52( 32.67%)d 0.07( 4.34%) 48. (0.00000) RY*(10)Cl 2 s( 7.71%)p11.70( 90.18%)d 0.27( 2.11%) 49. (0.00000) RY*(11)Cl 2 s( 7.55%)p12.09( 91.35%)d 0.15( 1.10%) 50. (0.00000) RY*(12)Cl 2 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 51. (0.00001) RY*(13)Cl 2 s( 0.65%)p99.99( 97.31%)d 3.14( 2.04%) 52. (0.00000) RY*(14)Cl 2 s( 97.62%)p 0.02( 2.09%)d 0.00( 0.30%) 53. (0.00000) RY*(15)Cl 2 s( 2.33%)p41.69( 97.23%)d 0.19( 0.44%) 54. (0.00000) RY*(16)Cl 2 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 38.89%)d 1.57( 61.11%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 57. (0.00000) RY*(19)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 58. (0.00000) RY*(20)Cl 2 s( 2.45%)p 3.46( 8.45%)d36.44( 89.10%) 59. (0.00000) RY*(21)Cl 2 s( 0.66%)p29.80( 19.71%)d99.99( 79.63%) 60. (0.00099) RY*( 1)Cl 3 s( 16.03%)p 3.88( 62.23%)d 1.36( 21.74%) 0.0000 0.0000 -0.0135 -0.1801 0.3572 -0.0060 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0560 -0.7410 0.0299 0.0652 0.0059 0.0000 -0.0234 0.2373 -0.0862 -0.0200 0.0160 0.0000 0.0000 -0.1782 -0.3233 -0.2848 61. (0.00022) RY*( 2)Cl 3 s( 0.00%)p 1.00( 60.60%)d 0.65( 39.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6294 -0.4477 -0.0922 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6154 -0.1238 0.0000 0.0000 0.0000 62. (0.00011) RY*( 3)Cl 3 s( 8.84%)p 4.76( 42.07%)d 5.55( 49.09%) 0.0000 0.0000 -0.0078 0.2634 -0.0850 0.1085 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.3411 0.2181 -0.2872 -0.0370 0.0000 -0.0317 0.1358 0.3369 -0.1969 0.0277 0.0000 0.0000 0.6837 0.0191 0.1520 63. (0.00001) RY*( 4)Cl 3 s( 14.37%)p 2.74( 39.43%)d 3.22( 46.21%) 64. (0.00000) RY*( 5)Cl 3 s( 78.54%)p 0.23( 18.42%)d 0.04( 3.04%) 65. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 68. (0.00000) RY*( 9)Cl 3 s( 62.99%)p 0.52( 32.67%)d 0.07( 4.34%) 69. (0.00000) RY*(10)Cl 3 s( 7.71%)p11.70( 90.18%)d 0.27( 2.11%) 70. (0.00000) RY*(11)Cl 3 s( 7.55%)p12.09( 91.35%)d 0.15( 1.10%) 71. (0.00000) RY*(12)Cl 3 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 72. (0.00001) RY*(13)Cl 3 s( 0.65%)p99.99( 97.31%)d 3.14( 2.04%) 73. (0.00000) RY*(14)Cl 3 s( 97.62%)p 0.02( 2.09%)d 0.00( 0.30%) 74. (0.00000) RY*(15)Cl 3 s( 2.33%)p41.69( 97.23%)d 0.19( 0.44%) 75. (0.00000) RY*(16)Cl 3 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 38.89%)d 1.57( 61.11%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 78. (0.00000) RY*(19)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 79. (0.00000) RY*(20)Cl 3 s( 2.45%)p 3.46( 8.45%)d36.44( 89.10%) 80. (0.00000) RY*(21)Cl 3 s( 0.66%)p29.80( 19.71%)d99.99( 79.63%) 81. (0.01076) BD*( 1) C 1 -Cl 2 ( 54.06%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7035 -0.0605 -0.0015 -0.0017 -0.1619 0.0205 0.0069 0.0011 0.0000 0.0000 -0.0383 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 2 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7733 0.0584 0.0072 -0.0001 -0.0003 0.0000 0.4897 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 -0.0527 -0.0508 -0.0132 82. (0.01076) BD*( 1) C 1 -Cl 3 ( 54.06%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7035 0.0605 0.0015 0.0017 -0.1619 0.0205 0.0069 0.0011 0.0000 0.0000 0.0383 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 3 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7733 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4897 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0527 -0.0508 -0.0132 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 101.8 90.0 14.2 57.0 270.0 7.0 2. BD ( 1) C 1 -Cl 3 116.0 270.0 101.8 270.0 14.2 57.0 90.0 7.0 14. LP*( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 2) C 1 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 152.1 270.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 152.1 90.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99540 2. BD ( 1) C 1 -Cl 3 0.99540 3. CR ( 1) C 1 0.99974 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99976 6. CR ( 3)Cl 2 0.99999 7. CR ( 4)Cl 2 0.99995 8. CR ( 5)Cl 2 0.99997 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99976 11. CR ( 3)Cl 3 0.99999 12. CR ( 4)Cl 3 0.99995 13. CR ( 5)Cl 3 0.99997 14. LP*( 1) C 1 0.18948 15. LP*( 2) C 1 0.18457 16. LP ( 1)Cl 2 0.99230 17. LP ( 2)Cl 2 0.90595 18. LP ( 3)Cl 2 0.90457 19. LP ( 1)Cl 3 0.99230 20. LP ( 2)Cl 3 0.90595 21. LP ( 3)Cl 3 0.90457 22. RY*( 1) C 1 0.00425 23. RY*( 2) C 1 0.00095 24. RY*( 3) C 1 0.00047 25. RY*( 4) C 1 0.00046 26. RY*( 5) C 1 0.00005 27. RY*( 6) C 1 0.00002 28. RY*( 7) C 1 0.00000 29. RY*( 8) C 1 0.00000 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00099 40. RY*( 2)Cl 2 0.00022 41. RY*( 3)Cl 2 0.00011 42. RY*( 4)Cl 2 0.00001 43. RY*( 5)Cl 2 0.00000 44. RY*( 6)Cl 2 0.00000 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00099 61. RY*( 2)Cl 3 0.00022 62. RY*( 3)Cl 3 0.00011 63. RY*( 4)Cl 3 0.00001 64. RY*( 5)Cl 3 0.00000 65. RY*( 6)Cl 3 0.00000 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.01076 82. BD*( 1) C 1 -Cl 3 0.01076 ------------------------------- Total Lewis 18.59552 ( 97.8712%) Valence non-Lewis 0.39556 ( 2.0819%) Rydberg non-Lewis 0.00892 ( 0.0470%) ------------------------------- Total unit 1 19.00000 (100.0000%) Charge unit 1 1.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000046252 2 17 0.000000000 -0.000000835 0.000023126 3 17 0.000000000 0.000000835 0.000023126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046252 RMS 0.000018887 ------------------------------------------------------------------------ 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) -0.000046( 7) 2 Cl 0.000000( 2) -0.000001( 5) 0.000023( 8) 3 Cl 0.000000( 3) 0.000001( 6) 0.000023( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000046252 RMS 0.000018887 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 21 alpha electrons 19 beta electrons nuclear repulsion energy 114.0594319304 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) = -958.423103584 A.U. after 9 cycles Convg = 0.1722D-08 -V/T = 2.0024 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60279-101.60279 -10.28983 -9.51602 -9.51600 Alpha occ. eigenvalues -- -7.28038 -7.28038 -7.27105 -7.27105 -7.27034 Alpha occ. eigenvalues -- -7.27034 -0.92923 -0.87383 -0.59583 -0.48368 Alpha occ. eigenvalues -- -0.41150 -0.40869 -0.35821 -0.35211 -0.14625 Alpha occ. eigenvalues -- -0.09765 Alpha virt. eigenvalues -- -0.01623 0.01534 0.02476 0.05680 0.05790 Alpha virt. eigenvalues -- 0.07342 0.09088 0.09637 0.10226 0.11158 Alpha virt. eigenvalues -- 0.11445 0.12258 0.15721 0.19527 0.39168 Alpha virt. eigenvalues -- 0.41560 0.42957 0.43296 0.45813 0.46338 Alpha virt. eigenvalues -- 0.49645 0.51714 0.53109 0.64428 0.68687 Alpha virt. eigenvalues -- 0.80159 0.80566 0.82248 0.82480 0.85259 Alpha virt. eigenvalues -- 0.87137 0.87138 0.88892 0.92404 1.12596 Alpha virt. eigenvalues -- 1.16703 1.37609 1.43914 1.50785 1.81155 Alpha virt. eigenvalues -- 1.87616 2.19977 2.22900 2.24766 2.25955 Alpha virt. eigenvalues -- 2.33456 2.42822 2.67091 2.77984 3.12872 Alpha virt. eigenvalues -- 9.62824 9.71137 23.24426 25.74740 25.76883 Alpha virt. eigenvalues -- 25.79318 25.79881 26.05169 26.25014 215.60895 Alpha virt. eigenvalues -- 215.68713 Electronic spatial extent (au): = 359.0766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0000 Z= -0.4087 Tot= 0.4087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4831 YY= -29.1189 ZZ= -31.0610 XY= 0.0000 XZ= 0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9287 YY= 1.4354 ZZ= -0.5067 XY= 0.0000 XZ= 0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0189 YYY= 0.0000 ZZZ= -3.5617 XYY= -0.0096 XXY= 0.0000 XXZ= -1.1656 XZZ= -0.0063 YZZ= 0.0000 YYZ= -3.9189 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.0271 YYYY= -353.8551 ZZZZ= -53.1399 XXXY= 0.0000 XXXZ= -0.0127 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0101 ZZZY= 0.0000 XXYY= -71.4651 XXZZ= -15.3483 YYZZ= -70.2647 XXYZ= 0.0000 YYXZ= 0.0010 ZZXY= 0.0000 N-N= 1.140594319304D+02 E-N=-2.503920864339D+03 KE= 9.561660433833D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.74715 419.97226 149.85654 140.08767 2 Cl(35) 0.09526 20.88316 7.45163 6.96587 3 Cl(35) 0.09526 20.88316 7.45163 6.96587 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.906478 -0.970261 0.063783 2 Atom 0.113738 -0.572294 0.458557 3 Atom 0.113738 -0.572294 0.458557 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.001136 0.000000 2 Atom -0.000782 0.000465 -0.580113 3 Atom 0.000782 0.000465 0.580113 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9703 -130.200 -46.459 -43.430 0.0000 1.0000 0.0000 1 C(13) Bbb 0.0638 8.559 3.054 2.855 0.0013 0.0000 1.0000 Bcc 0.9065 121.641 43.404 40.575 1.0000 0.0000 -0.0013 Baa -0.8329 -43.591 -15.554 -14.540 0.0006 0.9122 0.4098 2 Cl(35) Bbb 0.1137 5.953 2.124 1.986 1.0000 0.0000 -0.0013 Bcc 0.7191 37.638 13.430 12.555 0.0012 -0.4098 0.9122 Baa -0.8329 -43.591 -15.554 -14.540 -0.0006 0.9122 -0.4098 3 Cl(35) Bbb 0.1137 5.953 2.124 1.986 1.0000 0.0000 -0.0013 Bcc 0.7191 37.638 13.430 12.555 0.0012 0.4098 0.9122 --------------------------------------------------------------------------------- ******************************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) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 2 C 1 S Val( 2S) 1.27097 3 C 1 S Ryd( 3S) 0.00553 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 1.17205 7 C 1 px Ryd( 3p) 0.00114 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.79368 11 C 1 py Ryd( 3p) 0.01243 12 C 1 py Ryd( 4p) 0.00014 13 C 1 py Ryd( 5p) 0.00010 14 C 1 pz Val( 2p) 0.87064 15 C 1 pz Ryd( 3p) 0.00276 16 C 1 pz Ryd( 4p) 0.00019 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00191 19 C 1 dxz Ryd( 3d) 0.00122 20 C 1 dyz Ryd( 3d) 0.00333 21 C 1 dx2y2 Ryd( 3d) 0.00246 22 C 1 dz2 Ryd( 3d) 0.00208 23 Cl 2 S Cor( 1S) 2.00000 24 Cl 2 S Cor( 2S) 1.99957 25 Cl 2 S Val( 3S) 1.84359 26 Cl 2 S Ryd( 4S) 0.00576 27 Cl 2 S Ryd( 5S) 0.00055 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.99999 31 Cl 2 px Val( 3p) 1.90174 32 Cl 2 px Ryd( 4p) 0.00525 33 Cl 2 px Ryd( 5p) 0.00010 34 Cl 2 px Ryd( 6p) 0.00002 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 1.99991 37 Cl 2 py Val( 3p) 1.40181 38 Cl 2 py Ryd( 4p) 0.00488 39 Cl 2 py Ryd( 5p) 0.00020 40 Cl 2 py Ryd( 6p) 0.00004 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 1.99995 43 Cl 2 pz Val( 3p) 1.75007 44 Cl 2 pz Ryd( 4p) 0.00287 45 Cl 2 pz Ryd( 5p) 0.00015 46 Cl 2 pz Ryd( 6p) 0.00002 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00379 49 Cl 2 dxz Ryd( 3d) 0.00094 50 Cl 2 dyz Ryd( 3d) 0.00400 51 Cl 2 dx2y2 Ryd( 3d) 0.00335 52 Cl 2 dz2 Ryd( 3d) 0.00127 53 Cl 3 S Cor( 1S) 2.00000 54 Cl 3 S Cor( 2S) 1.99957 55 Cl 3 S Val( 3S) 1.84359 56 Cl 3 S Ryd( 4S) 0.00576 57 Cl 3 S Ryd( 5S) 0.00055 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.99999 61 Cl 3 px Val( 3p) 1.90174 62 Cl 3 px Ryd( 4p) 0.00525 63 Cl 3 px Ryd( 5p) 0.00010 64 Cl 3 px Ryd( 6p) 0.00002 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 1.99991 67 Cl 3 py Val( 3p) 1.40181 68 Cl 3 py Ryd( 4p) 0.00488 69 Cl 3 py Ryd( 5p) 0.00020 70 Cl 3 py Ryd( 6p) 0.00004 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 1.99995 73 Cl 3 pz Val( 3p) 1.75007 74 Cl 3 pz Ryd( 4p) 0.00287 75 Cl 3 pz Ryd( 5p) 0.00015 76 Cl 3 pz Ryd( 6p) 0.00002 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00379 79 Cl 3 dxz Ryd( 3d) 0.00094 80 Cl 3 dyz Ryd( 3d) 0.00400 81 Cl 3 dx2y2 Ryd( 3d) 0.00335 82 Cl 3 dz2 Ryd( 3d) 0.00127 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.14036 1.99962 4.10735 0.03339 6.14036 Cl 2 0.07018 9.99942 6.89720 0.03319 16.92982 Cl 3 0.07018 9.99942 6.89720 0.03319 16.92982 ======================================================================= * Total * 0.00000 21.99846 17.90176 0.09978 40.00000 Natural Population -------------------------------------------------------- Core 21.99846 ( 99.9930% of 22) Valence 17.90176 ( 99.4542% of 18) Natural Minimal Basis 39.90022 ( 99.7505% of 40) Natural Rydberg Basis 0.09978 ( 0.2495% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.27)2p( 2.84)3S( 0.01)3p( 0.02)3d( 0.01) Cl 2 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99988 2 C 1 S Val( 2S) 0.76886 3 C 1 S Ryd( 3S) 0.00489 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.98324 7 C 1 px Ryd( 3p) 0.00101 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39684 11 C 1 py Ryd( 3p) 0.00621 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.66548 15 C 1 pz Ryd( 3p) 0.00158 16 C 1 pz Ryd( 4p) 0.00011 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00068 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00144 22 C 1 dz2 Ryd( 3d) 0.00105 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99981 25 Cl 2 S Val( 3S) 0.92211 26 Cl 2 S Ryd( 4S) 0.00453 27 Cl 2 S Ryd( 5S) 0.00036 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.99800 32 Cl 2 px Ryd( 4p) 0.00504 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00001 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99996 37 Cl 2 py Val( 3p) 0.70555 38 Cl 2 py Ryd( 4p) 0.00261 39 Cl 2 py Ryd( 5p) 0.00015 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99999 43 Cl 2 pz Val( 3p) 0.93390 44 Cl 2 pz Ryd( 4p) 0.00218 45 Cl 2 pz Ryd( 5p) 0.00012 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00312 49 Cl 2 dxz Ryd( 3d) 0.00081 50 Cl 2 dyz Ryd( 3d) 0.00216 51 Cl 2 dx2y2 Ryd( 3d) 0.00171 52 Cl 2 dz2 Ryd( 3d) 0.00077 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99981 55 Cl 3 S Val( 3S) 0.92211 56 Cl 3 S Ryd( 4S) 0.00453 57 Cl 3 S Ryd( 5S) 0.00036 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.99800 62 Cl 3 px Ryd( 4p) 0.00504 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00001 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99996 67 Cl 3 py Val( 3p) 0.70555 68 Cl 3 py Ryd( 4p) 0.00261 69 Cl 3 py Ryd( 5p) 0.00015 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99999 73 Cl 3 pz Val( 3p) 0.93390 74 Cl 3 pz Ryd( 4p) 0.00218 75 Cl 3 pz Ryd( 5p) 0.00012 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00312 79 Cl 3 dxz Ryd( 3d) 0.00081 80 Cl 3 dyz Ryd( 3d) 0.00216 81 Cl 3 dx2y2 Ryd( 3d) 0.00171 82 Cl 3 dz2 Ryd( 3d) 0.00077 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.83409 0.99988 2.81442 0.01979 3.83409 Cl 2 -0.08295 4.99974 3.55956 0.02365 8.58295 Cl 3 -0.08295 4.99974 3.55956 0.02365 8.58295 ======================================================================= * Total * -1.00000 10.99937 9.93354 0.06709 21.00000 Natural Population -------------------------------------------------------- Core 10.99937 ( 99.9942% of 11) Valence 9.93354 ( 99.3354% of 10) Natural Minimal Basis 20.93291 ( 99.6805% of 21) Natural Rydberg Basis 0.06709 ( 0.3195% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.77)2p( 2.05)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91518 0.08482 11 2 0 8 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99936 ( 99.994% of 11) Valence Lewis 9.91581 ( 99.158% of 10) ================== ============================ Total Lewis 20.91518 ( 99.596% of 21) ----------------------------------------------------- Valence non-Lewis 0.04677 ( 0.223% of 21) Rydberg non-Lewis 0.03806 ( 0.181% of 21) ================== ============================ Total non-Lewis 0.08482 ( 0.404% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99810) BD ( 1) C 1 -Cl 2 ( 41.13%) 0.6413* C 1 s( 20.60%)p 3.84( 79.10%)d 0.01( 0.30%) 0.0000 0.4517 -0.0444 -0.0002 -0.0005 -0.0007 0.0000 0.0000 0.0000 0.7031 -0.0628 -0.0023 -0.0008 -0.5410 0.0062 0.0055 -0.0004 -0.0001 0.0001 -0.0418 -0.0346 0.0043 ( 58.87%) 0.7673*Cl 2 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 0.4278 -0.0600 0.0075 0.0001 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 0.3347 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0368 -0.0515 -0.0220 2. (0.99810) BD ( 1) C 1 -Cl 3 ( 41.13%) 0.6413* C 1 s( 20.60%)p 3.84( 79.10%)d 0.01( 0.30%) 0.0000 -0.4517 0.0444 0.0002 0.0005 0.0007 0.0000 0.0000 0.0000 0.7031 -0.0628 -0.0023 -0.0008 0.5410 -0.0062 -0.0055 0.0004 -0.0001 -0.0001 -0.0418 0.0346 -0.0043 ( 58.87%) 0.7673*Cl 3 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 -0.4278 0.0600 -0.0075 -0.0001 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3347 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0515 0.0220 3. (0.99988) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99980) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) 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 7. (0.99996) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99980) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) 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 12. (0.99996) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99130) LP ( 1) C 1 s( 59.17%)p 0.69( 40.81%)d 0.00( 0.02%) 0.0001 0.7680 0.0428 0.0002 0.0003 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6379 0.0332 0.0072 0.0041 0.0000 0.0000 0.0000 0.0015 -0.0150 15. (0.98469) LP ( 2) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0319 0.0041 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0000 0.0000 0.0000 16. (0.99908) LP ( 1)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0318 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0023 0.0000 0.0000 0.0000 17. (0.99824) LP ( 2)Cl 2 s( 72.47%)p 0.38( 27.51%)d 0.00( 0.01%) 0.0000 -0.0002 0.8510 0.0209 -0.0004 -0.0001 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0001 0.2483 -0.0170 0.0010 0.0017 0.0002 -0.0001 -0.4617 -0.0013 -0.0005 -0.0002 -0.0001 0.0000 0.0000 0.0101 0.0059 0.0004 18. (0.97449) LP ( 3)Cl 2 s( 9.21%)p 9.85( 90.75%)d 0.00( 0.03%) 0.0000 -0.0004 0.3033 -0.0106 -0.0041 -0.0001 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 0.0002 0.4856 0.0072 0.0051 0.0005 0.0002 -0.0002 0.8193 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 -0.0092 0.0089 0.0127 19. (0.99908) LP ( 1)Cl 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0318 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0078 0.0023 0.0000 0.0000 0.0000 20. (0.99824) LP ( 2)Cl 3 s( 72.47%)p 0.38( 27.51%)d 0.00( 0.01%) 0.0000 -0.0002 0.8510 0.0209 -0.0004 -0.0001 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.2483 0.0170 -0.0010 -0.0017 -0.0002 -0.0001 -0.4617 -0.0013 -0.0005 -0.0002 -0.0001 0.0000 0.0000 -0.0101 0.0059 0.0004 21. (0.97449) LP ( 3)Cl 3 s( 9.21%)p 9.85( 90.75%)d 0.00( 0.03%) 0.0000 -0.0004 0.3033 -0.0106 -0.0041 -0.0001 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.4856 -0.0072 -0.0051 -0.0005 -0.0002 -0.0002 0.8193 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 0.0092 0.0089 0.0127 22. (0.00429) RY*( 1) C 1 s( 0.00%)p 1.00( 94.71%)d 0.06( 5.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0996 0.9653 -0.0526 -0.0512 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.2301 0.0000 0.0000 23. (0.00319) RY*( 2) C 1 s( 54.13%)p 0.14( 7.77%)d 0.70( 38.10%) 0.0000 0.0283 0.7351 0.0085 -0.0087 -0.0001 -0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0617 -0.2528 0.0894 0.0448 0.0000 0.0005 0.0000 0.4156 0.4564 24. (0.00095) RY*( 3) 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 -0.0013 0.0000 0.0000 25. (0.00047) RY*( 4) C 1 s( 0.00%)p 1.00( 20.10%)d 3.97( 79.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0349 -0.2126 0.3103 -0.2415 0.0000 0.0000 0.0000 0.0000 0.0012 0.0000 0.8939 0.0000 0.0000 26. (0.00045) RY*( 5) C 1 s( 7.03%)p 8.12( 57.08%)d 5.10( 35.89%) 0.0000 0.0105 0.2400 -0.1059 -0.0373 0.0000 -0.0010 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.7516 0.0465 -0.0619 0.0000 -0.0007 0.0000 -0.3524 -0.4844 27. (0.00027) RY*( 6) C 1 s( 0.00%)p 1.00( 8.78%)d10.39( 91.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 0.1872 0.2135 0.0840 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0003 -0.0001 0.0000 0.9551 0.0000 0.0013 -0.0022 28. (0.00003) RY*( 7) C 1 s( 65.54%)p 0.16( 10.27%)d 0.37( 24.19%) 29. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 85.55%)d 0.17( 14.45%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 95.59%)d 0.05( 4.41%) 32. (0.00000) RY*(11) C 1 s( 1.95%)p49.97( 97.20%)d 0.44( 0.86%) 33. (0.00000) RY*(12) C 1 s( 2.20%)p44.35( 97.49%)d 0.14( 0.31%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 35. (0.00000) RY*(14) C 1 s( 99.71%)p 0.00( 0.04%)d 0.00( 0.26%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 96.32%)d 0.04( 3.68%) 37. (0.00000) RY*(16) C 1 s( 59.24%)p 0.30( 18.00%)d 0.38( 22.76%) 38. (0.00000) RY*(17) C 1 s( 9.85%)p 1.30( 12.78%)d 7.85( 77.36%) 39. (0.00792) RY*( 1)Cl 2 s( 0.00%)p 1.00( 51.25%)d 0.95( 48.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7139 -0.0358 0.0361 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.6214 -0.3184 -0.0008 -0.0004 0.0007 40. (0.00526) RY*( 2)Cl 2 s( 37.38%)p 0.95( 35.46%)d 0.73( 27.16%) 0.0000 0.0000 0.0041 0.5901 0.1598 0.0039 -0.0006 0.0000 0.0000 -0.0008 0.0002 0.0000 0.0000 0.0000 -0.0146 -0.0883 -0.0935 0.0134 -0.0128 0.0000 0.0209 -0.5663 0.1277 0.0074 -0.0014 -0.0006 0.0006 -0.4599 0.0044 0.2450 41. (0.00084) RY*( 3)Cl 2 s( 21.55%)p 2.88( 62.02%)d 0.76( 16.43%) 0.0000 0.0000 -0.0152 0.0683 0.4589 -0.0029 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0605 0.7773 -0.0772 -0.0604 -0.0113 0.0000 -0.0270 0.0096 -0.0319 -0.0218 0.0172 0.0000 0.0000 -0.0223 -0.3518 -0.2002 42. (0.00008) RY*( 4)Cl 2 s( 9.37%)p 6.50( 60.90%)d 3.17( 29.73%) 43. (0.00005) RY*( 5)Cl 2 s( 0.00%)p 1.00( 86.63%)d 0.15( 13.37%) 44. (0.00001) RY*( 6)Cl 2 s( 23.86%)p 1.15( 27.35%)d 2.04( 48.78%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 47. (0.00000) RY*( 9)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 48. (0.00000) RY*(10)Cl 2 s( 3.02%)p30.97( 93.39%)d 1.19( 3.60%) 49. (0.00000) RY*(11)Cl 2 s( 4.08%)p22.67( 92.45%)d 0.85( 3.47%) 50. (0.00000) RY*(12)Cl 2 s( 0.11%)p99.99( 99.73%)d 1.39( 0.16%) 51. (0.00001) RY*(13)Cl 2 s( 31.47%)p 2.07( 65.29%)d 0.10( 3.24%) 52. (0.00000) RY*(14)Cl 2 s( 19.28%)p 3.22( 62.14%)d 0.96( 18.57%) 53. (0.00000) RY*(15)Cl 2 s( 0.78%)p99.99( 98.70%)d 0.66( 0.51%) 54. (0.00000) RY*(16)Cl 2 s( 0.08%)p99.99( 99.86%)d 0.63( 0.05%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 44.65%)d 1.24( 55.35%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) 57. (0.00000) RY*(19)Cl 2 s( 98.48%)p 0.01( 1.26%)d 0.00( 0.26%) 58. (0.00000) RY*(20)Cl 2 s( 38.44%)p 0.01( 0.41%)d 1.59( 61.15%) 59. (0.00000) RY*(21)Cl 2 s( 11.73%)p 0.16( 1.88%)d 7.36( 86.38%) 60. (0.00792) RY*( 1)Cl 3 s( 0.00%)p 1.00( 51.25%)d 0.95( 48.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7139 -0.0358 0.0361 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 -0.6214 -0.3184 0.0008 -0.0004 0.0007 61. (0.00526) RY*( 2)Cl 3 s( 37.38%)p 0.95( 35.46%)d 0.73( 27.16%) 0.0000 0.0000 0.0041 0.5901 0.1598 0.0039 -0.0006 0.0000 0.0000 -0.0008 0.0002 0.0000 0.0000 0.0000 0.0146 0.0883 0.0935 -0.0134 0.0128 0.0000 0.0209 -0.5663 0.1277 0.0074 -0.0014 0.0006 0.0006 0.4599 0.0044 0.2450 62. (0.00084) RY*( 3)Cl 3 s( 21.55%)p 2.88( 62.02%)d 0.76( 16.43%) 0.0000 0.0000 -0.0152 0.0683 0.4589 -0.0029 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0605 -0.7773 0.0772 0.0604 0.0113 0.0000 -0.0270 0.0096 -0.0319 -0.0218 0.0172 0.0000 0.0000 0.0223 -0.3518 -0.2002 63. (0.00008) RY*( 4)Cl 3 s( 9.37%)p 6.50( 60.90%)d 3.17( 29.73%) 64. (0.00005) RY*( 5)Cl 3 s( 0.00%)p 1.00( 86.63%)d 0.15( 13.37%) 65. (0.00001) RY*( 6)Cl 3 s( 23.86%)p 1.15( 27.35%)d 2.04( 48.78%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 68. (0.00000) RY*( 9)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 69. (0.00000) RY*(10)Cl 3 s( 3.02%)p30.97( 93.39%)d 1.19( 3.60%) 70. (0.00000) RY*(11)Cl 3 s( 4.08%)p22.67( 92.45%)d 0.85( 3.47%) 71. (0.00000) RY*(12)Cl 3 s( 0.11%)p99.99( 99.73%)d 1.39( 0.16%) 72. (0.00001) RY*(13)Cl 3 s( 31.47%)p 2.07( 65.29%)d 0.10( 3.24%) 73. (0.00000) RY*(14)Cl 3 s( 19.28%)p 3.22( 62.14%)d 0.96( 18.57%) 74. (0.00000) RY*(15)Cl 3 s( 0.78%)p99.99( 98.70%)d 0.66( 0.51%) 75. (0.00000) RY*(16)Cl 3 s( 0.08%)p99.99( 99.86%)d 0.63( 0.05%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 44.65%)d 1.24( 55.35%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) 78. (0.00000) RY*(19)Cl 3 s( 98.48%)p 0.01( 1.26%)d 0.00( 0.26%) 79. (0.00000) RY*(20)Cl 3 s( 38.44%)p 0.01( 0.41%)d 1.59( 61.15%) 80. (0.00000) RY*(21)Cl 3 s( 11.73%)p 0.16( 1.88%)d 7.36( 86.38%) 81. (0.02338) BD*( 1) C 1 -Cl 2 ( 58.87%) 0.7673* C 1 s( 20.60%)p 3.84( 79.10%)d 0.01( 0.30%) 0.0000 0.4517 -0.0444 -0.0002 -0.0005 -0.0007 0.0000 0.0000 0.0000 0.7031 -0.0628 -0.0023 -0.0008 -0.5410 0.0062 0.0055 -0.0004 -0.0001 0.0001 -0.0418 -0.0346 0.0043 ( 41.13%) -0.6413*Cl 2 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 0.4278 -0.0600 0.0075 0.0001 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 0.3347 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0368 -0.0515 -0.0220 82. (0.02338) BD*( 1) C 1 -Cl 3 ( 58.87%) 0.7673* C 1 s( 20.60%)p 3.84( 79.10%)d 0.01( 0.30%) 0.0000 -0.4517 0.0444 0.0002 0.0005 0.0007 0.0000 0.0000 0.0000 0.7031 -0.0628 -0.0023 -0.0008 0.5410 -0.0062 -0.0055 0.0004 -0.0001 -0.0001 -0.0418 0.0346 -0.0043 ( 41.13%) -0.6413*Cl 3 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 -0.4278 0.0600 -0.0075 -0.0001 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3347 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0515 0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 129.7 90.1 13.7 67.8 270.0 3.8 2. BD ( 1) C 1 -Cl 3 116.0 270.0 129.7 269.9 13.7 67.8 90.0 3.8 14. LP ( 1) C 1 -- -- 0.1 0.0 -- -- -- -- 15. LP ( 2) C 1 -- -- 90.1 0.0 -- -- -- -- 16. LP ( 1)Cl 2 -- -- 90.1 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 153.2 90.2 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 30.9 89.9 -- -- -- -- 19. LP ( 1)Cl 3 -- -- 90.1 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 153.2 269.8 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 30.9 270.1 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99810 2. BD ( 1) C 1 -Cl 3 0.99810 3. CR ( 1) C 1 0.99988 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99980 6. CR ( 3)Cl 2 1.00000 7. CR ( 4)Cl 2 0.99996 8. CR ( 5)Cl 2 0.99999 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99980 11. CR ( 3)Cl 3 1.00000 12. CR ( 4)Cl 3 0.99996 13. CR ( 5)Cl 3 0.99999 14. LP ( 1) C 1 0.99130 15. LP ( 2) C 1 0.98469 16. LP ( 1)Cl 2 0.99908 17. LP ( 2)Cl 2 0.99824 18. LP ( 3)Cl 2 0.97449 19. LP ( 1)Cl 3 0.99908 20. LP ( 2)Cl 3 0.99824 21. LP ( 3)Cl 3 0.97449 22. RY*( 1) C 1 0.00429 23. RY*( 2) C 1 0.00319 24. RY*( 3) C 1 0.00095 25. RY*( 4) C 1 0.00047 26. RY*( 5) C 1 0.00045 27. RY*( 6) C 1 0.00027 28. RY*( 7) C 1 0.00003 29. RY*( 8) C 1 0.00002 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00792 40. RY*( 2)Cl 2 0.00526 41. RY*( 3)Cl 2 0.00084 42. RY*( 4)Cl 2 0.00008 43. RY*( 5)Cl 2 0.00005 44. RY*( 6)Cl 2 0.00001 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00792 61. RY*( 2)Cl 3 0.00526 62. RY*( 3)Cl 3 0.00084 63. RY*( 4)Cl 3 0.00008 64. RY*( 5)Cl 3 0.00005 65. RY*( 6)Cl 3 0.00001 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.02338 82. BD*( 1) C 1 -Cl 3 0.02338 ------------------------------- Total Lewis 20.91518 ( 99.5961%) Valence non-Lewis 0.04677 ( 0.2227%) Rydberg non-Lewis 0.03806 ( 0.1812%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99974 2 C 1 S Val( 2S) 0.50211 3 C 1 S Ryd( 3S) 0.00064 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.18881 7 C 1 px Ryd( 3p) 0.00013 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39684 11 C 1 py Ryd( 3p) 0.00621 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.20516 15 C 1 pz Ryd( 3p) 0.00118 16 C 1 pz Ryd( 4p) 0.00007 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00054 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00102 22 C 1 dz2 Ryd( 3d) 0.00104 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99976 25 Cl 2 S Val( 3S) 0.92148 26 Cl 2 S Ryd( 4S) 0.00123 27 Cl 2 S Ryd( 5S) 0.00020 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.90374 32 Cl 2 px Ryd( 4p) 0.00020 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99995 37 Cl 2 py Val( 3p) 0.69626 38 Cl 2 py Ryd( 4p) 0.00228 39 Cl 2 py Ryd( 5p) 0.00006 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99997 43 Cl 2 pz Val( 3p) 0.81617 44 Cl 2 pz Ryd( 4p) 0.00069 45 Cl 2 pz Ryd( 5p) 0.00003 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00067 49 Cl 2 dxz Ryd( 3d) 0.00012 50 Cl 2 dyz Ryd( 3d) 0.00184 51 Cl 2 dx2y2 Ryd( 3d) 0.00164 52 Cl 2 dz2 Ryd( 3d) 0.00050 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99976 55 Cl 3 S Val( 3S) 0.92148 56 Cl 3 S Ryd( 4S) 0.00123 57 Cl 3 S Ryd( 5S) 0.00020 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.90374 62 Cl 3 px Ryd( 4p) 0.00020 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99995 67 Cl 3 py Val( 3p) 0.69626 68 Cl 3 py Ryd( 4p) 0.00228 69 Cl 3 py Ryd( 5p) 0.00006 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99997 73 Cl 3 pz Val( 3p) 0.81617 74 Cl 3 pz Ryd( 4p) 0.00069 75 Cl 3 pz Ryd( 5p) 0.00003 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00067 79 Cl 3 dxz Ryd( 3d) 0.00012 80 Cl 3 dyz Ryd( 3d) 0.00184 81 Cl 3 dx2y2 Ryd( 3d) 0.00164 82 Cl 3 dz2 Ryd( 3d) 0.00050 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.69373 0.99974 1.29293 0.01360 2.30627 Cl 2 0.15313 4.99968 3.33764 0.00955 8.34687 Cl 3 0.15313 4.99968 3.33764 0.00955 8.34687 ======================================================================= * Total * 1.00000 10.99909 7.96821 0.03269 19.00000 Natural Population -------------------------------------------------------- Core 10.99909 ( 99.9918% of 11) Valence 7.96821 ( 99.6026% of 8) Natural Minimal Basis 18.96731 ( 99.8279% of 19) Natural Rydberg Basis 0.03269 ( 0.1721% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.50)2p( 0.79)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.42) Cl 3 [core]3S( 0.92)3p( 2.42) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 18.59552 0.40448 11 2 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99909 ( 99.992% of 11) Valence Lewis 7.59643 ( 94.955% of 8) ================== ============================ Total Lewis 18.59552 ( 97.871% of 19) ----------------------------------------------------- Valence non-Lewis 0.39556 ( 2.082% of 19) Rydberg non-Lewis 0.00892 ( 0.047% of 19) ================== ============================ Total non-Lewis 0.40448 ( 2.129% of 19) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99540) BD ( 1) C 1 -Cl 2 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.7035 -0.0605 -0.0015 -0.0017 -0.1619 0.0205 0.0069 0.0011 -0.0001 0.0000 -0.0383 -0.0298 -0.0059 ( 54.06%) 0.7352*Cl 2 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7733 0.0584 0.0072 -0.0001 -0.0003 0.0000 0.4897 -0.0284 -0.0022 0.0000 0.0001 -0.0001 0.0000 -0.0527 -0.0508 -0.0132 2. (0.99540) BD ( 1) C 1 -Cl 3 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 -0.0002 0.0000 0.0000 0.0000 -0.7035 0.0605 0.0015 0.0017 -0.1619 0.0205 0.0069 0.0011 0.0001 0.0000 0.0383 -0.0298 -0.0059 ( 54.06%) 0.7352*Cl 3 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.7733 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4897 -0.0284 -0.0022 0.0000 0.0001 0.0001 0.0000 0.0527 -0.0508 -0.0132 3. (0.99974) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99976) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99995) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99997) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99976) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.18948) LP*( 1) C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0257 -0.0032 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0534 0.0000 -0.0001 0.0001 15. (0.18457) LP*( 2) C 1 s( 5.10%)p18.49( 94.35%)d 0.11( 0.55%) 0.0000 0.2254 -0.0145 -0.0018 0.0016 0.0013 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9701 0.0474 -0.0092 -0.0021 0.0000 -0.0001 0.0000 -0.0196 -0.0714 16. (0.99230) LP ( 1)Cl 2 s( 81.77%)p 0.22( 18.21%)d 0.00( 0.01%) 0.0000 -0.0005 0.9042 0.0116 -0.0025 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.4246 -0.0110 0.0035 0.0017 0.0003 -0.0002 -0.0409 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 0.0053 0.0084 0.0051 17. (0.90595) LP ( 2)Cl 2 s( 3.15%)p30.77( 96.78%)d 0.02( 0.07%) 0.0000 -0.0005 0.1773 -0.0024 0.0009 0.0000 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0003 -0.4610 -0.0041 -0.0006 0.0002 0.0002 -0.0005 -0.8690 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 0.0144 -0.0134 -0.0187 18. (0.90457) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9995 0.0114 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0255 0.0115 0.0000 0.0000 0.0000 19. (0.99230) LP ( 1)Cl 3 s( 81.77%)p 0.22( 18.21%)d 0.00( 0.01%) 0.0000 -0.0005 0.9042 0.0116 -0.0025 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.4246 0.0110 -0.0035 -0.0017 -0.0003 -0.0002 -0.0409 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 -0.0053 0.0084 0.0051 20. (0.90595) LP ( 2)Cl 3 s( 3.15%)p30.77( 96.78%)d 0.02( 0.07%) 0.0000 -0.0005 0.1773 -0.0024 0.0009 0.0000 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0003 0.4610 0.0041 0.0006 -0.0002 -0.0002 -0.0005 -0.8690 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 -0.0144 -0.0134 -0.0187 21. (0.90457) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9995 0.0114 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0255 0.0115 0.0000 0.0000 0.0000 22. (0.00425) RY*( 1) C 1 s( 0.00%)p 1.00( 94.97%)d 0.05( 5.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0952 0.9671 -0.0548 -0.0495 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.2242 0.0000 0.0000 23. (0.00095) RY*( 2) 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 -0.0013 0.0000 0.0000 24. (0.00047) RY*( 3) C 1 s( 16.08%)p 3.92( 63.03%)d 1.30( 20.90%) 0.0000 0.0226 0.3832 -0.1097 -0.0375 0.0000 -0.0011 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0063 -0.7894 0.0648 -0.0531 0.0000 -0.0005 0.0000 -0.2533 -0.3805 25. (0.00046) RY*( 4) C 1 s( 0.00%)p 1.00( 19.73%)d 4.07( 80.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0312 -0.2056 0.3095 -0.2414 0.0000 0.0000 0.0000 0.0000 0.0012 0.0000 0.8960 0.0000 0.0000 26. (0.00005) RY*( 5) C 1 s( 28.12%)p 0.26( 7.37%)d 2.29( 64.51%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 85.60%)d 0.17( 14.40%) 28. (0.00000) RY*( 7) C 1 s( 99.64%)p 0.00( 0.05%)d 0.00( 0.31%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 9) C 1 s( 83.59%)p 0.20( 16.36%)d 0.00( 0.06%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 32. (0.00000) RY*(11) C 1 s( 3.61%)p26.31( 95.03%)d 0.37( 1.35%) 33. (0.00000) RY*(12) C 1 s( 0.33%)p99.99( 99.52%)d 0.45( 0.15%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*(16) C 1 s( 28.62%)p 0.15( 4.15%)d 2.35( 67.23%) 38. (0.00000) RY*(17) C 1 s( 40.44%)p 0.37( 14.80%)d 1.11( 44.76%) 39. (0.00099) RY*( 1)Cl 2 s( 16.03%)p 3.88( 62.23%)d 1.36( 21.74%) 0.0000 0.0000 -0.0135 -0.1801 0.3572 -0.0060 0.0013 0.0000 0.0000 0.0003 -0.0001 0.0000 0.0000 0.0000 0.0560 0.7410 -0.0299 -0.0652 -0.0059 0.0000 -0.0234 0.2373 -0.0862 -0.0200 0.0160 0.0002 -0.0002 0.1782 -0.3233 -0.2848 40. (0.00022) RY*( 2)Cl 2 s( 0.00%)p 1.00( 60.60%)d 0.65( 39.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6294 -0.4477 -0.0922 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0006 0.0001 0.0000 0.6154 -0.1238 -0.0008 -0.0002 0.0003 41. (0.00011) RY*( 3)Cl 2 s( 8.84%)p 4.76( 42.07%)d 5.55( 49.09%) 0.0000 0.0000 -0.0078 0.2634 -0.0850 0.1085 -0.0025 0.0000 0.0000 0.0002 0.0005 -0.0003 0.0000 0.0000 0.0199 0.3411 -0.2181 0.2872 0.0370 0.0000 -0.0317 0.1358 0.3369 -0.1969 0.0277 -0.0009 0.0003 -0.6837 0.0191 0.1520 42. (0.00001) RY*( 4)Cl 2 s( 14.37%)p 2.74( 39.43%)d 3.22( 46.21%) 43. (0.00000) RY*( 5)Cl 2 s( 78.54%)p 0.23( 18.42%)d 0.04( 3.04%) 44. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 47. (0.00000) RY*( 9)Cl 2 s( 62.99%)p 0.52( 32.67%)d 0.07( 4.34%) 48. (0.00000) RY*(10)Cl 2 s( 7.71%)p11.70( 90.18%)d 0.27( 2.11%) 49. (0.00000) RY*(11)Cl 2 s( 7.55%)p12.09( 91.35%)d 0.15( 1.10%) 50. (0.00000) RY*(12)Cl 2 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 51. (0.00001) RY*(13)Cl 2 s( 0.65%)p99.99( 97.31%)d 3.14( 2.04%) 52. (0.00000) RY*(14)Cl 2 s( 97.62%)p 0.02( 2.09%)d 0.00( 0.30%) 53. (0.00000) RY*(15)Cl 2 s( 2.33%)p41.69( 97.23%)d 0.19( 0.44%) 54. (0.00000) RY*(16)Cl 2 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 38.89%)d 1.57( 61.11%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 57. (0.00000) RY*(19)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 58. (0.00000) RY*(20)Cl 2 s( 2.45%)p 3.46( 8.45%)d36.44( 89.10%) 59. (0.00000) RY*(21)Cl 2 s( 0.66%)p29.80( 19.71%)d99.99( 79.63%) 60. (0.00099) RY*( 1)Cl 3 s( 16.03%)p 3.88( 62.23%)d 1.36( 21.74%) 0.0000 0.0000 -0.0135 -0.1801 0.3572 -0.0060 0.0013 0.0000 0.0000 0.0003 -0.0001 0.0000 0.0000 0.0000 -0.0560 -0.7410 0.0299 0.0652 0.0059 0.0000 -0.0234 0.2373 -0.0862 -0.0200 0.0160 -0.0002 -0.0002 -0.1782 -0.3233 -0.2848 61. (0.00022) RY*( 2)Cl 3 s( 0.00%)p 1.00( 60.60%)d 0.65( 39.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6294 -0.4477 -0.0922 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0006 0.0001 0.0000 -0.6154 -0.1238 0.0008 -0.0002 0.0003 62. (0.00011) RY*( 3)Cl 3 s( 8.84%)p 4.76( 42.07%)d 5.55( 49.09%) 0.0000 0.0000 -0.0078 0.2634 -0.0850 0.1085 -0.0025 0.0000 0.0000 0.0002 0.0005 -0.0003 0.0000 0.0000 -0.0199 -0.3411 0.2181 -0.2872 -0.0370 0.0000 -0.0317 0.1358 0.3369 -0.1969 0.0277 0.0009 0.0003 0.6837 0.0191 0.1520 63. (0.00001) RY*( 4)Cl 3 s( 14.37%)p 2.74( 39.43%)d 3.22( 46.21%) 64. (0.00000) RY*( 5)Cl 3 s( 78.54%)p 0.23( 18.42%)d 0.04( 3.04%) 65. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 68. (0.00000) RY*( 9)Cl 3 s( 62.99%)p 0.52( 32.67%)d 0.07( 4.34%) 69. (0.00000) RY*(10)Cl 3 s( 7.71%)p11.70( 90.18%)d 0.27( 2.11%) 70. (0.00000) RY*(11)Cl 3 s( 7.55%)p12.09( 91.35%)d 0.15( 1.10%) 71. (0.00000) RY*(12)Cl 3 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 72. (0.00001) RY*(13)Cl 3 s( 0.65%)p99.99( 97.31%)d 3.14( 2.04%) 73. (0.00000) RY*(14)Cl 3 s( 97.62%)p 0.02( 2.09%)d 0.00( 0.30%) 74. (0.00000) RY*(15)Cl 3 s( 2.33%)p41.69( 97.23%)d 0.19( 0.44%) 75. (0.00000) RY*(16)Cl 3 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 38.89%)d 1.57( 61.11%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 78. (0.00000) RY*(19)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 79. (0.00000) RY*(20)Cl 3 s( 2.45%)p 3.46( 8.45%)d36.44( 89.10%) 80. (0.00000) RY*(21)Cl 3 s( 0.66%)p29.80( 19.71%)d99.99( 79.63%) 81. (0.01076) BD*( 1) C 1 -Cl 2 ( 54.06%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.7035 -0.0605 -0.0015 -0.0017 -0.1619 0.0205 0.0069 0.0011 -0.0001 0.0000 -0.0383 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 2 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7733 0.0584 0.0072 -0.0001 -0.0003 0.0000 0.4897 -0.0284 -0.0022 0.0000 0.0001 -0.0001 0.0000 -0.0527 -0.0508 -0.0132 82. (0.01076) BD*( 1) C 1 -Cl 3 ( 54.06%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 -0.0002 0.0000 0.0000 0.0000 -0.7035 0.0605 0.0015 0.0017 -0.1619 0.0205 0.0069 0.0011 0.0001 0.0000 0.0383 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 3 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.7733 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4897 -0.0284 -0.0022 0.0000 0.0001 0.0001 0.0000 0.0527 -0.0508 -0.0132 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 101.8 90.0 14.2 57.0 270.1 7.0 2. BD ( 1) C 1 -Cl 3 116.0 270.0 101.8 270.0 14.2 57.0 89.9 7.0 14. LP*( 1) C 1 -- -- 90.1 0.0 -- -- -- -- 15. LP*( 2) C 1 -- -- 0.1 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 152.1 269.9 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 90.1 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 152.1 90.1 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 90.1 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99540 2. BD ( 1) C 1 -Cl 3 0.99540 3. CR ( 1) C 1 0.99974 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99976 6. CR ( 3)Cl 2 0.99999 7. CR ( 4)Cl 2 0.99995 8. CR ( 5)Cl 2 0.99997 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99976 11. CR ( 3)Cl 3 0.99999 12. CR ( 4)Cl 3 0.99995 13. CR ( 5)Cl 3 0.99997 14. LP*( 1) C 1 0.18948 15. LP*( 2) C 1 0.18457 16. LP ( 1)Cl 2 0.99230 17. LP ( 2)Cl 2 0.90595 18. LP ( 3)Cl 2 0.90457 19. LP ( 1)Cl 3 0.99230 20. LP ( 2)Cl 3 0.90595 21. LP ( 3)Cl 3 0.90457 22. RY*( 1) C 1 0.00425 23. RY*( 2) C 1 0.00095 24. RY*( 3) C 1 0.00047 25. RY*( 4) C 1 0.00046 26. RY*( 5) C 1 0.00005 27. RY*( 6) C 1 0.00002 28. RY*( 7) C 1 0.00000 29. RY*( 8) C 1 0.00000 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00099 40. RY*( 2)Cl 2 0.00022 41. RY*( 3)Cl 2 0.00011 42. RY*( 4)Cl 2 0.00001 43. RY*( 5)Cl 2 0.00000 44. RY*( 6)Cl 2 0.00000 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00099 61. RY*( 2)Cl 3 0.00022 62. RY*( 3)Cl 3 0.00011 63. RY*( 4)Cl 3 0.00001 64. RY*( 5)Cl 3 0.00000 65. RY*( 6)Cl 3 0.00000 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.01076 82. BD*( 1) C 1 -Cl 3 0.01076 ------------------------------- Total Lewis 18.59552 ( 97.8712%) Valence non-Lewis 0.39556 ( 2.0819%) Rydberg non-Lewis 0.00892 ( 0.0470%) ------------------------------- Total unit 1 19.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000164 0.000000000 -0.000046429 2 17 -0.000000082 -0.000000933 0.000023214 3 17 -0.000000082 0.000000933 0.000023214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046429 RMS 0.000018960 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 21 alpha electrons 19 beta electrons nuclear repulsion energy 114.0594589133 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) = -958.423102973 A.U. after 9 cycles Convg = 0.4386D-08 -V/T = 2.0024 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60290-101.60268 -10.28983 -9.51614 -9.51589 Alpha occ. eigenvalues -- -7.28050 -7.28026 -7.27118 -7.27093 -7.27046 Alpha occ. eigenvalues -- -7.27022 -0.92923 -0.87383 -0.59583 -0.48368 Alpha occ. eigenvalues -- -0.41150 -0.40869 -0.35821 -0.35211 -0.14625 Alpha occ. eigenvalues -- -0.09765 Alpha virt. eigenvalues -- -0.01623 0.01534 0.02476 0.05680 0.05790 Alpha virt. eigenvalues -- 0.07342 0.09088 0.09637 0.10226 0.11158 Alpha virt. eigenvalues -- 0.11445 0.12258 0.15721 0.19527 0.39168 Alpha virt. eigenvalues -- 0.41560 0.42957 0.43296 0.45813 0.46338 Alpha virt. eigenvalues -- 0.49645 0.51714 0.53109 0.64428 0.68687 Alpha virt. eigenvalues -- 0.80159 0.80565 0.82248 0.82480 0.85259 Alpha virt. eigenvalues -- 0.87137 0.87139 0.88892 0.92404 1.12596 Alpha virt. eigenvalues -- 1.16703 1.37609 1.43914 1.50786 1.81155 Alpha virt. eigenvalues -- 1.87616 2.19977 2.22900 2.24766 2.25955 Alpha virt. eigenvalues -- 2.33456 2.42822 2.67091 2.77984 3.12872 Alpha virt. eigenvalues -- 9.62824 9.71137 23.24426 25.74740 25.76883 Alpha virt. eigenvalues -- 25.79318 25.79881 26.05169 26.25014 215.60895 Alpha virt. eigenvalues -- 215.68713 Electronic spatial extent (au): = 359.0766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0075 Z= -0.4087 Tot= 0.4088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4831 YY= -29.1189 ZZ= -31.0610 XY= 0.0000 XZ= 0.0000 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9287 YY= 1.4354 ZZ= -0.5067 XY= 0.0000 XZ= 0.0000 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0109 ZZZ= -3.5617 XYY= 0.0000 XXY= 0.0015 XXZ= -1.1656 XZZ= 0.0000 YZZ= 0.0028 YYZ= -3.9189 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.0271 YYYY= -353.8551 ZZZZ= -53.1399 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0065 ZZZX= 0.0000 ZZZY= -0.0117 XXYY= -71.4651 XXZZ= -15.3483 YYZZ= -70.2647 XXYZ= -0.0033 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.140594589133D+02 E-N=-2.503920920447D+03 KE= 9.561660484249D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.74715 419.97204 149.85646 140.08759 2 Cl(35) 0.09525 20.88128 7.45096 6.96524 3 Cl(35) 0.09527 20.88515 7.45234 6.96654 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.906479 -0.970260 0.063781 2 Atom 0.115339 -0.574107 0.458768 3 Atom 0.112135 -0.570478 0.458342 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.000577 2 Atom 0.000000 0.000000 -0.578728 3 Atom 0.000000 0.000000 0.581500 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9703 -130.200 -46.458 -43.430 0.0000 1.0000 0.0006 1 C(13) Bbb 0.0638 8.559 3.054 2.855 0.0000 -0.0006 1.0000 Bcc 0.9065 121.641 43.404 40.575 1.0000 0.0000 0.0000 Baa -0.8333 -43.614 -15.563 -14.548 0.0000 0.9126 0.4088 2 Cl(35) Bbb 0.1153 6.037 2.154 2.014 1.0000 0.0000 0.0000 Bcc 0.7180 37.577 13.409 12.534 0.0000 -0.4088 0.9126 Baa -0.8324 -43.568 -15.546 -14.533 0.0000 0.9118 -0.4107 3 Cl(35) Bbb 0.1121 5.869 2.094 1.958 1.0000 0.0000 0.0000 Bcc 0.7203 37.699 13.452 12.575 0.0000 0.4107 0.9118 --------------------------------------------------------------------------------- ******************************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) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 2 C 1 S Val( 2S) 1.27097 3 C 1 S Ryd( 3S) 0.00553 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 1.17205 7 C 1 px Ryd( 3p) 0.00114 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.79368 11 C 1 py Ryd( 3p) 0.01243 12 C 1 py Ryd( 4p) 0.00014 13 C 1 py Ryd( 5p) 0.00010 14 C 1 pz Val( 2p) 0.87064 15 C 1 pz Ryd( 3p) 0.00276 16 C 1 pz Ryd( 4p) 0.00019 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00191 19 C 1 dxz Ryd( 3d) 0.00122 20 C 1 dyz Ryd( 3d) 0.00333 21 C 1 dx2y2 Ryd( 3d) 0.00246 22 C 1 dz2 Ryd( 3d) 0.00208 23 Cl 2 S Cor( 1S) 2.00000 24 Cl 2 S Cor( 2S) 1.99957 25 Cl 2 S Val( 3S) 1.84326 26 Cl 2 S Ryd( 4S) 0.00578 27 Cl 2 S Ryd( 5S) 0.00056 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.99999 31 Cl 2 px Val( 3p) 1.90149 32 Cl 2 px Ryd( 4p) 0.00527 33 Cl 2 px Ryd( 5p) 0.00010 34 Cl 2 px Ryd( 6p) 0.00002 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 1.99991 37 Cl 2 py Val( 3p) 1.40202 38 Cl 2 py Ryd( 4p) 0.00489 39 Cl 2 py Ryd( 5p) 0.00020 40 Cl 2 py Ryd( 6p) 0.00004 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 1.99995 43 Cl 2 pz Val( 3p) 1.74975 44 Cl 2 pz Ryd( 4p) 0.00288 45 Cl 2 pz Ryd( 5p) 0.00015 46 Cl 2 pz Ryd( 6p) 0.00002 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00380 49 Cl 2 dxz Ryd( 3d) 0.00094 50 Cl 2 dyz Ryd( 3d) 0.00401 51 Cl 2 dx2y2 Ryd( 3d) 0.00336 52 Cl 2 dz2 Ryd( 3d) 0.00127 53 Cl 3 S Cor( 1S) 2.00000 54 Cl 3 S Cor( 2S) 1.99957 55 Cl 3 S Val( 3S) 1.84392 56 Cl 3 S Ryd( 4S) 0.00575 57 Cl 3 S Ryd( 5S) 0.00055 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.99999 61 Cl 3 px Val( 3p) 1.90199 62 Cl 3 px Ryd( 4p) 0.00522 63 Cl 3 px Ryd( 5p) 0.00010 64 Cl 3 px Ryd( 6p) 0.00002 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 1.99991 67 Cl 3 py Val( 3p) 1.40160 68 Cl 3 py Ryd( 4p) 0.00487 69 Cl 3 py Ryd( 5p) 0.00020 70 Cl 3 py Ryd( 6p) 0.00004 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 1.99995 73 Cl 3 pz Val( 3p) 1.75038 74 Cl 3 pz Ryd( 4p) 0.00286 75 Cl 3 pz Ryd( 5p) 0.00015 76 Cl 3 pz Ryd( 6p) 0.00002 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00377 79 Cl 3 dxz Ryd( 3d) 0.00093 80 Cl 3 dyz Ryd( 3d) 0.00400 81 Cl 3 dx2y2 Ryd( 3d) 0.00335 82 Cl 3 dz2 Ryd( 3d) 0.00126 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.14036 1.99962 4.10735 0.03340 6.14036 Cl 2 0.07078 9.99942 6.89652 0.03328 16.92922 Cl 3 0.06959 9.99942 6.89789 0.03310 16.93041 ======================================================================= * Total * 0.00000 21.99846 17.90176 0.09978 40.00000 Natural Population -------------------------------------------------------- Core 21.99846 ( 99.9930% of 22) Valence 17.90176 ( 99.4542% of 18) Natural Minimal Basis 39.90022 ( 99.7505% of 40) Natural Rydberg Basis 0.09978 ( 0.2495% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.27)2p( 2.84)3S( 0.01)3p( 0.02)3d( 0.01) Cl 2 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99988 2 C 1 S Val( 2S) 0.76886 3 C 1 S Ryd( 3S) 0.00489 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.98324 7 C 1 px Ryd( 3p) 0.00101 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39684 11 C 1 py Ryd( 3p) 0.00621 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.66548 15 C 1 pz Ryd( 3p) 0.00158 16 C 1 pz Ryd( 4p) 0.00011 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00068 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00144 22 C 1 dz2 Ryd( 3d) 0.00105 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99981 25 Cl 2 S Val( 3S) 0.92194 26 Cl 2 S Ryd( 4S) 0.00454 27 Cl 2 S Ryd( 5S) 0.00036 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.99800 32 Cl 2 px Ryd( 4p) 0.00507 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00001 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99996 37 Cl 2 py Val( 3p) 0.70561 38 Cl 2 py Ryd( 4p) 0.00261 39 Cl 2 py Ryd( 5p) 0.00015 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99999 43 Cl 2 pz Val( 3p) 0.93377 44 Cl 2 pz Ryd( 4p) 0.00219 45 Cl 2 pz Ryd( 5p) 0.00012 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00313 49 Cl 2 dxz Ryd( 3d) 0.00082 50 Cl 2 dyz Ryd( 3d) 0.00217 51 Cl 2 dx2y2 Ryd( 3d) 0.00171 52 Cl 2 dz2 Ryd( 3d) 0.00077 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99981 55 Cl 3 S Val( 3S) 0.92228 56 Cl 3 S Ryd( 4S) 0.00452 57 Cl 3 S Ryd( 5S) 0.00035 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.99801 62 Cl 3 px Ryd( 4p) 0.00502 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00001 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99996 67 Cl 3 py Val( 3p) 0.70550 68 Cl 3 py Ryd( 4p) 0.00260 69 Cl 3 py Ryd( 5p) 0.00015 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99999 73 Cl 3 pz Val( 3p) 0.93403 74 Cl 3 pz Ryd( 4p) 0.00217 75 Cl 3 pz Ryd( 5p) 0.00012 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00311 79 Cl 3 dxz Ryd( 3d) 0.00081 80 Cl 3 dyz Ryd( 3d) 0.00216 81 Cl 3 dx2y2 Ryd( 3d) 0.00171 82 Cl 3 dz2 Ryd( 3d) 0.00077 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.83409 0.99988 2.81442 0.01979 3.83409 Cl 2 -0.08278 4.99974 3.55932 0.02372 8.58278 Cl 3 -0.08313 4.99975 3.55980 0.02358 8.58313 ======================================================================= * Total * -1.00000 10.99937 9.93354 0.06709 21.00000 Natural Population -------------------------------------------------------- Core 10.99937 ( 99.9942% of 11) Valence 9.93354 ( 99.3354% of 10) Natural Minimal Basis 20.93291 ( 99.6805% of 21) Natural Rydberg Basis 0.06709 ( 0.3195% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.77)2p( 2.05)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91517 0.08483 11 2 0 8 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99936 ( 99.994% of 11) Valence Lewis 9.91581 ( 99.158% of 10) ================== ============================ Total Lewis 20.91517 ( 99.596% of 21) ----------------------------------------------------- Valence non-Lewis 0.04677 ( 0.223% of 21) Rydberg non-Lewis 0.03806 ( 0.181% of 21) ================== ============================ Total non-Lewis 0.08483 ( 0.404% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99810) BD ( 1) C 1 -Cl 2 ( 41.14%) 0.6414* C 1 s( 20.63%)p 3.83( 79.07%)d 0.01( 0.30%) 0.0000 0.4520 -0.0446 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7029 -0.0629 -0.0022 -0.0008 -0.5409 0.0063 0.0055 -0.0004 0.0000 0.0000 -0.0419 -0.0346 0.0043 ( 58.86%) 0.7672*Cl 2 s( 18.71%)p 4.32( 80.84%)d 0.02( 0.45%) 0.0000 0.0000 0.4283 -0.0601 0.0075 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8323 0.0566 0.0100 -0.0007 0.0000 0.0000 0.3348 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0369 -0.0515 -0.0220 2. (0.99809) BD ( 1) C 1 -Cl 3 ( 41.12%) 0.6413* C 1 s( 20.57%)p 3.85( 79.14%)d 0.01( 0.30%) 0.0000 -0.4513 0.0443 0.0003 0.0005 0.0000 0.0000 0.0000 0.0000 0.7032 -0.0626 -0.0023 -0.0008 0.5412 -0.0060 -0.0056 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 58.88%) 0.7673*Cl 3 s( 18.63%)p 4.34( 80.92%)d 0.02( 0.45%) 0.0000 0.0000 -0.4274 0.0599 -0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8329 0.0564 0.0100 -0.0007 0.0000 0.0000 -0.3345 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0514 0.0220 3. (0.99988) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99980) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) 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 7. (0.99996) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99981) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) 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 12. (0.99996) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99130) LP ( 1) C 1 s( 59.17%)p 0.69( 40.81%)d 0.00( 0.02%) 0.0001 0.7680 0.0428 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.6379 0.0332 0.0072 0.0041 0.0000 0.0000 0.0001 0.0015 -0.0150 15. (0.98469) LP ( 2) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0319 0.0041 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0210 0.0000 0.0000 0.0000 16. (0.99908) LP ( 1)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0318 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0023 0.0000 0.0000 0.0000 17. (0.99824) LP ( 2)Cl 2 s( 72.47%)p 0.38( 27.52%)d 0.00( 0.01%) 0.0000 -0.0002 0.8510 0.0209 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2488 -0.0171 0.0010 0.0017 0.0002 -0.0001 -0.4615 -0.0013 -0.0005 -0.0002 -0.0001 0.0000 0.0000 0.0102 0.0059 0.0004 18. (0.97438) LP ( 3)Cl 2 s( 9.18%)p 9.89( 90.78%)d 0.00( 0.03%) 0.0000 -0.0004 0.3028 -0.0106 -0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.4858 0.0073 0.0051 0.0005 0.0002 -0.0002 0.8194 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 -0.0092 0.0089 0.0127 19. (0.99908) LP ( 1)Cl 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0317 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0023 0.0000 0.0000 0.0000 20. (0.99825) LP ( 2)Cl 3 s( 72.48%)p 0.38( 27.51%)d 0.00( 0.01%) 0.0000 -0.0002 0.8511 0.0208 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.2478 0.0170 -0.0010 -0.0017 -0.0002 -0.0001 -0.4619 -0.0014 -0.0005 -0.0002 -0.0001 0.0000 0.0000 -0.0101 0.0058 0.0004 21. (0.97460) LP ( 3)Cl 3 s( 9.24%)p 9.82( 90.73%)d 0.00( 0.03%) 0.0000 -0.0004 0.3038 -0.0106 -0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.4855 -0.0072 -0.0051 -0.0005 -0.0002 -0.0001 0.8192 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 0.0092 0.0088 0.0126 22. (0.00429) RY*( 1) C 1 s( 0.00%)p 1.00( 94.70%)d 0.06( 5.29%) 0.0000 0.0003 0.0031 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0996 0.9653 -0.0526 -0.0512 -0.0004 -0.0021 0.0006 0.0001 0.0000 0.0000 0.2301 0.0008 0.0009 23. (0.00319) RY*( 2) C 1 s( 54.13%)p 0.14( 7.77%)d 0.70( 38.10%) 0.0000 0.0283 0.7351 0.0085 -0.0087 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0033 -0.0003 0.0001 -0.0617 -0.2528 0.0894 0.0448 0.0000 0.0000 -0.0018 0.4156 0.4564 24. (0.00095) RY*( 3) 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 -0.0016 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 0.0000 25. (0.00047) RY*( 4) C 1 s( 0.01%)p 1.00( 20.15%)d 3.96( 79.84%) 0.0000 0.0004 0.0086 -0.0032 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0349 -0.2125 0.3102 -0.2413 -0.0001 -0.0262 0.0022 -0.0016 0.0000 0.0000 0.8933 -0.0119 -0.0156 26. (0.00045) RY*( 5) C 1 s( 7.02%)p 8.12( 57.04%)d 5.12( 35.94%) 0.0000 0.0104 0.2398 -0.1058 -0.0373 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0056 -0.0106 0.0091 -0.0002 -0.7511 0.0464 -0.0618 0.0000 0.0000 -0.0306 -0.3522 -0.4842 27. (0.00027) RY*( 6) C 1 s( 0.00%)p 1.00( 8.78%)d10.39( 91.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 0.1872 0.2135 0.0840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.9551 0.0000 0.0000 0.0000 28. (0.00003) RY*( 7) C 1 s( 65.54%)p 0.16( 10.27%)d 0.37( 24.19%) 29. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 85.55%)d 0.17( 14.45%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 95.59%)d 0.05( 4.41%) 32. (0.00000) RY*(11) C 1 s( 1.95%)p49.97( 97.20%)d 0.44( 0.86%) 33. (0.00000) RY*(12) C 1 s( 2.20%)p44.35( 97.49%)d 0.14( 0.31%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 35. (0.00000) RY*(14) C 1 s( 99.71%)p 0.00( 0.04%)d 0.00( 0.26%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 96.32%)d 0.04( 3.68%) 37. (0.00000) RY*(16) C 1 s( 59.24%)p 0.30( 18.00%)d 0.38( 22.76%) 38. (0.00000) RY*(17) C 1 s( 9.85%)p 1.30( 12.78%)d 7.85( 77.36%) 39. (0.00795) RY*( 1)Cl 2 s( 0.00%)p 1.00( 51.27%)d 0.95( 48.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.7140 -0.0357 0.0362 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6212 -0.3185 0.0000 0.0000 0.0000 40. (0.00527) RY*( 2)Cl 2 s( 37.31%)p 0.95( 35.52%)d 0.73( 27.17%) 0.0000 0.0000 0.0041 0.5895 0.1596 0.0038 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0893 -0.0932 0.0133 -0.0128 0.0000 0.0210 -0.5668 0.1277 0.0074 -0.0014 0.0000 0.0000 -0.4597 0.0053 0.2457 41. (0.00084) RY*( 3)Cl 2 s( 21.59%)p 2.87( 62.02%)d 0.76( 16.39%) 0.0000 0.0000 -0.0152 0.0699 0.4591 -0.0028 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0604 0.7773 -0.0775 -0.0601 -0.0113 0.0000 -0.0270 0.0096 -0.0314 -0.0219 0.0172 0.0000 0.0000 -0.0229 -0.3515 -0.1997 42. (0.00008) RY*( 4)Cl 2 s( 9.39%)p 6.48( 60.81%)d 3.17( 29.80%) 43. (0.00005) RY*( 5)Cl 2 s( 0.00%)p 1.00( 86.62%)d 0.15( 13.38%) 44. (0.00001) RY*( 6)Cl 2 s( 23.93%)p 1.14( 27.35%)d 2.04( 48.72%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 98.85%)d 0.01( 1.15%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 47. (0.00000) RY*( 9)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 48. (0.00000) RY*(10)Cl 2 s( 3.01%)p31.01( 93.39%)d 1.20( 3.60%) 49. (0.00000) RY*(11)Cl 2 s( 4.06%)p22.77( 92.48%)d 0.85( 3.46%) 50. (0.00000) RY*(12)Cl 2 s( 0.11%)p99.99( 99.73%)d 1.39( 0.16%) 51. (0.00001) RY*(13)Cl 2 s( 31.42%)p 2.08( 65.30%)d 0.10( 3.28%) 52. (0.00000) RY*(14)Cl 2 s( 19.29%)p 3.22( 62.12%)d 0.96( 18.59%) 53. (0.00000) RY*(15)Cl 2 s( 0.78%)p99.99( 98.71%)d 0.65( 0.51%) 54. (0.00000) RY*(16)Cl 2 s( 0.08%)p99.99( 99.86%)d 0.62( 0.05%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 44.65%)d 1.24( 55.35%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 18.66%)d 4.36( 81.34%) 57. (0.00000) RY*(19)Cl 2 s( 98.47%)p 0.01( 1.26%)d 0.00( 0.27%) 58. (0.00000) RY*(20)Cl 2 s( 38.46%)p 0.01( 0.41%)d 1.59( 61.13%) 59. (0.00000) RY*(21)Cl 2 s( 11.73%)p 0.16( 1.89%)d 7.36( 86.38%) 60. (0.00788) RY*( 1)Cl 3 s( 0.00%)p 1.00( 51.23%)d 0.95( 48.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0170 0.7138 -0.0360 0.0361 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6216 -0.3183 0.0000 0.0000 0.0000 61. (0.00525) RY*( 2)Cl 3 s( 37.46%)p 0.94( 35.40%)d 0.72( 27.14%) 0.0000 0.0000 0.0040 0.5908 0.1599 0.0039 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0145 0.0872 0.0938 -0.0135 0.0128 0.0000 0.0209 -0.5659 0.1278 0.0073 -0.0014 0.0000 0.0000 0.4601 0.0036 0.2443 62. (0.00084) RY*( 3)Cl 3 s( 21.52%)p 2.88( 62.01%)d 0.77( 16.47%) 0.0000 0.0000 -0.0152 0.0668 0.4588 -0.0030 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0605 -0.7772 0.0769 0.0607 0.0113 0.0000 -0.0271 0.0096 -0.0323 -0.0216 0.0171 0.0000 0.0000 0.0216 -0.3521 -0.2006 63. (0.00008) RY*( 4)Cl 3 s( 9.35%)p 6.52( 60.98%)d 3.17( 29.66%) 64. (0.00005) RY*( 5)Cl 3 s( 0.00%)p 1.00( 86.64%)d 0.15( 13.36%) 65. (0.00001) RY*( 6)Cl 3 s( 23.79%)p 1.15( 27.36%)d 2.05( 48.85%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 68. (0.00000) RY*( 9)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 69. (0.00000) RY*(10)Cl 3 s( 3.02%)p30.94( 93.39%)d 1.19( 3.59%) 70. (0.00000) RY*(11)Cl 3 s( 4.09%)p22.57( 92.42%)d 0.85( 3.49%) 71. (0.00000) RY*(12)Cl 3 s( 0.11%)p99.99( 99.74%)d 1.39( 0.15%) 72. (0.00001) RY*(13)Cl 3 s( 31.52%)p 2.07( 65.27%)d 0.10( 3.21%) 73. (0.00000) RY*(14)Cl 3 s( 19.27%)p 3.23( 62.17%)d 0.96( 18.56%) 74. (0.00000) RY*(15)Cl 3 s( 0.78%)p99.99( 98.70%)d 0.66( 0.51%) 75. (0.00000) RY*(16)Cl 3 s( 0.08%)p99.99( 99.86%)d 0.63( 0.05%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 44.66%)d 1.24( 55.34%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 18.64%)d 4.36( 81.36%) 78. (0.00000) RY*(19)Cl 3 s( 98.49%)p 0.01( 1.25%)d 0.00( 0.26%) 79. (0.00000) RY*(20)Cl 3 s( 38.42%)p 0.01( 0.42%)d 1.59( 61.16%) 80. (0.00000) RY*(21)Cl 3 s( 11.74%)p 0.16( 1.88%)d 7.36( 86.39%) 81. (0.02328) BD*( 1) C 1 -Cl 2 ( 58.86%) 0.7672* C 1 s( 20.63%)p 3.83( 79.07%)d 0.01( 0.30%) 0.0000 0.4520 -0.0446 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7029 -0.0629 -0.0022 -0.0008 -0.5409 0.0063 0.0055 -0.0004 0.0000 0.0000 -0.0419 -0.0346 0.0043 ( 41.14%) -0.6414*Cl 2 s( 18.71%)p 4.32( 80.84%)d 0.02( 0.45%) 0.0000 0.0000 0.4283 -0.0601 0.0075 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8323 0.0566 0.0100 -0.0007 0.0000 0.0000 0.3348 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0369 -0.0515 -0.0220 82. (0.02349) BD*( 1) C 1 -Cl 3 ( 58.88%) 0.7673* C 1 s( 20.57%)p 3.85( 79.14%)d 0.01( 0.30%) 0.0000 -0.4513 0.0443 0.0003 0.0005 0.0000 0.0000 0.0000 0.0000 0.7032 -0.0626 -0.0023 -0.0008 0.5412 -0.0060 -0.0056 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 41.12%) -0.6413*Cl 3 s( 18.63%)p 4.34( 80.92%)d 0.02( 0.45%) 0.0000 0.0000 -0.4274 0.0599 -0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8329 0.0564 0.0100 -0.0007 0.0000 0.0000 -0.3345 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0514 0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 129.7 90.0 13.7 67.8 270.0 3.8 2. BD ( 1) C 1 -Cl 3 116.0 270.0 129.7 270.0 13.8 67.8 90.0 3.8 14. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) C 1 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 1)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 153.2 90.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 30.9 90.0 -- -- -- -- 19. LP ( 1)Cl 3 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 153.3 270.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 30.9 270.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99810 2. BD ( 1) C 1 -Cl 3 0.99809 3. CR ( 1) C 1 0.99988 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99980 6. CR ( 3)Cl 2 1.00000 7. CR ( 4)Cl 2 0.99996 8. CR ( 5)Cl 2 0.99999 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99981 11. CR ( 3)Cl 3 1.00000 12. CR ( 4)Cl 3 0.99996 13. CR ( 5)Cl 3 0.99999 14. LP ( 1) C 1 0.99130 15. LP ( 2) C 1 0.98469 16. LP ( 1)Cl 2 0.99908 17. LP ( 2)Cl 2 0.99824 18. LP ( 3)Cl 2 0.97438 19. LP ( 1)Cl 3 0.99908 20. LP ( 2)Cl 3 0.99825 21. LP ( 3)Cl 3 0.97460 22. RY*( 1) C 1 0.00429 23. RY*( 2) C 1 0.00319 24. RY*( 3) C 1 0.00095 25. RY*( 4) C 1 0.00047 26. RY*( 5) C 1 0.00045 27. RY*( 6) C 1 0.00027 28. RY*( 7) C 1 0.00003 29. RY*( 8) C 1 0.00002 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00795 40. RY*( 2)Cl 2 0.00527 41. RY*( 3)Cl 2 0.00084 42. RY*( 4)Cl 2 0.00008 43. RY*( 5)Cl 2 0.00005 44. RY*( 6)Cl 2 0.00001 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00788 61. RY*( 2)Cl 3 0.00525 62. RY*( 3)Cl 3 0.00084 63. RY*( 4)Cl 3 0.00008 64. RY*( 5)Cl 3 0.00005 65. RY*( 6)Cl 3 0.00001 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.02328 82. BD*( 1) C 1 -Cl 3 0.02349 ------------------------------- Total Lewis 20.91517 ( 99.5961%) Valence non-Lewis 0.04677 ( 0.2227%) Rydberg non-Lewis 0.03806 ( 0.1812%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99974 2 C 1 S Val( 2S) 0.50211 3 C 1 S Ryd( 3S) 0.00065 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.18881 7 C 1 px Ryd( 3p) 0.00013 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39684 11 C 1 py Ryd( 3p) 0.00621 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.20517 15 C 1 pz Ryd( 3p) 0.00118 16 C 1 pz Ryd( 4p) 0.00007 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00054 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00102 22 C 1 dz2 Ryd( 3d) 0.00104 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99976 25 Cl 2 S Val( 3S) 0.92131 26 Cl 2 S Ryd( 4S) 0.00124 27 Cl 2 S Ryd( 5S) 0.00020 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.90349 32 Cl 2 px Ryd( 4p) 0.00020 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99995 37 Cl 2 py Val( 3p) 0.69641 38 Cl 2 py Ryd( 4p) 0.00228 39 Cl 2 py Ryd( 5p) 0.00006 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99997 43 Cl 2 pz Val( 3p) 0.81599 44 Cl 2 pz Ryd( 4p) 0.00069 45 Cl 2 pz Ryd( 5p) 0.00003 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00067 49 Cl 2 dxz Ryd( 3d) 0.00012 50 Cl 2 dyz Ryd( 3d) 0.00184 51 Cl 2 dx2y2 Ryd( 3d) 0.00165 52 Cl 2 dz2 Ryd( 3d) 0.00050 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99976 55 Cl 3 S Val( 3S) 0.92164 56 Cl 3 S Ryd( 4S) 0.00123 57 Cl 3 S Ryd( 5S) 0.00020 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.90398 62 Cl 3 px Ryd( 4p) 0.00020 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99995 67 Cl 3 py Val( 3p) 0.69611 68 Cl 3 py Ryd( 4p) 0.00227 69 Cl 3 py Ryd( 5p) 0.00006 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99997 73 Cl 3 pz Val( 3p) 0.81635 74 Cl 3 pz Ryd( 4p) 0.00069 75 Cl 3 pz Ryd( 5p) 0.00003 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00067 79 Cl 3 dxz Ryd( 3d) 0.00012 80 Cl 3 dyz Ryd( 3d) 0.00184 81 Cl 3 dx2y2 Ryd( 3d) 0.00164 82 Cl 3 dz2 Ryd( 3d) 0.00050 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.69373 0.99974 1.29293 0.01360 2.30627 Cl 2 0.15356 4.99968 3.33720 0.00957 8.34644 Cl 3 0.15271 4.99968 3.33808 0.00952 8.34729 ======================================================================= * Total * 1.00000 10.99909 7.96821 0.03269 19.00000 Natural Population -------------------------------------------------------- Core 10.99909 ( 99.9918% of 11) Valence 7.96821 ( 99.6026% of 8) Natural Minimal Basis 18.96731 ( 99.8279% of 19) Natural Rydberg Basis 0.03269 ( 0.1721% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.50)2p( 0.79)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.42) Cl 3 [core]3S( 0.92)3p( 2.42) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 18.59552 0.40448 11 2 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99909 ( 99.992% of 11) Valence Lewis 7.59643 ( 94.955% of 8) ================== ============================ Total Lewis 18.59552 ( 97.871% of 19) ----------------------------------------------------- Valence non-Lewis 0.39556 ( 2.082% of 19) Rydberg non-Lewis 0.00892 ( 0.047% of 19) ================== ============================ Total non-Lewis 0.40448 ( 2.129% of 19) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99541) BD ( 1) C 1 -Cl 2 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0224 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7034 -0.0606 -0.0014 -0.0017 -0.1622 0.0206 0.0068 0.0011 0.0000 0.0000 -0.0384 -0.0298 -0.0059 ( 54.06%) 0.7353*Cl 2 s( 15.28%)p 5.51( 84.17%)d 0.04( 0.55%) 0.0000 0.0000 0.3881 -0.0449 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7730 0.0585 0.0072 -0.0001 -0.0003 0.0000 0.4898 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 -0.0527 -0.0508 -0.0131 2. (0.99540) BD ( 1) C 1 -Cl 3 ( 45.95%) 0.6779* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6869 -0.0220 -0.0003 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7036 0.0604 0.0015 0.0017 -0.1616 0.0205 0.0069 0.0011 0.0000 0.0000 0.0383 -0.0297 -0.0059 ( 54.05%) 0.7352*Cl 3 s( 15.21%)p 5.54( 84.24%)d 0.04( 0.55%) 0.0000 0.0000 0.3872 -0.0447 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7736 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4896 -0.0283 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0526 -0.0508 -0.0132 3. (0.99974) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99976) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99995) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99997) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99976) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.18948) LP*( 1) C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0257 -0.0032 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0534 0.0000 0.0000 0.0000 15. (0.18457) LP*( 2) C 1 s( 5.10%)p18.49( 94.35%)d 0.11( 0.55%) 0.0000 0.2254 -0.0145 -0.0018 0.0016 0.0000 0.0000 0.0000 0.0000 0.0005 0.0001 0.0000 0.0000 0.9701 0.0474 -0.0092 -0.0021 0.0000 0.0000 0.0001 -0.0196 -0.0714 16. (0.99228) LP ( 1)Cl 2 s( 81.75%)p 0.22( 18.24%)d 0.00( 0.01%) 0.0000 -0.0005 0.9041 0.0116 -0.0026 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.4248 -0.0110 0.0035 0.0017 0.0003 -0.0002 -0.0415 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 0.0053 0.0084 0.0051 17. (0.90572) LP ( 2)Cl 2 s( 3.14%)p30.87( 96.79%)d 0.02( 0.07%) 0.0000 -0.0005 0.1771 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.4613 -0.0041 -0.0006 0.0002 0.0002 -0.0005 -0.8689 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 0.0145 -0.0134 -0.0188 18. (0.90433) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9995 0.0113 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 0.0115 0.0000 0.0000 0.0000 19. (0.99231) LP ( 1)Cl 3 s( 81.80%)p 0.22( 18.19%)d 0.00( 0.01%) 0.0000 -0.0005 0.9044 0.0115 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.4243 0.0110 -0.0035 -0.0017 -0.0003 -0.0002 -0.0404 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 -0.0052 0.0083 0.0051 20. (0.90618) LP ( 2)Cl 3 s( 3.16%)p30.67( 96.77%)d 0.02( 0.07%) 0.0000 -0.0005 0.1776 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.4608 0.0041 0.0006 -0.0002 -0.0002 -0.0005 -0.8691 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 -0.0144 -0.0133 -0.0187 21. (0.90481) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9995 0.0114 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0254 0.0114 0.0000 0.0000 0.0000 22. (0.00425) RY*( 1) C 1 s( 0.00%)p 1.00( 94.97%)d 0.05( 5.03%) 0.0000 0.0002 0.0015 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0952 0.9671 -0.0548 -0.0495 -0.0002 -0.0016 0.0004 0.0000 0.0000 0.0000 0.2242 -0.0001 -0.0001 23. (0.00095) RY*( 2) 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 -0.0002 -0.0014 0.0002 0.0002 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 24. (0.00047) RY*( 3) C 1 s( 16.08%)p 3.92( 63.03%)d 1.30( 20.90%) 0.0000 0.0226 0.3832 -0.1097 -0.0375 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0000 0.0008 0.0063 -0.7894 0.0648 -0.0531 0.0000 0.0000 -0.0002 -0.2533 -0.3805 25. (0.00046) RY*( 4) C 1 s( 0.00%)p 1.00( 19.73%)d 4.07( 80.27%) 0.0000 0.0001 0.0009 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0312 0.2056 -0.3095 0.2414 0.0001 0.0002 -0.0005 -0.0004 0.0000 0.0000 -0.8960 0.0009 0.0001 26. (0.00005) RY*( 5) C 1 s( 28.12%)p 0.26( 7.37%)d 2.29( 64.51%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 85.60%)d 0.17( 14.40%) 28. (0.00000) RY*( 7) C 1 s( 99.64%)p 0.00( 0.05%)d 0.00( 0.31%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 9) C 1 s( 83.59%)p 0.20( 16.36%)d 0.00( 0.06%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 32. (0.00000) RY*(11) C 1 s( 3.61%)p26.31( 95.03%)d 0.37( 1.35%) 33. (0.00000) RY*(12) C 1 s( 0.33%)p99.99( 99.52%)d 0.45( 0.15%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*(16) C 1 s( 28.62%)p 0.15( 4.15%)d 2.35( 67.23%) 38. (0.00000) RY*(17) C 1 s( 40.44%)p 0.37( 14.80%)d 1.11( 44.76%) 39. (0.00099) RY*( 1)Cl 2 s( 15.98%)p 3.90( 62.29%)d 1.36( 21.73%) 0.0000 0.0000 -0.0135 -0.1792 0.3570 -0.0059 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0560 0.7412 -0.0301 -0.0649 -0.0059 0.0000 -0.0233 0.2381 -0.0860 -0.0202 0.0160 0.0000 0.0000 0.1781 -0.3232 -0.2848 40. (0.00022) RY*( 2)Cl 2 s( 0.00%)p 1.00( 60.57%)d 0.65( 39.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.6294 -0.4474 -0.0926 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6155 -0.1240 0.0000 0.0000 0.0000 41. (0.00011) RY*( 3)Cl 2 s( 8.84%)p 4.75( 41.99%)d 5.56( 49.17%) 0.0000 0.0000 -0.0078 0.2634 -0.0846 0.1087 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.3408 -0.2183 0.2865 0.0371 0.0000 -0.0318 0.1345 0.3374 -0.1963 0.0275 0.0000 0.0000 -0.6841 0.0197 0.1526 42. (0.00001) RY*( 4)Cl 2 s( 14.40%)p 2.74( 39.48%)d 3.20( 46.13%) 43. (0.00000) RY*( 5)Cl 2 s( 78.44%)p 0.24( 18.49%)d 0.04( 3.07%) 44. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 47. (0.00000) RY*( 9)Cl 2 s( 63.18%)p 0.51( 32.50%)d 0.07( 4.32%) 48. (0.00000) RY*(10)Cl 2 s( 7.71%)p11.69( 90.17%)d 0.27( 2.12%) 49. (0.00000) RY*(11)Cl 2 s( 7.51%)p12.17( 91.39%)d 0.15( 1.10%) 50. (0.00000) RY*(12)Cl 2 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 51. (0.00001) RY*(13)Cl 2 s( 0.65%)p99.99( 97.29%)d 3.15( 2.05%) 52. (0.00000) RY*(14)Cl 2 s( 97.61%)p 0.02( 2.09%)d 0.00( 0.30%) 53. (0.00000) RY*(15)Cl 2 s( 2.32%)p41.83( 97.23%)d 0.19( 0.44%) 54. (0.00000) RY*(16)Cl 2 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 38.92%)d 1.57( 61.08%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 57. (0.00000) RY*(19)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 58. (0.00000) RY*(20)Cl 2 s( 2.44%)p 3.46( 8.44%)d36.52( 89.12%) 59. (0.00000) RY*(21)Cl 2 s( 0.66%)p30.06( 19.75%)d99.99( 79.59%) 60. (0.00098) RY*( 1)Cl 3 s( 16.08%)p 3.87( 62.18%)d 1.35( 21.75%) 0.0000 0.0000 -0.0135 -0.1811 0.3574 -0.0061 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0560 -0.7408 0.0297 0.0655 0.0059 0.0000 -0.0234 0.2365 -0.0865 -0.0198 0.0159 0.0000 0.0000 -0.1783 -0.3234 -0.2848 61. (0.00022) RY*( 2)Cl 3 s( 0.00%)p 1.00( 60.63%)d 0.65( 39.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6294 -0.4481 -0.0918 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6152 -0.1236 0.0000 0.0000 0.0000 62. (0.00011) RY*( 3)Cl 3 s( 8.85%)p 4.76( 42.14%)d 5.54( 49.01%) 0.0000 0.0000 -0.0078 0.2634 -0.0855 0.1082 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.3413 0.2179 -0.2879 -0.0368 0.0000 -0.0317 0.1371 0.3365 -0.1975 0.0278 0.0000 0.0000 0.6832 0.0185 0.1514 63. (0.00001) RY*( 4)Cl 3 s( 14.33%)p 2.75( 39.38%)d 3.23( 46.29%) 64. (0.00000) RY*( 5)Cl 3 s( 78.64%)p 0.23( 18.34%)d 0.04( 3.02%) 65. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 68. (0.00000) RY*( 9)Cl 3 s( 62.80%)p 0.52( 32.84%)d 0.07( 4.36%) 69. (0.00000) RY*(10)Cl 3 s( 7.70%)p11.71( 90.19%)d 0.27( 2.10%) 70. (0.00000) RY*(11)Cl 3 s( 7.60%)p12.01( 91.30%)d 0.14( 1.10%) 71. (0.00000) RY*(12)Cl 3 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 72. (0.00001) RY*(13)Cl 3 s( 0.65%)p99.99( 97.32%)d 3.12( 2.03%) 73. (0.00000) RY*(14)Cl 3 s( 97.62%)p 0.02( 2.08%)d 0.00( 0.29%) 74. (0.00000) RY*(15)Cl 3 s( 2.34%)p41.55( 97.22%)d 0.19( 0.44%) 75. (0.00000) RY*(16)Cl 3 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 38.86%)d 1.57( 61.14%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 78. (0.00000) RY*(19)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 79. (0.00000) RY*(20)Cl 3 s( 2.45%)p 3.45( 8.46%)d36.37( 89.09%) 80. (0.00000) RY*(21)Cl 3 s( 0.67%)p29.53( 19.67%)d99.99( 79.67%) 81. (0.01074) BD*( 1) C 1 -Cl 2 ( 54.06%) 0.7353* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0224 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7034 -0.0606 -0.0014 -0.0017 -0.1622 0.0206 0.0068 0.0011 0.0000 0.0000 -0.0384 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 2 s( 15.28%)p 5.51( 84.17%)d 0.04( 0.55%) 0.0000 0.0000 0.3881 -0.0449 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7730 0.0585 0.0072 -0.0001 -0.0003 0.0000 0.4898 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 -0.0527 -0.0508 -0.0131 82. (0.01077) BD*( 1) C 1 -Cl 3 ( 54.05%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6869 -0.0220 -0.0003 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7036 0.0604 0.0015 0.0017 -0.1616 0.0205 0.0069 0.0011 0.0000 0.0000 0.0383 -0.0297 -0.0059 ( 45.95%) -0.6779*Cl 3 s( 15.21%)p 5.54( 84.24%)d 0.04( 0.55%) 0.0000 0.0000 0.3872 -0.0447 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7736 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4896 -0.0283 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0526 -0.0508 -0.0132 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 101.8 90.0 14.2 57.0 270.0 7.0 2. BD ( 1) C 1 -Cl 3 116.0 270.0 101.7 270.0 14.2 57.1 90.0 7.0 14. LP*( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 2) C 1 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 152.1 270.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 152.2 90.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99541 2. BD ( 1) C 1 -Cl 3 0.99540 3. CR ( 1) C 1 0.99974 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99976 6. CR ( 3)Cl 2 0.99999 7. CR ( 4)Cl 2 0.99995 8. CR ( 5)Cl 2 0.99997 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99976 11. CR ( 3)Cl 3 0.99999 12. CR ( 4)Cl 3 0.99995 13. CR ( 5)Cl 3 0.99997 14. LP*( 1) C 1 0.18948 15. LP*( 2) C 1 0.18457 16. LP ( 1)Cl 2 0.99228 17. LP ( 2)Cl 2 0.90572 18. LP ( 3)Cl 2 0.90433 19. LP ( 1)Cl 3 0.99231 20. LP ( 2)Cl 3 0.90618 21. LP ( 3)Cl 3 0.90481 22. RY*( 1) C 1 0.00425 23. RY*( 2) C 1 0.00095 24. RY*( 3) C 1 0.00047 25. RY*( 4) C 1 0.00046 26. RY*( 5) C 1 0.00005 27. RY*( 6) C 1 0.00002 28. RY*( 7) C 1 0.00000 29. RY*( 8) C 1 0.00000 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00099 40. RY*( 2)Cl 2 0.00022 41. RY*( 3)Cl 2 0.00011 42. RY*( 4)Cl 2 0.00001 43. RY*( 5)Cl 2 0.00000 44. RY*( 6)Cl 2 0.00000 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00098 61. RY*( 2)Cl 3 0.00022 62. RY*( 3)Cl 3 0.00011 63. RY*( 4)Cl 3 0.00001 64. RY*( 5)Cl 3 0.00000 65. RY*( 6)Cl 3 0.00000 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.01074 82. BD*( 1) C 1 -Cl 3 0.01077 ------------------------------- Total Lewis 18.59552 ( 97.8712%) Valence non-Lewis 0.39556 ( 2.0819%) Rydberg non-Lewis 0.00892 ( 0.0470%) ------------------------------- Total unit 1 19.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000647266 -0.000045236 2 17 0.000000000 0.000323678 -0.000135206 3 17 0.000000000 0.000323588 0.000180442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647266 RMS 0.000275140 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 21 alpha electrons 19 beta electrons nuclear repulsion energy 114.0429119781 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) = -958.423103253 A.U. after 9 cycles Convg = 0.3852D-08 -V/T = 2.0024 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60279-101.60279 -10.28996 -9.51601 -9.51599 Alpha occ. eigenvalues -- -7.28037 -7.28037 -7.27104 -7.27104 -7.27033 Alpha occ. eigenvalues -- -7.27033 -0.92913 -0.87374 -0.59583 -0.48360 Alpha occ. eigenvalues -- -0.41145 -0.40863 -0.35819 -0.35207 -0.14638 Alpha occ. eigenvalues -- -0.09770 Alpha virt. eigenvalues -- -0.01630 0.01534 0.02472 0.05681 0.05790 Alpha virt. eigenvalues -- 0.07337 0.09088 0.09637 0.10223 0.11151 Alpha virt. eigenvalues -- 0.11442 0.12250 0.15716 0.19521 0.39171 Alpha virt. eigenvalues -- 0.41547 0.42959 0.43298 0.45816 0.46339 Alpha virt. eigenvalues -- 0.49645 0.51706 0.53102 0.64434 0.68699 Alpha virt. eigenvalues -- 0.80160 0.80570 0.82250 0.82482 0.85252 Alpha virt. eigenvalues -- 0.87127 0.87138 0.88878 0.92385 1.12571 Alpha virt. eigenvalues -- 1.16669 1.37609 1.43923 1.50742 1.81153 Alpha virt. eigenvalues -- 1.87531 2.19979 2.22890 2.24760 2.25953 Alpha virt. eigenvalues -- 2.33444 2.42827 2.67079 2.77993 3.12810 Alpha virt. eigenvalues -- 9.62800 9.71114 23.24393 25.74740 25.76876 Alpha virt. eigenvalues -- 25.79327 25.79874 26.05152 26.25050 215.60869 Alpha virt. eigenvalues -- 215.68688 Electronic spatial extent (au): = 359.1064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4079 Tot= 0.4079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4846 YY= -29.1228 ZZ= -31.0594 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9290 YY= 1.4328 ZZ= -0.5038 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5788 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1718 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.9310 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.0299 YYYY= -353.8945 ZZZZ= -53.1787 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.4675 XXZZ= -15.3563 YYZZ= -70.2671 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.140429119781D+02 E-N=-2.503887315065D+03 KE= 9.561648770710D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.74787 420.37487 150.00020 140.22196 2 Cl(35) 0.09509 20.84739 7.43887 6.95394 3 Cl(35) 0.09509 20.84739 7.43887 6.95394 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.907022 -0.970216 0.063194 2 Atom 0.113062 -0.572284 0.459221 3 Atom 0.113062 -0.572284 0.459221 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.580265 3 Atom 0.000000 0.000000 0.580265 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9702 -130.194 -46.456 -43.428 0.0000 1.0000 0.0000 1 C(13) Bbb 0.0632 8.480 3.026 2.829 0.0000 0.0000 1.0000 Bcc 0.9070 121.714 43.430 40.599 1.0000 0.0000 0.0000 Baa -0.8329 -43.591 -15.554 -14.540 0.0000 0.9122 0.4097 2 Cl(35) Bbb 0.1131 5.917 2.111 1.974 1.0000 0.0000 0.0000 Bcc 0.7198 37.673 13.443 12.566 0.0000 -0.4097 0.9122 Baa -0.8329 -43.591 -15.554 -14.540 0.0000 0.9122 -0.4097 3 Cl(35) Bbb 0.1131 5.917 2.111 1.974 1.0000 0.0000 0.0000 Bcc 0.7198 37.673 13.443 12.566 0.0000 0.4097 0.9122 --------------------------------------------------------------------------------- ******************************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) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 2 C 1 S Val( 2S) 1.27145 3 C 1 S Ryd( 3S) 0.00552 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 1.17191 7 C 1 px Ryd( 3p) 0.00114 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.79341 11 C 1 py Ryd( 3p) 0.01241 12 C 1 py Ryd( 4p) 0.00014 13 C 1 py Ryd( 5p) 0.00010 14 C 1 pz Val( 2p) 0.87014 15 C 1 pz Ryd( 3p) 0.00275 16 C 1 pz Ryd( 4p) 0.00019 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00190 19 C 1 dxz Ryd( 3d) 0.00122 20 C 1 dyz Ryd( 3d) 0.00333 21 C 1 dx2y2 Ryd( 3d) 0.00246 22 C 1 dz2 Ryd( 3d) 0.00208 23 Cl 2 S Cor( 1S) 2.00000 24 Cl 2 S Cor( 2S) 1.99957 25 Cl 2 S Val( 3S) 1.84376 26 Cl 2 S Ryd( 4S) 0.00576 27 Cl 2 S Ryd( 5S) 0.00055 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.99999 31 Cl 2 px Val( 3p) 1.90183 32 Cl 2 px Ryd( 4p) 0.00523 33 Cl 2 px Ryd( 5p) 0.00010 34 Cl 2 px Ryd( 6p) 0.00002 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 1.99991 37 Cl 2 py Val( 3p) 1.40215 38 Cl 2 py Ryd( 4p) 0.00488 39 Cl 2 py Ryd( 5p) 0.00020 40 Cl 2 py Ryd( 6p) 0.00004 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 1.99995 43 Cl 2 pz Val( 3p) 1.74975 44 Cl 2 pz Ryd( 4p) 0.00286 45 Cl 2 pz Ryd( 5p) 0.00015 46 Cl 2 pz Ryd( 6p) 0.00002 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00378 49 Cl 2 dxz Ryd( 3d) 0.00094 50 Cl 2 dyz Ryd( 3d) 0.00400 51 Cl 2 dx2y2 Ryd( 3d) 0.00335 52 Cl 2 dz2 Ryd( 3d) 0.00127 53 Cl 3 S Cor( 1S) 2.00000 54 Cl 3 S Cor( 2S) 1.99957 55 Cl 3 S Val( 3S) 1.84376 56 Cl 3 S Ryd( 4S) 0.00576 57 Cl 3 S Ryd( 5S) 0.00055 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.99999 61 Cl 3 px Val( 3p) 1.90183 62 Cl 3 px Ryd( 4p) 0.00523 63 Cl 3 px Ryd( 5p) 0.00010 64 Cl 3 px Ryd( 6p) 0.00002 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 1.99991 67 Cl 3 py Val( 3p) 1.40215 68 Cl 3 py Ryd( 4p) 0.00488 69 Cl 3 py Ryd( 5p) 0.00020 70 Cl 3 py Ryd( 6p) 0.00004 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 1.99995 73 Cl 3 pz Val( 3p) 1.74975 74 Cl 3 pz Ryd( 4p) 0.00286 75 Cl 3 pz Ryd( 5p) 0.00015 76 Cl 3 pz Ryd( 6p) 0.00002 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00378 79 Cl 3 dxz Ryd( 3d) 0.00094 80 Cl 3 dyz Ryd( 3d) 0.00400 81 Cl 3 dx2y2 Ryd( 3d) 0.00335 82 Cl 3 dz2 Ryd( 3d) 0.00127 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.13988 1.99962 4.10691 0.03335 6.13988 Cl 2 0.06994 9.99942 6.89749 0.03314 16.93006 Cl 3 0.06994 9.99942 6.89749 0.03314 16.93006 ======================================================================= * Total * 0.00000 21.99846 17.90189 0.09964 40.00000 Natural Population -------------------------------------------------------- Core 21.99846 ( 99.9930% of 22) Valence 17.90189 ( 99.4550% of 18) Natural Minimal Basis 39.90036 ( 99.7509% of 40) Natural Rydberg Basis 0.09964 ( 0.2491% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.27)2p( 2.84)3S( 0.01)3p( 0.02)3d( 0.01) Cl 2 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99988 2 C 1 S Val( 2S) 0.76919 3 C 1 S Ryd( 3S) 0.00487 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.98328 7 C 1 px Ryd( 3p) 0.00101 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39671 11 C 1 py Ryd( 3p) 0.00621 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.66511 15 C 1 pz Ryd( 3p) 0.00158 16 C 1 pz Ryd( 4p) 0.00011 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00068 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00144 22 C 1 dz2 Ryd( 3d) 0.00105 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99981 25 Cl 2 S Val( 3S) 0.92219 26 Cl 2 S Ryd( 4S) 0.00452 27 Cl 2 S Ryd( 5S) 0.00035 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.99801 32 Cl 2 px Ryd( 4p) 0.00503 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00001 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99996 37 Cl 2 py Val( 3p) 0.70573 38 Cl 2 py Ryd( 4p) 0.00260 39 Cl 2 py Ryd( 5p) 0.00015 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99999 43 Cl 2 pz Val( 3p) 0.93376 44 Cl 2 pz Ryd( 4p) 0.00217 45 Cl 2 pz Ryd( 5p) 0.00012 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00311 49 Cl 2 dxz Ryd( 3d) 0.00081 50 Cl 2 dyz Ryd( 3d) 0.00216 51 Cl 2 dx2y2 Ryd( 3d) 0.00171 52 Cl 2 dz2 Ryd( 3d) 0.00077 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99981 55 Cl 3 S Val( 3S) 0.92219 56 Cl 3 S Ryd( 4S) 0.00452 57 Cl 3 S Ryd( 5S) 0.00035 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.99801 62 Cl 3 px Ryd( 4p) 0.00503 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00001 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99996 67 Cl 3 py Val( 3p) 0.70573 68 Cl 3 py Ryd( 4p) 0.00260 69 Cl 3 py Ryd( 5p) 0.00015 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99999 73 Cl 3 pz Val( 3p) 0.93376 74 Cl 3 pz Ryd( 4p) 0.00217 75 Cl 3 pz Ryd( 5p) 0.00012 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00311 79 Cl 3 dxz Ryd( 3d) 0.00081 80 Cl 3 dyz Ryd( 3d) 0.00216 81 Cl 3 dx2y2 Ryd( 3d) 0.00171 82 Cl 3 dz2 Ryd( 3d) 0.00077 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.83393 0.99988 2.81429 0.01976 3.83393 Cl 2 -0.08304 4.99975 3.55969 0.02361 8.58304 Cl 3 -0.08304 4.99975 3.55969 0.02361 8.58304 ======================================================================= * Total * -1.00000 10.99937 9.93366 0.06697 21.00000 Natural Population -------------------------------------------------------- Core 10.99937 ( 99.9942% of 11) Valence 9.93366 ( 99.3366% of 10) Natural Minimal Basis 20.93303 ( 99.6811% of 21) Natural Rydberg Basis 0.06697 ( 0.3189% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.77)2p( 2.05)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91527 0.08473 11 2 0 8 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99937 ( 99.994% of 11) Valence Lewis 9.91591 ( 99.159% of 10) ================== ============================ Total Lewis 20.91527 ( 99.597% of 21) ----------------------------------------------------- Valence non-Lewis 0.04675 ( 0.223% of 21) Rydberg non-Lewis 0.03798 ( 0.181% of 21) ================== ============================ Total non-Lewis 0.08473 ( 0.403% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99810) BD ( 1) C 1 -Cl 2 ( 41.12%) 0.6412* C 1 s( 20.57%)p 3.85( 79.14%)d 0.01( 0.30%) 0.0000 0.4513 -0.0444 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7031 -0.0627 -0.0023 -0.0008 -0.5413 0.0061 0.0055 -0.0004 0.0000 0.0000 -0.0418 -0.0346 0.0043 ( 58.88%) 0.7673*Cl 2 s( 18.66%)p 4.34( 80.90%)d 0.02( 0.45%) 0.0000 0.0000 0.4277 -0.0600 0.0075 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8325 0.0565 0.0100 -0.0007 0.0000 0.0000 0.3353 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0369 -0.0514 -0.0219 2. (0.99810) BD ( 1) C 1 -Cl 3 ( 41.12%) 0.6412* C 1 s( 20.57%)p 3.85( 79.14%)d 0.01( 0.30%) 0.0000 -0.4513 0.0444 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.7031 -0.0627 -0.0023 -0.0008 0.5413 -0.0061 -0.0055 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 58.88%) 0.7673*Cl 3 s( 18.66%)p 4.34( 80.90%)d 0.02( 0.45%) 0.0000 0.0000 -0.4277 0.0600 -0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8325 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3353 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0369 0.0514 0.0219 3. (0.99988) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99981) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) 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 7. (0.99996) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99981) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) 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 12. (0.99996) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99133) LP ( 1) C 1 s( 59.23%)p 0.69( 40.74%)d 0.00( 0.02%) 0.0001 0.7684 0.0427 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6374 0.0331 0.0072 0.0041 0.0000 0.0000 0.0000 0.0015 -0.0150 15. (0.98473) LP ( 2) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0319 0.0041 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0000 0.0000 0.0000 16. (0.99908) LP ( 1)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0317 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0023 0.0000 0.0000 0.0000 17. (0.99824) LP ( 2)Cl 2 s( 72.51%)p 0.38( 27.48%)d 0.00( 0.01%) 0.0000 -0.0002 0.8512 0.0208 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2480 -0.0170 0.0010 0.0017 0.0002 -0.0001 -0.4615 -0.0013 -0.0005 -0.0002 -0.0001 0.0000 0.0000 0.0101 0.0058 0.0004 18. (0.97451) LP ( 3)Cl 2 s( 9.19%)p 9.87( 90.77%)d 0.00( 0.03%) 0.0000 -0.0004 0.3030 -0.0106 -0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.4860 0.0072 0.0051 0.0005 0.0002 -0.0002 0.8192 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 -0.0092 0.0089 0.0127 19. (0.99908) LP ( 1)Cl 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0317 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0023 0.0000 0.0000 0.0000 20. (0.99824) LP ( 2)Cl 3 s( 72.51%)p 0.38( 27.48%)d 0.00( 0.01%) 0.0000 -0.0002 0.8512 0.0208 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.2480 0.0170 -0.0010 -0.0017 -0.0002 -0.0001 -0.4615 -0.0013 -0.0005 -0.0002 -0.0001 0.0000 0.0000 -0.0101 0.0058 0.0004 21. (0.97451) LP ( 3)Cl 3 s( 9.19%)p 9.87( 90.77%)d 0.00( 0.03%) 0.0000 -0.0004 0.3030 -0.0106 -0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.4860 -0.0072 -0.0051 -0.0005 -0.0002 -0.0002 0.8192 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 0.0092 0.0089 0.0127 22. (0.00429) RY*( 1) C 1 s( 0.00%)p 1.00( 94.71%)d 0.06( 5.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0996 0.9653 -0.0525 -0.0513 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2300 0.0000 0.0000 23. (0.00318) RY*( 2) C 1 s( 54.01%)p 0.14( 7.82%)d 0.71( 38.17%) 0.0000 0.0283 0.7342 0.0085 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0616 -0.2538 0.0894 0.0448 0.0000 0.0000 0.0000 0.4160 0.4568 24. (0.00095) RY*( 3) 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 25. (0.00047) RY*( 4) C 1 s( 0.00%)p 1.00( 20.13%)d 3.97( 79.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0350 -0.2125 0.3109 -0.2413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8937 0.0000 0.0000 26. (0.00045) RY*( 5) C 1 s( 7.01%)p 8.14( 57.08%)d 5.12( 35.90%) 0.0000 0.0104 0.2398 -0.1055 -0.0372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.7515 0.0467 -0.0620 0.0000 0.0000 0.0000 -0.3525 -0.4845 27. (0.00027) RY*( 6) C 1 s( 0.00%)p 1.00( 8.67%)d10.53( 91.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 0.1845 0.2133 0.0836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9557 0.0000 0.0000 0.0000 28. (0.00003) RY*( 7) C 1 s( 65.59%)p 0.16( 10.26%)d 0.37( 24.15%) 29. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 85.52%)d 0.17( 14.48%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 95.59%)d 0.05( 4.41%) 32. (0.00000) RY*(11) C 1 s( 1.96%)p49.64( 97.18%)d 0.44( 0.86%) 33. (0.00000) RY*(12) C 1 s( 2.19%)p44.50( 97.50%)d 0.14( 0.31%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) 35. (0.00000) RY*(14) C 1 s( 99.71%)p 0.00( 0.04%)d 0.00( 0.26%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 96.43%)d 0.04( 3.57%) 37. (0.00000) RY*(16) C 1 s( 59.27%)p 0.30( 18.00%)d 0.38( 22.73%) 38. (0.00000) RY*(17) C 1 s( 9.89%)p 1.29( 12.76%)d 7.82( 77.35%) 39. (0.00790) RY*( 1)Cl 2 s( 0.00%)p 1.00( 51.23%)d 0.95( 48.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7138 -0.0359 0.0361 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6213 -0.3188 0.0000 0.0000 0.0000 40. (0.00525) RY*( 2)Cl 2 s( 37.39%)p 0.95( 35.44%)d 0.73( 27.17%) 0.0000 0.0000 0.0040 0.5902 0.1597 0.0039 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 -0.0885 -0.0935 0.0135 -0.0128 0.0000 0.0209 -0.5661 0.1279 0.0074 -0.0014 0.0000 0.0000 -0.4598 0.0045 0.2453 41. (0.00084) RY*( 3)Cl 2 s( 21.53%)p 2.88( 62.03%)d 0.76( 16.43%) 0.0000 0.0000 -0.0152 0.0677 0.4588 -0.0029 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0605 0.7774 -0.0771 -0.0603 -0.0113 0.0000 -0.0271 0.0090 -0.0317 -0.0215 0.0172 0.0000 0.0000 -0.0228 -0.3518 -0.2001 42. (0.00008) RY*( 4)Cl 2 s( 9.35%)p 6.51( 60.83%)d 3.19( 29.82%) 43. (0.00005) RY*( 5)Cl 2 s( 0.00%)p 1.00( 86.61%)d 0.15( 13.39%) 44. (0.00001) RY*( 6)Cl 2 s( 23.79%)p 1.15( 27.44%)d 2.05( 48.77%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 47. (0.00000) RY*( 9)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 48. (0.00000) RY*(10)Cl 2 s( 3.02%)p30.97( 93.39%)d 1.19( 3.60%) 49. (0.00000) RY*(11)Cl 2 s( 4.07%)p22.72( 92.46%)d 0.85( 3.47%) 50. (0.00000) RY*(12)Cl 2 s( 0.11%)p99.99( 99.73%)d 1.39( 0.15%) 51. (0.00001) RY*(13)Cl 2 s( 31.56%)p 2.07( 65.22%)d 0.10( 3.22%) 52. (0.00000) RY*(14)Cl 2 s( 19.26%)p 3.23( 62.19%)d 0.96( 18.55%) 53. (0.00000) RY*(15)Cl 2 s( 0.78%)p99.99( 98.70%)d 0.66( 0.52%) 54. (0.00000) RY*(16)Cl 2 s( 0.08%)p99.99( 99.87%)d 0.63( 0.05%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 44.68%)d 1.24( 55.32%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 18.67%)d 4.36( 81.33%) 57. (0.00000) RY*(19)Cl 2 s( 98.49%)p 0.01( 1.25%)d 0.00( 0.26%) 58. (0.00000) RY*(20)Cl 2 s( 38.47%)p 0.01( 0.41%)d 1.59( 61.12%) 59. (0.00000) RY*(21)Cl 2 s( 11.75%)p 0.16( 1.88%)d 7.35( 86.37%) 60. (0.00790) RY*( 1)Cl 3 s( 0.00%)p 1.00( 51.23%)d 0.95( 48.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7138 -0.0359 0.0361 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6213 -0.3188 0.0000 0.0000 0.0000 61. (0.00525) RY*( 2)Cl 3 s( 37.39%)p 0.95( 35.44%)d 0.73( 27.17%) 0.0000 0.0000 0.0040 0.5902 0.1597 0.0039 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0885 0.0935 -0.0135 0.0128 0.0000 0.0209 -0.5661 0.1279 0.0074 -0.0014 0.0000 0.0000 0.4598 0.0045 0.2453 62. (0.00084) RY*( 3)Cl 3 s( 21.53%)p 2.88( 62.03%)d 0.76( 16.43%) 0.0000 0.0000 -0.0152 0.0677 0.4588 -0.0029 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0605 -0.7774 0.0771 0.0603 0.0113 0.0000 -0.0271 0.0090 -0.0317 -0.0215 0.0172 0.0000 0.0000 0.0228 -0.3518 -0.2001 63. (0.00008) RY*( 4)Cl 3 s( 9.35%)p 6.51( 60.83%)d 3.19( 29.82%) 64. (0.00005) RY*( 5)Cl 3 s( 0.00%)p 1.00( 86.61%)d 0.15( 13.39%) 65. (0.00001) RY*( 6)Cl 3 s( 23.79%)p 1.15( 27.44%)d 2.05( 48.77%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 68. (0.00000) RY*( 9)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 69. (0.00000) RY*(10)Cl 3 s( 3.02%)p30.97( 93.39%)d 1.19( 3.60%) 70. (0.00000) RY*(11)Cl 3 s( 4.07%)p22.72( 92.46%)d 0.85( 3.47%) 71. (0.00000) RY*(12)Cl 3 s( 0.11%)p99.99( 99.73%)d 1.39( 0.15%) 72. (0.00001) RY*(13)Cl 3 s( 31.56%)p 2.07( 65.22%)d 0.10( 3.22%) 73. (0.00000) RY*(14)Cl 3 s( 19.26%)p 3.23( 62.19%)d 0.96( 18.55%) 74. (0.00000) RY*(15)Cl 3 s( 0.78%)p99.99( 98.70%)d 0.66( 0.52%) 75. (0.00000) RY*(16)Cl 3 s( 0.08%)p99.99( 99.87%)d 0.63( 0.05%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 44.68%)d 1.24( 55.32%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 18.67%)d 4.36( 81.33%) 78. (0.00000) RY*(19)Cl 3 s( 98.49%)p 0.01( 1.25%)d 0.00( 0.26%) 79. (0.00000) RY*(20)Cl 3 s( 38.47%)p 0.01( 0.41%)d 1.59( 61.12%) 80. (0.00000) RY*(21)Cl 3 s( 11.75%)p 0.16( 1.88%)d 7.35( 86.37%) 81. (0.02337) BD*( 1) C 1 -Cl 2 ( 58.88%) 0.7673* C 1 s( 20.57%)p 3.85( 79.14%)d 0.01( 0.30%) 0.0000 0.4513 -0.0444 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7031 -0.0627 -0.0023 -0.0008 -0.5413 0.0061 0.0055 -0.0004 0.0000 0.0000 -0.0418 -0.0346 0.0043 ( 41.12%) -0.6412*Cl 2 s( 18.66%)p 4.34( 80.90%)d 0.02( 0.45%) 0.0000 0.0000 0.4277 -0.0600 0.0075 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8325 0.0565 0.0100 -0.0007 0.0000 0.0000 0.3353 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0369 -0.0514 -0.0219 82. (0.02337) BD*( 1) C 1 -Cl 3 ( 58.88%) 0.7673* C 1 s( 20.57%)p 3.85( 79.14%)d 0.01( 0.30%) 0.0000 -0.4513 0.0444 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.7031 -0.0627 -0.0023 -0.0008 0.5413 -0.0061 -0.0055 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 41.12%) -0.6412*Cl 3 s( 18.66%)p 4.34( 80.90%)d 0.02( 0.45%) 0.0000 0.0000 -0.4277 0.0600 -0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8325 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3353 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0369 0.0514 0.0219 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 129.8 90.0 13.7 67.7 270.0 3.8 2. BD ( 1) C 1 -Cl 3 116.0 270.0 129.8 270.0 13.7 67.7 90.0 3.8 14. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) C 1 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 1)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 153.2 90.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 30.9 90.0 -- -- -- -- 19. LP ( 1)Cl 3 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 153.2 270.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 30.9 270.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99810 2. BD ( 1) C 1 -Cl 3 0.99810 3. CR ( 1) C 1 0.99988 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99981 6. CR ( 3)Cl 2 1.00000 7. CR ( 4)Cl 2 0.99996 8. CR ( 5)Cl 2 0.99999 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99981 11. CR ( 3)Cl 3 1.00000 12. CR ( 4)Cl 3 0.99996 13. CR ( 5)Cl 3 0.99999 14. LP ( 1) C 1 0.99133 15. LP ( 2) C 1 0.98473 16. LP ( 1)Cl 2 0.99908 17. LP ( 2)Cl 2 0.99824 18. LP ( 3)Cl 2 0.97451 19. LP ( 1)Cl 3 0.99908 20. LP ( 2)Cl 3 0.99824 21. LP ( 3)Cl 3 0.97451 22. RY*( 1) C 1 0.00429 23. RY*( 2) C 1 0.00318 24. RY*( 3) C 1 0.00095 25. RY*( 4) C 1 0.00047 26. RY*( 5) C 1 0.00045 27. RY*( 6) C 1 0.00027 28. RY*( 7) C 1 0.00003 29. RY*( 8) C 1 0.00002 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00790 40. RY*( 2)Cl 2 0.00525 41. RY*( 3)Cl 2 0.00084 42. RY*( 4)Cl 2 0.00008 43. RY*( 5)Cl 2 0.00005 44. RY*( 6)Cl 2 0.00001 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00790 61. RY*( 2)Cl 3 0.00525 62. RY*( 3)Cl 3 0.00084 63. RY*( 4)Cl 3 0.00008 64. RY*( 5)Cl 3 0.00005 65. RY*( 6)Cl 3 0.00001 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.02337 82. BD*( 1) C 1 -Cl 3 0.02337 ------------------------------- Total Lewis 20.91527 ( 99.5965%) Valence non-Lewis 0.04675 ( 0.2226%) Rydberg non-Lewis 0.03798 ( 0.1809%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99974 2 C 1 S Val( 2S) 0.50225 3 C 1 S Ryd( 3S) 0.00064 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.18863 7 C 1 px Ryd( 3p) 0.00013 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39671 11 C 1 py Ryd( 3p) 0.00621 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.20503 15 C 1 pz Ryd( 3p) 0.00118 16 C 1 pz Ryd( 4p) 0.00007 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00054 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00102 22 C 1 dz2 Ryd( 3d) 0.00104 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99976 25 Cl 2 S Val( 3S) 0.92157 26 Cl 2 S Ryd( 4S) 0.00123 27 Cl 2 S Ryd( 5S) 0.00020 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.90383 32 Cl 2 px Ryd( 4p) 0.00020 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99995 37 Cl 2 py Val( 3p) 0.69642 38 Cl 2 py Ryd( 4p) 0.00227 39 Cl 2 py Ryd( 5p) 0.00006 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99997 43 Cl 2 pz Val( 3p) 0.81599 44 Cl 2 pz Ryd( 4p) 0.00069 45 Cl 2 pz Ryd( 5p) 0.00003 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00067 49 Cl 2 dxz Ryd( 3d) 0.00012 50 Cl 2 dyz Ryd( 3d) 0.00184 51 Cl 2 dx2y2 Ryd( 3d) 0.00164 52 Cl 2 dz2 Ryd( 3d) 0.00050 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99976 55 Cl 3 S Val( 3S) 0.92157 56 Cl 3 S Ryd( 4S) 0.00123 57 Cl 3 S Ryd( 5S) 0.00020 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.90383 62 Cl 3 px Ryd( 4p) 0.00020 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99995 67 Cl 3 py Val( 3p) 0.69642 68 Cl 3 py Ryd( 4p) 0.00227 69 Cl 3 py Ryd( 5p) 0.00006 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99997 73 Cl 3 pz Val( 3p) 0.81599 74 Cl 3 pz Ryd( 4p) 0.00069 75 Cl 3 pz Ryd( 5p) 0.00003 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00067 79 Cl 3 dxz Ryd( 3d) 0.00012 80 Cl 3 dyz Ryd( 3d) 0.00184 81 Cl 3 dx2y2 Ryd( 3d) 0.00164 82 Cl 3 dz2 Ryd( 3d) 0.00050 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.69404 0.99974 1.29262 0.01359 2.30596 Cl 2 0.15298 4.99968 3.33780 0.00954 8.34702 Cl 3 0.15298 4.99968 3.33780 0.00954 8.34702 ======================================================================= * Total * 1.00000 10.99910 7.96823 0.03267 19.00000 Natural Population -------------------------------------------------------- Core 10.99910 ( 99.9918% of 11) Valence 7.96823 ( 99.6029% of 8) Natural Minimal Basis 18.96733 ( 99.8281% of 19) Natural Rydberg Basis 0.03267 ( 0.1719% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.50)2p( 0.79)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.42) Cl 3 [core]3S( 0.92)3p( 2.42) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 18.59582 0.40418 11 2 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99909 ( 99.992% of 11) Valence Lewis 7.59673 ( 94.959% of 8) ================== ============================ Total Lewis 18.59582 ( 97.873% of 19) ----------------------------------------------------- Valence non-Lewis 0.39526 ( 2.080% of 19) Rydberg non-Lewis 0.00892 ( 0.047% of 19) ================== ============================ Total non-Lewis 0.40418 ( 2.127% of 19) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99538) BD ( 1) C 1 -Cl 2 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7035 -0.0605 -0.0015 -0.0017 -0.1619 0.0205 0.0069 0.0011 0.0000 0.0000 -0.0384 -0.0298 -0.0059 ( 54.06%) 0.7352*Cl 2 s( 15.22%)p 5.53( 84.23%)d 0.04( 0.55%) 0.0000 0.0000 0.3874 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7730 0.0584 0.0072 -0.0001 -0.0003 0.0000 0.4903 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 -0.0527 -0.0507 -0.0131 2. (0.99538) BD ( 1) C 1 -Cl 3 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7035 0.0605 0.0015 0.0017 -0.1619 0.0205 0.0069 0.0011 0.0000 0.0000 0.0384 -0.0298 -0.0059 ( 54.06%) 0.7352*Cl 3 s( 15.22%)p 5.53( 84.23%)d 0.04( 0.55%) 0.0000 0.0000 0.3874 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7730 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4903 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0527 -0.0507 -0.0131 3. (0.99974) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99976) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99995) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99997) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99976) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.18930) LP*( 1) C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0257 -0.0032 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0534 0.0000 0.0000 0.0000 15. (0.18443) LP*( 2) C 1 s( 5.10%)p18.49( 94.35%)d 0.11( 0.55%) 0.0000 0.2254 -0.0144 -0.0018 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9701 0.0475 -0.0092 -0.0021 0.0000 0.0000 0.0000 -0.0196 -0.0715 16. (0.99230) LP ( 1)Cl 2 s( 81.78%)p 0.22( 18.21%)d 0.00( 0.01%) 0.0000 -0.0005 0.9043 0.0116 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.4245 -0.0110 0.0035 0.0017 0.0003 -0.0002 -0.0408 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 0.0053 0.0083 0.0051 17. (0.90602) LP ( 2)Cl 2 s( 3.16%)p30.63( 96.77%)d 0.02( 0.07%) 0.0000 -0.0005 0.1777 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.4615 -0.0041 -0.0006 0.0002 0.0002 -0.0005 -0.8686 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 0.0144 -0.0134 -0.0187 18. (0.90466) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9995 0.0114 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0254 0.0115 0.0000 0.0000 0.0000 19. (0.99230) LP ( 1)Cl 3 s( 81.78%)p 0.22( 18.21%)d 0.00( 0.01%) 0.0000 -0.0005 0.9043 0.0116 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.4245 0.0110 -0.0035 -0.0017 -0.0003 -0.0002 -0.0408 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 -0.0053 0.0083 0.0051 20. (0.90602) LP ( 2)Cl 3 s( 3.16%)p30.63( 96.77%)d 0.02( 0.07%) 0.0000 -0.0005 0.1777 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.4615 0.0041 0.0006 -0.0002 -0.0002 -0.0005 -0.8686 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 -0.0144 -0.0134 -0.0187 21. (0.90466) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9995 0.0114 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0254 0.0115 0.0000 0.0000 0.0000 22. (0.00424) RY*( 1) C 1 s( 0.00%)p 1.00( 94.98%)d 0.05( 5.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0951 0.9671 -0.0547 -0.0495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2241 0.0000 0.0000 23. (0.00095) RY*( 2) 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 24. (0.00047) RY*( 3) C 1 s( 16.02%)p 3.93( 63.05%)d 1.31( 20.92%) 0.0000 0.0226 0.3826 -0.1093 -0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 -0.7896 0.0650 -0.0533 0.0000 0.0000 0.0000 -0.2535 -0.3808 25. (0.00046) RY*( 4) C 1 s( 0.00%)p 1.00( 19.75%)d 4.06( 80.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0312 -0.2055 0.3100 -0.2413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8958 0.0000 0.0000 26. (0.00005) RY*( 5) C 1 s( 28.11%)p 0.26( 7.41%)d 2.29( 64.49%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 85.57%)d 0.17( 14.43%) 28. (0.00000) RY*( 7) C 1 s( 99.64%)p 0.00( 0.05%)d 0.00( 0.31%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 9) C 1 s( 83.63%)p 0.20( 16.32%)d 0.00( 0.06%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(11) C 1 s( 3.63%)p26.18( 95.01%)d 0.38( 1.36%) 33. (0.00000) RY*(12) C 1 s( 0.33%)p99.99( 99.52%)d 0.44( 0.15%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*(16) C 1 s( 28.60%)p 0.15( 4.16%)d 2.35( 67.24%) 38. (0.00000) RY*(17) C 1 s( 40.46%)p 0.37( 14.79%)d 1.11( 44.75%) 39. (0.00099) RY*( 1)Cl 2 s( 16.04%)p 3.88( 62.23%)d 1.35( 21.73%) 0.0000 0.0000 -0.0135 -0.1807 0.3571 -0.0060 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0560 0.7412 -0.0298 -0.0651 -0.0059 0.0000 -0.0234 0.2366 -0.0861 -0.0198 0.0159 0.0000 0.0000 0.1777 -0.3233 -0.2849 40. (0.00022) RY*( 2)Cl 2 s( 0.00%)p 1.00( 60.56%)d 0.65( 39.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6289 -0.4481 -0.0919 0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6157 -0.1240 0.0000 0.0000 0.0000 41. (0.00011) RY*( 3)Cl 2 s( 8.77%)p 4.79( 42.05%)d 5.60( 49.18%) 0.0000 0.0000 -0.0078 0.2621 -0.0852 0.1082 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.3410 -0.2181 0.2868 0.0370 0.0000 -0.0318 0.1364 0.3367 -0.1971 0.0277 0.0000 0.0000 -0.6841 0.0198 0.1528 42. (0.00001) RY*( 4)Cl 2 s( 14.33%)p 2.76( 39.50%)d 3.22( 46.17%) 43. (0.00000) RY*( 5)Cl 2 s( 78.82%)p 0.23( 18.15%)d 0.04( 3.03%) 44. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 47. (0.00000) RY*( 9)Cl 2 s( 62.89%)p 0.52( 32.71%)d 0.07( 4.40%) 48. (0.00000) RY*(10)Cl 2 s( 7.69%)p11.73( 90.19%)d 0.28( 2.13%) 49. (0.00000) RY*(11)Cl 2 s( 7.51%)p12.16( 91.37%)d 0.15( 1.11%) 50. (0.00000) RY*(12)Cl 2 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 51. (0.00001) RY*(13)Cl 2 s( 0.65%)p99.99( 97.32%)d 3.15( 2.04%) 52. (0.00000) RY*(14)Cl 2 s( 97.61%)p 0.02( 2.09%)d 0.00( 0.30%) 53. (0.00000) RY*(15)Cl 2 s( 2.32%)p41.89( 97.24%)d 0.19( 0.44%) 54. (0.00000) RY*(16)Cl 2 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 38.93%)d 1.57( 61.07%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 57. (0.00000) RY*(19)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 58. (0.00000) RY*(20)Cl 2 s( 2.45%)p 3.44( 8.44%)d36.32( 89.10%) 59. (0.00000) RY*(21)Cl 2 s( 0.66%)p30.20( 19.84%)d99.99( 79.51%) 60. (0.00099) RY*( 1)Cl 3 s( 16.04%)p 3.88( 62.23%)d 1.35( 21.73%) 0.0000 0.0000 -0.0135 -0.1807 0.3571 -0.0060 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0560 -0.7412 0.0298 0.0651 0.0059 0.0000 -0.0234 0.2366 -0.0861 -0.0198 0.0159 0.0000 0.0000 -0.1777 -0.3233 -0.2849 61. (0.00022) RY*( 2)Cl 3 s( 0.00%)p 1.00( 60.56%)d 0.65( 39.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6289 -0.4481 -0.0919 0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6157 -0.1240 0.0000 0.0000 0.0000 62. (0.00011) RY*( 3)Cl 3 s( 8.77%)p 4.79( 42.05%)d 5.60( 49.18%) 0.0000 0.0000 -0.0078 0.2621 -0.0852 0.1082 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.3410 0.2181 -0.2868 -0.0370 0.0000 -0.0318 0.1364 0.3367 -0.1971 0.0277 0.0000 0.0000 0.6841 0.0198 0.1528 63. (0.00001) RY*( 4)Cl 3 s( 14.33%)p 2.76( 39.50%)d 3.22( 46.17%) 64. (0.00000) RY*( 5)Cl 3 s( 78.82%)p 0.23( 18.15%)d 0.04( 3.03%) 65. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 68. (0.00000) RY*( 9)Cl 3 s( 62.89%)p 0.52( 32.71%)d 0.07( 4.40%) 69. (0.00000) RY*(10)Cl 3 s( 7.69%)p11.73( 90.19%)d 0.28( 2.13%) 70. (0.00000) RY*(11)Cl 3 s( 7.51%)p12.16( 91.37%)d 0.15( 1.11%) 71. (0.00000) RY*(12)Cl 3 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 72. (0.00001) RY*(13)Cl 3 s( 0.65%)p99.99( 97.32%)d 3.15( 2.04%) 73. (0.00000) RY*(14)Cl 3 s( 97.61%)p 0.02( 2.09%)d 0.00( 0.30%) 74. (0.00000) RY*(15)Cl 3 s( 2.32%)p41.89( 97.24%)d 0.19( 0.44%) 75. (0.00000) RY*(16)Cl 3 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 38.93%)d 1.57( 61.07%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 78. (0.00000) RY*(19)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 79. (0.00000) RY*(20)Cl 3 s( 2.45%)p 3.44( 8.44%)d36.32( 89.10%) 80. (0.00000) RY*(21)Cl 3 s( 0.66%)p30.20( 19.84%)d99.99( 79.51%) 81. (0.01077) BD*( 1) C 1 -Cl 2 ( 54.06%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7035 -0.0605 -0.0015 -0.0017 -0.1619 0.0205 0.0069 0.0011 0.0000 0.0000 -0.0384 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 2 s( 15.22%)p 5.53( 84.23%)d 0.04( 0.55%) 0.0000 0.0000 0.3874 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7730 0.0584 0.0072 -0.0001 -0.0003 0.0000 0.4903 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 -0.0527 -0.0507 -0.0131 82. (0.01077) BD*( 1) C 1 -Cl 3 ( 54.06%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7035 0.0605 0.0015 0.0017 -0.1619 0.0205 0.0069 0.0011 0.0000 0.0000 0.0384 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 3 s( 15.22%)p 5.53( 84.23%)d 0.04( 0.55%) 0.0000 0.0000 0.3874 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7730 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4903 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0527 -0.0507 -0.0131 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 101.8 90.0 14.3 57.0 270.0 7.0 2. BD ( 1) C 1 -Cl 3 116.0 270.0 101.8 270.0 14.3 57.0 90.0 7.0 14. LP*( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 2) C 1 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 152.1 270.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 152.1 90.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99538 2. BD ( 1) C 1 -Cl 3 0.99538 3. CR ( 1) C 1 0.99974 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99976 6. CR ( 3)Cl 2 0.99999 7. CR ( 4)Cl 2 0.99995 8. CR ( 5)Cl 2 0.99997 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99976 11. CR ( 3)Cl 3 0.99999 12. CR ( 4)Cl 3 0.99995 13. CR ( 5)Cl 3 0.99997 14. LP*( 1) C 1 0.18930 15. LP*( 2) C 1 0.18443 16. LP ( 1)Cl 2 0.99230 17. LP ( 2)Cl 2 0.90602 18. LP ( 3)Cl 2 0.90466 19. LP ( 1)Cl 3 0.99230 20. LP ( 2)Cl 3 0.90602 21. LP ( 3)Cl 3 0.90466 22. RY*( 1) C 1 0.00424 23. RY*( 2) C 1 0.00095 24. RY*( 3) C 1 0.00047 25. RY*( 4) C 1 0.00046 26. RY*( 5) C 1 0.00005 27. RY*( 6) C 1 0.00002 28. RY*( 7) C 1 0.00000 29. RY*( 8) C 1 0.00000 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00099 40. RY*( 2)Cl 2 0.00022 41. RY*( 3)Cl 2 0.00011 42. RY*( 4)Cl 2 0.00001 43. RY*( 5)Cl 2 0.00000 44. RY*( 6)Cl 2 0.00000 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00099 61. RY*( 2)Cl 3 0.00022 62. RY*( 3)Cl 3 0.00011 63. RY*( 4)Cl 3 0.00001 64. RY*( 5)Cl 3 0.00000 65. RY*( 6)Cl 3 0.00000 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.01077 82. BD*( 1) C 1 -Cl 3 0.01077 ------------------------------- Total Lewis 18.59582 ( 97.8727%) Valence non-Lewis 0.39526 ( 2.0803%) Rydberg non-Lewis 0.00892 ( 0.0469%) ------------------------------- Total unit 1 19.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000304035 2 17 0.000000000 -0.000144134 0.000152018 3 17 0.000000000 0.000144134 0.000152018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304035 RMS 0.000141502 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 21 alpha electrons 19 beta electrons nuclear repulsion energy 114.0759647281 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) = -958.423103428 A.U. after 9 cycles Convg = 0.3788D-08 -V/T = 2.0024 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60280-101.60280 -10.28971 -9.51603 -9.51601 Alpha occ. eigenvalues -- -7.28039 -7.28039 -7.27106 -7.27106 -7.27035 Alpha occ. eigenvalues -- -7.27035 -0.92933 -0.87392 -0.59583 -0.48377 Alpha occ. eigenvalues -- -0.41155 -0.40875 -0.35823 -0.35214 -0.14611 Alpha occ. eigenvalues -- -0.09759 Alpha virt. eigenvalues -- -0.01615 0.01534 0.02480 0.05679 0.05789 Alpha virt. eigenvalues -- 0.07347 0.09088 0.09636 0.10229 0.11166 Alpha virt. eigenvalues -- 0.11448 0.12265 0.15726 0.19534 0.39165 Alpha virt. eigenvalues -- 0.41573 0.42955 0.43293 0.45810 0.46337 Alpha virt. eigenvalues -- 0.49645 0.51722 0.53116 0.64423 0.68675 Alpha virt. eigenvalues -- 0.80159 0.80561 0.82246 0.82478 0.85267 Alpha virt. eigenvalues -- 0.87136 0.87150 0.88906 0.92423 1.12622 Alpha virt. eigenvalues -- 1.16737 1.37609 1.43905 1.50829 1.81157 Alpha virt. eigenvalues -- 1.87701 2.19976 2.22910 2.24772 2.25956 Alpha virt. eigenvalues -- 2.33469 2.42817 2.67103 2.77975 3.12934 Alpha virt. eigenvalues -- 9.62848 9.71160 23.24459 25.74741 25.76891 Alpha virt. eigenvalues -- 25.79308 25.79888 26.05186 26.24977 215.60922 Alpha virt. eigenvalues -- 215.68738 Electronic spatial extent (au): = 359.0467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4095 Tot= 0.4095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4815 YY= -29.1150 ZZ= -31.0626 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9284 YY= 1.4380 ZZ= -0.5096 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5447 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1594 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.9068 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.0243 YYYY= -353.8157 ZZZZ= -53.1012 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.4628 XXZZ= -15.3403 YYZZ= -70.2623 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.140759647281D+02 E-N=-2.503954439854D+03 KE= 9.561672115760D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.74644 419.56808 149.71232 139.95285 2 Cl(35) 0.09542 20.91893 7.46439 6.97780 3 Cl(35) 0.09542 20.91893 7.46439 6.97780 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.905936 -0.970306 0.064370 2 Atom 0.114412 -0.572306 0.457894 3 Atom 0.114412 -0.572306 0.457894 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.579962 3 Atom 0.000000 0.000000 0.579962 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9703 -130.206 -46.461 -43.432 0.0000 1.0000 0.0000 1 C(13) Bbb 0.0644 8.638 3.082 2.881 0.0000 0.0000 1.0000 Bcc 0.9059 121.568 43.378 40.551 1.0000 0.0000 0.0000 Baa -0.8329 -43.591 -15.555 -14.541 0.0000 0.9122 0.4098 2 Cl(35) Bbb 0.1144 5.988 2.137 1.997 1.0000 0.0000 0.0000 Bcc 0.7185 37.603 13.418 12.543 0.0000 -0.4098 0.9122 Baa -0.8329 -43.591 -15.555 -14.541 0.0000 0.9122 -0.4098 3 Cl(35) Bbb 0.1144 5.988 2.137 1.997 1.0000 0.0000 0.0000 Bcc 0.7185 37.603 13.418 12.543 0.0000 0.4098 0.9122 --------------------------------------------------------------------------------- ******************************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) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 2 C 1 S Val( 2S) 1.27049 3 C 1 S Ryd( 3S) 0.00555 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 1.17220 7 C 1 px Ryd( 3p) 0.00115 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.79396 11 C 1 py Ryd( 3p) 0.01245 12 C 1 py Ryd( 4p) 0.00014 13 C 1 py Ryd( 5p) 0.00010 14 C 1 pz Val( 2p) 0.87115 15 C 1 pz Ryd( 3p) 0.00276 16 C 1 pz Ryd( 4p) 0.00019 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00191 19 C 1 dxz Ryd( 3d) 0.00122 20 C 1 dyz Ryd( 3d) 0.00333 21 C 1 dx2y2 Ryd( 3d) 0.00246 22 C 1 dz2 Ryd( 3d) 0.00208 23 Cl 2 S Cor( 1S) 2.00000 24 Cl 2 S Cor( 2S) 1.99957 25 Cl 2 S Val( 3S) 1.84342 26 Cl 2 S Ryd( 4S) 0.00577 27 Cl 2 S Ryd( 5S) 0.00056 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.99999 31 Cl 2 px Val( 3p) 1.90164 32 Cl 2 px Ryd( 4p) 0.00526 33 Cl 2 px Ryd( 5p) 0.00010 34 Cl 2 px Ryd( 6p) 0.00002 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 1.99991 37 Cl 2 py Val( 3p) 1.40148 38 Cl 2 py Ryd( 4p) 0.00489 39 Cl 2 py Ryd( 5p) 0.00020 40 Cl 2 py Ryd( 6p) 0.00004 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 1.99995 43 Cl 2 pz Val( 3p) 1.75038 44 Cl 2 pz Ryd( 4p) 0.00287 45 Cl 2 pz Ryd( 5p) 0.00015 46 Cl 2 pz Ryd( 6p) 0.00002 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00380 49 Cl 2 dxz Ryd( 3d) 0.00094 50 Cl 2 dyz Ryd( 3d) 0.00400 51 Cl 2 dx2y2 Ryd( 3d) 0.00336 52 Cl 2 dz2 Ryd( 3d) 0.00127 53 Cl 3 S Cor( 1S) 2.00000 54 Cl 3 S Cor( 2S) 1.99957 55 Cl 3 S Val( 3S) 1.84342 56 Cl 3 S Ryd( 4S) 0.00577 57 Cl 3 S Ryd( 5S) 0.00056 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.99999 61 Cl 3 px Val( 3p) 1.90164 62 Cl 3 px Ryd( 4p) 0.00526 63 Cl 3 px Ryd( 5p) 0.00010 64 Cl 3 px Ryd( 6p) 0.00002 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 1.99991 67 Cl 3 py Val( 3p) 1.40148 68 Cl 3 py Ryd( 4p) 0.00489 69 Cl 3 py Ryd( 5p) 0.00020 70 Cl 3 py Ryd( 6p) 0.00004 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 1.99995 73 Cl 3 pz Val( 3p) 1.75038 74 Cl 3 pz Ryd( 4p) 0.00287 75 Cl 3 pz Ryd( 5p) 0.00015 76 Cl 3 pz Ryd( 6p) 0.00002 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00380 79 Cl 3 dxz Ryd( 3d) 0.00094 80 Cl 3 dyz Ryd( 3d) 0.00400 81 Cl 3 dx2y2 Ryd( 3d) 0.00336 82 Cl 3 dz2 Ryd( 3d) 0.00127 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.14084 1.99962 4.10779 0.03344 6.14084 Cl 2 0.07042 9.99942 6.89692 0.03324 16.92958 Cl 3 0.07042 9.99942 6.89692 0.03324 16.92958 ======================================================================= * Total * 0.00000 21.99846 17.90162 0.09992 40.00000 Natural Population -------------------------------------------------------- Core 21.99846 ( 99.9930% of 22) Valence 17.90162 ( 99.4534% of 18) Natural Minimal Basis 39.90008 ( 99.7502% of 40) Natural Rydberg Basis 0.09992 ( 0.2498% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.27)2p( 2.84)3S( 0.01)3p( 0.02)3d( 0.01) Cl 2 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99988 2 C 1 S Val( 2S) 0.76852 3 C 1 S Ryd( 3S) 0.00490 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.98320 7 C 1 px Ryd( 3p) 0.00102 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39698 11 C 1 py Ryd( 3p) 0.00622 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.66585 15 C 1 pz Ryd( 3p) 0.00158 16 C 1 pz Ryd( 4p) 0.00011 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00068 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00144 22 C 1 dz2 Ryd( 3d) 0.00105 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99981 25 Cl 2 S Val( 3S) 0.92203 26 Cl 2 S Ryd( 4S) 0.00454 27 Cl 2 S Ryd( 5S) 0.00036 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.99800 32 Cl 2 px Ryd( 4p) 0.00506 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00001 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99996 37 Cl 2 py Val( 3p) 0.70538 38 Cl 2 py Ryd( 4p) 0.00261 39 Cl 2 py Ryd( 5p) 0.00015 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99999 43 Cl 2 pz Val( 3p) 0.93403 44 Cl 2 pz Ryd( 4p) 0.00219 45 Cl 2 pz Ryd( 5p) 0.00012 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00313 49 Cl 2 dxz Ryd( 3d) 0.00081 50 Cl 2 dyz Ryd( 3d) 0.00217 51 Cl 2 dx2y2 Ryd( 3d) 0.00171 52 Cl 2 dz2 Ryd( 3d) 0.00077 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99981 55 Cl 3 S Val( 3S) 0.92203 56 Cl 3 S Ryd( 4S) 0.00454 57 Cl 3 S Ryd( 5S) 0.00036 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.99800 62 Cl 3 px Ryd( 4p) 0.00506 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00001 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99996 67 Cl 3 py Val( 3p) 0.70538 68 Cl 3 py Ryd( 4p) 0.00261 69 Cl 3 py Ryd( 5p) 0.00015 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99999 73 Cl 3 pz Val( 3p) 0.93403 74 Cl 3 pz Ryd( 4p) 0.00219 75 Cl 3 pz Ryd( 5p) 0.00012 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00313 79 Cl 3 dxz Ryd( 3d) 0.00081 80 Cl 3 dyz Ryd( 3d) 0.00217 81 Cl 3 dx2y2 Ryd( 3d) 0.00171 82 Cl 3 dz2 Ryd( 3d) 0.00077 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.83426 0.99988 2.81456 0.01982 3.83426 Cl 2 -0.08287 4.99974 3.55944 0.02369 8.58287 Cl 3 -0.08287 4.99974 3.55944 0.02369 8.58287 ======================================================================= * Total * -1.00000 10.99937 9.93343 0.06720 21.00000 Natural Population -------------------------------------------------------- Core 10.99937 ( 99.9942% of 11) Valence 9.93343 ( 99.3343% of 10) Natural Minimal Basis 20.93280 ( 99.6800% of 21) Natural Rydberg Basis 0.06720 ( 0.3200% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.77)2p( 2.05)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91508 0.08492 11 2 0 8 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99936 ( 99.994% of 11) Valence Lewis 9.91572 ( 99.157% of 10) ================== ============================ Total Lewis 20.91508 ( 99.596% of 21) ----------------------------------------------------- Valence non-Lewis 0.04678 ( 0.223% of 21) Rydberg non-Lewis 0.03814 ( 0.182% of 21) ================== ============================ Total non-Lewis 0.08492 ( 0.404% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99810) BD ( 1) C 1 -Cl 2 ( 41.14%) 0.6414* C 1 s( 20.63%)p 3.83( 79.07%)d 0.01( 0.30%) 0.0000 0.4520 -0.0445 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7031 -0.0628 -0.0023 -0.0008 -0.5407 0.0062 0.0055 -0.0004 0.0000 0.0000 -0.0418 -0.0346 0.0043 ( 58.86%) 0.7672*Cl 2 s( 18.69%)p 4.33( 80.87%)d 0.02( 0.45%) 0.0000 0.0000 0.4280 -0.0600 0.0076 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8328 0.0565 0.0100 -0.0007 0.0000 0.0000 0.3341 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0368 -0.0515 -0.0220 2. (0.99810) BD ( 1) C 1 -Cl 3 ( 41.14%) 0.6414* C 1 s( 20.63%)p 3.83( 79.07%)d 0.01( 0.30%) 0.0000 -0.4520 0.0445 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.7031 -0.0628 -0.0023 -0.0008 0.5407 -0.0062 -0.0055 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 58.86%) 0.7672*Cl 3 s( 18.69%)p 4.33( 80.87%)d 0.02( 0.45%) 0.0000 0.0000 -0.4280 0.0600 -0.0076 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8328 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3341 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0515 0.0220 3. (0.99988) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99980) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) 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 7. (0.99996) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99980) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) 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 12. (0.99996) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99127) LP ( 1) C 1 s( 59.11%)p 0.69( 40.87%)d 0.00( 0.02%) 0.0001 0.7676 0.0428 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6384 0.0332 0.0072 0.0041 0.0000 0.0000 0.0000 0.0015 -0.0150 15. (0.98466) LP ( 2) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0319 0.0041 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0000 0.0000 0.0000 16. (0.99908) LP ( 1)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0318 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0023 0.0000 0.0000 0.0000 17. (0.99824) LP ( 2)Cl 2 s( 72.44%)p 0.38( 27.55%)d 0.00( 0.01%) 0.0000 -0.0002 0.8508 0.0209 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2485 -0.0171 0.0010 0.0017 0.0002 -0.0001 -0.4620 -0.0014 -0.0005 -0.0002 -0.0001 0.0000 0.0000 0.0101 0.0059 0.0004 18. (0.97448) LP ( 3)Cl 2 s( 9.23%)p 9.83( 90.74%)d 0.00( 0.03%) 0.0000 -0.0004 0.3036 -0.0107 -0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.4852 0.0072 0.0051 0.0005 0.0002 -0.0002 0.8194 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 -0.0092 0.0089 0.0127 19. (0.99908) LP ( 1)Cl 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0318 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0023 0.0000 0.0000 0.0000 20. (0.99824) LP ( 2)Cl 3 s( 72.44%)p 0.38( 27.55%)d 0.00( 0.01%) 0.0000 -0.0002 0.8508 0.0209 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.2485 0.0171 -0.0010 -0.0017 -0.0002 -0.0001 -0.4620 -0.0014 -0.0005 -0.0002 -0.0001 0.0000 0.0000 -0.0101 0.0059 0.0004 21. (0.97448) LP ( 3)Cl 3 s( 9.23%)p 9.83( 90.74%)d 0.00( 0.03%) 0.0000 -0.0004 0.3036 -0.0107 -0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.4852 -0.0072 -0.0051 -0.0005 -0.0002 -0.0002 0.8194 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 0.0092 0.0089 0.0127 22. (0.00430) RY*( 1) C 1 s( 0.00%)p 1.00( 94.70%)d 0.06( 5.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0997 0.9652 -0.0528 -0.0512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2302 0.0000 0.0000 23. (0.00319) RY*( 2) C 1 s( 54.25%)p 0.14( 7.72%)d 0.70( 38.03%) 0.0000 0.0283 0.7359 0.0085 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0618 -0.2518 0.0894 0.0449 0.0000 0.0000 0.0000 0.4151 0.4560 24. (0.00095) RY*( 3) 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 25. (0.00047) RY*( 4) C 1 s( 0.00%)p 1.00( 20.08%)d 3.98( 79.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0349 -0.2127 0.3098 -0.2416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8940 0.0000 0.0000 26. (0.00045) RY*( 5) C 1 s( 7.05%)p 8.10( 57.08%)d 5.09( 35.87%) 0.0000 0.0105 0.2402 -0.1062 -0.0375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.7516 0.0463 -0.0617 0.0000 0.0000 0.0000 -0.3523 -0.4843 27. (0.00027) RY*( 6) C 1 s( 0.00%)p 1.00( 8.90%)d10.24( 91.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 0.1898 0.2137 0.0843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9545 0.0000 0.0000 0.0000 28. (0.00003) RY*( 7) C 1 s( 65.48%)p 0.16( 10.29%)d 0.37( 24.23%) 29. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 85.57%)d 0.17( 14.43%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 95.58%)d 0.05( 4.42%) 32. (0.00000) RY*(11) C 1 s( 1.93%)p50.31( 97.21%)d 0.44( 0.85%) 33. (0.00000) RY*(12) C 1 s( 2.20%)p44.21( 97.48%)d 0.14( 0.32%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 35. (0.00000) RY*(14) C 1 s( 99.70%)p 0.00( 0.04%)d 0.00( 0.26%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 96.22%)d 0.04( 3.78%) 37. (0.00000) RY*(16) C 1 s( 59.20%)p 0.30( 18.01%)d 0.39( 22.79%) 38. (0.00000) RY*(17) C 1 s( 9.81%)p 1.30( 12.80%)d 7.89( 77.38%) 39. (0.00793) RY*( 1)Cl 2 s( 0.00%)p 1.00( 51.27%)d 0.95( 48.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7140 -0.0357 0.0362 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6215 -0.3180 0.0000 0.0000 0.0000 40. (0.00528) RY*( 2)Cl 2 s( 37.37%)p 0.95( 35.48%)d 0.73( 27.15%) 0.0000 0.0000 0.0041 0.5901 0.1598 0.0039 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0881 -0.0934 0.0133 -0.0128 0.0000 0.0210 -0.5665 0.1275 0.0074 -0.0014 0.0000 0.0000 -0.4600 0.0044 0.2447 41. (0.00084) RY*( 3)Cl 2 s( 21.57%)p 2.87( 62.00%)d 0.76( 16.43%) 0.0000 0.0000 -0.0152 0.0689 0.4591 -0.0029 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0605 0.7771 -0.0774 -0.0604 -0.0113 0.0000 -0.0270 0.0103 -0.0320 -0.0220 0.0172 0.0000 0.0000 -0.0218 -0.3517 -0.2002 42. (0.00008) RY*( 4)Cl 2 s( 9.40%)p 6.49( 60.96%)d 3.15( 29.64%) 43. (0.00005) RY*( 5)Cl 2 s( 0.00%)p 1.00( 86.66%)d 0.15( 13.34%) 44. (0.00001) RY*( 6)Cl 2 s( 23.93%)p 1.14( 27.27%)d 2.04( 48.80%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 47. (0.00000) RY*( 9)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 48. (0.00000) RY*(10)Cl 2 s( 3.02%)p30.97( 93.38%)d 1.19( 3.60%) 49. (0.00000) RY*(11)Cl 2 s( 4.08%)p22.63( 92.44%)d 0.85( 3.48%) 50. (0.00000) RY*(12)Cl 2 s( 0.11%)p99.99( 99.73%)d 1.39( 0.16%) 51. (0.00001) RY*(13)Cl 2 s( 31.39%)p 2.08( 65.35%)d 0.10( 3.26%) 52. (0.00000) RY*(14)Cl 2 s( 19.30%)p 3.22( 62.10%)d 0.96( 18.60%) 53. (0.00000) RY*(15)Cl 2 s( 0.79%)p99.99( 98.71%)d 0.65( 0.51%) 54. (0.00000) RY*(16)Cl 2 s( 0.08%)p99.99( 99.86%)d 0.63( 0.05%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 44.63%)d 1.24( 55.37%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 18.64%)d 4.37( 81.36%) 57. (0.00000) RY*(19)Cl 2 s( 98.47%)p 0.01( 1.26%)d 0.00( 0.26%) 58. (0.00000) RY*(20)Cl 2 s( 38.41%)p 0.01( 0.42%)d 1.59( 61.17%) 59. (0.00000) RY*(21)Cl 2 s( 11.72%)p 0.16( 1.89%)d 7.37( 86.40%) 60. (0.00793) RY*( 1)Cl 3 s( 0.00%)p 1.00( 51.27%)d 0.95( 48.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7140 -0.0357 0.0362 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6215 -0.3180 0.0000 0.0000 0.0000 61. (0.00528) RY*( 2)Cl 3 s( 37.37%)p 0.95( 35.48%)d 0.73( 27.15%) 0.0000 0.0000 0.0041 0.5901 0.1598 0.0039 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.0881 0.0934 -0.0133 0.0128 0.0000 0.0210 -0.5665 0.1275 0.0074 -0.0014 0.0000 0.0000 0.4600 0.0044 0.2447 62. (0.00084) RY*( 3)Cl 3 s( 21.57%)p 2.87( 62.00%)d 0.76( 16.43%) 0.0000 0.0000 -0.0152 0.0689 0.4591 -0.0029 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0605 -0.7771 0.0774 0.0604 0.0113 0.0000 -0.0270 0.0103 -0.0320 -0.0220 0.0172 0.0000 0.0000 0.0218 -0.3517 -0.2002 63. (0.00008) RY*( 4)Cl 3 s( 9.40%)p 6.49( 60.96%)d 3.15( 29.64%) 64. (0.00005) RY*( 5)Cl 3 s( 0.00%)p 1.00( 86.66%)d 0.15( 13.34%) 65. (0.00001) RY*( 6)Cl 3 s( 23.93%)p 1.14( 27.27%)d 2.04( 48.80%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 68. (0.00000) RY*( 9)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 69. (0.00000) RY*(10)Cl 3 s( 3.02%)p30.97( 93.38%)d 1.19( 3.60%) 70. (0.00000) RY*(11)Cl 3 s( 4.08%)p22.63( 92.44%)d 0.85( 3.48%) 71. (0.00000) RY*(12)Cl 3 s( 0.11%)p99.99( 99.73%)d 1.39( 0.16%) 72. (0.00001) RY*(13)Cl 3 s( 31.39%)p 2.08( 65.35%)d 0.10( 3.26%) 73. (0.00000) RY*(14)Cl 3 s( 19.30%)p 3.22( 62.10%)d 0.96( 18.60%) 74. (0.00000) RY*(15)Cl 3 s( 0.79%)p99.99( 98.71%)d 0.65( 0.51%) 75. (0.00000) RY*(16)Cl 3 s( 0.08%)p99.99( 99.86%)d 0.63( 0.05%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 44.63%)d 1.24( 55.37%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 18.64%)d 4.37( 81.36%) 78. (0.00000) RY*(19)Cl 3 s( 98.47%)p 0.01( 1.26%)d 0.00( 0.26%) 79. (0.00000) RY*(20)Cl 3 s( 38.41%)p 0.01( 0.42%)d 1.59( 61.17%) 80. (0.00000) RY*(21)Cl 3 s( 11.72%)p 0.16( 1.89%)d 7.37( 86.40%) 81. (0.02339) BD*( 1) C 1 -Cl 2 ( 58.86%) 0.7672* C 1 s( 20.63%)p 3.83( 79.07%)d 0.01( 0.30%) 0.0000 0.4520 -0.0445 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7031 -0.0628 -0.0023 -0.0008 -0.5407 0.0062 0.0055 -0.0004 0.0000 0.0000 -0.0418 -0.0346 0.0043 ( 41.14%) -0.6414*Cl 2 s( 18.69%)p 4.33( 80.87%)d 0.02( 0.45%) 0.0000 0.0000 0.4280 -0.0600 0.0076 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8328 0.0565 0.0100 -0.0007 0.0000 0.0000 0.3341 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0368 -0.0515 -0.0220 82. (0.02339) BD*( 1) C 1 -Cl 3 ( 58.86%) 0.7672* C 1 s( 20.63%)p 3.83( 79.07%)d 0.01( 0.30%) 0.0000 -0.4520 0.0445 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.7031 -0.0628 -0.0023 -0.0008 0.5407 -0.0062 -0.0055 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 41.14%) -0.6414*Cl 3 s( 18.69%)p 4.33( 80.87%)d 0.02( 0.45%) 0.0000 0.0000 -0.4280 0.0600 -0.0076 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8328 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3341 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0515 0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 129.7 90.0 13.8 67.8 270.0 3.8 2. BD ( 1) C 1 -Cl 3 116.0 270.0 129.7 270.0 13.8 67.8 90.0 3.8 14. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) C 1 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 1)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 153.2 90.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 30.8 90.0 -- -- -- -- 19. LP ( 1)Cl 3 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 153.2 270.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 30.8 270.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99810 2. BD ( 1) C 1 -Cl 3 0.99810 3. CR ( 1) C 1 0.99988 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99980 6. CR ( 3)Cl 2 1.00000 7. CR ( 4)Cl 2 0.99996 8. CR ( 5)Cl 2 0.99999 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99980 11. CR ( 3)Cl 3 1.00000 12. CR ( 4)Cl 3 0.99996 13. CR ( 5)Cl 3 0.99999 14. LP ( 1) C 1 0.99127 15. LP ( 2) C 1 0.98466 16. LP ( 1)Cl 2 0.99908 17. LP ( 2)Cl 2 0.99824 18. LP ( 3)Cl 2 0.97448 19. LP ( 1)Cl 3 0.99908 20. LP ( 2)Cl 3 0.99824 21. LP ( 3)Cl 3 0.97448 22. RY*( 1) C 1 0.00430 23. RY*( 2) C 1 0.00319 24. RY*( 3) C 1 0.00095 25. RY*( 4) C 1 0.00047 26. RY*( 5) C 1 0.00045 27. RY*( 6) C 1 0.00027 28. RY*( 7) C 1 0.00003 29. RY*( 8) C 1 0.00002 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00793 40. RY*( 2)Cl 2 0.00528 41. RY*( 3)Cl 2 0.00084 42. RY*( 4)Cl 2 0.00008 43. RY*( 5)Cl 2 0.00005 44. RY*( 6)Cl 2 0.00001 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00793 61. RY*( 2)Cl 3 0.00528 62. RY*( 3)Cl 3 0.00084 63. RY*( 4)Cl 3 0.00008 64. RY*( 5)Cl 3 0.00005 65. RY*( 6)Cl 3 0.00001 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.02339 82. BD*( 1) C 1 -Cl 3 0.02339 ------------------------------- Total Lewis 20.91508 ( 99.5956%) Valence non-Lewis 0.04678 ( 0.2228%) Rydberg non-Lewis 0.03814 ( 0.1816%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99974 2 C 1 S Val( 2S) 0.50196 3 C 1 S Ryd( 3S) 0.00065 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.18899 7 C 1 px Ryd( 3p) 0.00013 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39698 11 C 1 py Ryd( 3p) 0.00622 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.20530 15 C 1 pz Ryd( 3p) 0.00117 16 C 1 pz Ryd( 4p) 0.00007 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00054 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00102 22 C 1 dz2 Ryd( 3d) 0.00104 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99976 25 Cl 2 S Val( 3S) 0.92139 26 Cl 2 S Ryd( 4S) 0.00123 27 Cl 2 S Ryd( 5S) 0.00020 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.90364 32 Cl 2 px Ryd( 4p) 0.00020 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99995 37 Cl 2 py Val( 3p) 0.69609 38 Cl 2 py Ryd( 4p) 0.00228 39 Cl 2 py Ryd( 5p) 0.00006 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99997 43 Cl 2 pz Val( 3p) 0.81635 44 Cl 2 pz Ryd( 4p) 0.00069 45 Cl 2 pz Ryd( 5p) 0.00003 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00067 49 Cl 2 dxz Ryd( 3d) 0.00012 50 Cl 2 dyz Ryd( 3d) 0.00184 51 Cl 2 dx2y2 Ryd( 3d) 0.00165 52 Cl 2 dz2 Ryd( 3d) 0.00050 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99976 55 Cl 3 S Val( 3S) 0.92139 56 Cl 3 S Ryd( 4S) 0.00123 57 Cl 3 S Ryd( 5S) 0.00020 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.90364 62 Cl 3 px Ryd( 4p) 0.00020 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99995 67 Cl 3 py Val( 3p) 0.69609 68 Cl 3 py Ryd( 4p) 0.00228 69 Cl 3 py Ryd( 5p) 0.00006 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99997 73 Cl 3 pz Val( 3p) 0.81635 74 Cl 3 pz Ryd( 4p) 0.00069 75 Cl 3 pz Ryd( 5p) 0.00003 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00067 79 Cl 3 dxz Ryd( 3d) 0.00012 80 Cl 3 dyz Ryd( 3d) 0.00184 81 Cl 3 dx2y2 Ryd( 3d) 0.00165 82 Cl 3 dz2 Ryd( 3d) 0.00050 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.69342 0.99974 1.29323 0.01361 2.30658 Cl 2 0.15329 4.99968 3.33748 0.00955 8.34671 Cl 3 0.15329 4.99968 3.33748 0.00955 8.34671 ======================================================================= * Total * 1.00000 10.99909 7.96819 0.03272 19.00000 Natural Population -------------------------------------------------------- Core 10.99909 ( 99.9918% of 11) Valence 7.96819 ( 99.6024% of 8) Natural Minimal Basis 18.96728 ( 99.8278% of 19) Natural Rydberg Basis 0.03272 ( 0.1722% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.50)2p( 0.79)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.42) Cl 3 [core]3S( 0.92)3p( 2.42) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 18.59522 0.40478 11 2 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99909 ( 99.992% of 11) Valence Lewis 7.59613 ( 94.952% of 8) ================== ============================ Total Lewis 18.59522 ( 97.870% of 19) ----------------------------------------------------- Valence non-Lewis 0.39585 ( 2.083% of 19) Rydberg non-Lewis 0.00893 ( 0.047% of 19) ================== ============================ Total non-Lewis 0.40478 ( 2.130% of 19) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99542) BD ( 1) C 1 -Cl 2 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6869 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7035 -0.0606 -0.0015 -0.0017 -0.1619 0.0206 0.0069 0.0011 0.0000 0.0000 -0.0383 -0.0298 -0.0059 ( 54.06%) 0.7352*Cl 2 s( 15.26%)p 5.52( 84.18%)d 0.04( 0.55%) 0.0000 0.0000 0.3879 -0.0448 0.0129 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7735 0.0585 0.0072 -0.0001 -0.0003 0.0000 0.4891 -0.0283 -0.0022 0.0000 0.0001 0.0000 0.0000 -0.0526 -0.0508 -0.0132 2. (0.99542) BD ( 1) C 1 -Cl 3 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6869 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7035 0.0606 0.0015 0.0017 -0.1619 0.0206 0.0069 0.0011 0.0000 0.0000 0.0383 -0.0298 -0.0059 ( 54.06%) 0.7352*Cl 3 s( 15.26%)p 5.52( 84.18%)d 0.04( 0.55%) 0.0000 0.0000 0.3879 -0.0448 0.0129 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7735 -0.0585 -0.0072 0.0001 0.0003 0.0000 0.4891 -0.0283 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0526 -0.0508 -0.0132 3. (0.99974) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99976) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99995) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99997) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99976) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.18966) LP*( 1) C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0256 -0.0032 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0534 0.0000 0.0000 0.0000 15. (0.18470) LP*( 2) C 1 s( 5.10%)p18.49( 94.35%)d 0.11( 0.55%) 0.0000 0.2254 -0.0145 -0.0018 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9701 0.0473 -0.0092 -0.0021 0.0000 0.0000 0.0000 -0.0196 -0.0714 16. (0.99229) LP ( 1)Cl 2 s( 81.77%)p 0.22( 18.22%)d 0.00( 0.01%) 0.0000 -0.0005 0.9042 0.0116 -0.0026 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.4246 -0.0110 0.0035 0.0017 0.0003 -0.0002 -0.0411 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 0.0053 0.0084 0.0051 17. (0.90588) LP ( 2)Cl 2 s( 3.13%)p30.90( 96.79%)d 0.02( 0.07%) 0.0000 -0.0005 0.1770 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.4605 -0.0041 -0.0006 0.0002 0.0002 -0.0005 -0.8694 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 0.0145 -0.0134 -0.0187 18. (0.90447) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9995 0.0113 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 0.0115 0.0000 0.0000 0.0000 19. (0.99229) LP ( 1)Cl 3 s( 81.77%)p 0.22( 18.22%)d 0.00( 0.01%) 0.0000 -0.0005 0.9042 0.0116 -0.0026 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.4246 0.0110 -0.0035 -0.0017 -0.0003 -0.0002 -0.0411 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 -0.0053 0.0084 0.0051 20. (0.90588) LP ( 2)Cl 3 s( 3.13%)p30.90( 96.79%)d 0.02( 0.07%) 0.0000 -0.0005 0.1770 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.4605 0.0041 0.0006 -0.0002 -0.0002 -0.0005 -0.8694 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 -0.0145 -0.0134 -0.0187 21. (0.90447) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9995 0.0113 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.0115 0.0000 0.0000 0.0000 22. (0.00425) RY*( 1) C 1 s( 0.00%)p 1.00( 94.97%)d 0.05( 5.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0953 0.9670 -0.0550 -0.0495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2243 0.0000 0.0000 23. (0.00095) RY*( 2) 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 24. (0.00047) RY*( 3) C 1 s( 16.13%)p 3.91( 63.00%)d 1.29( 20.87%) 0.0000 0.0226 0.3837 -0.1101 -0.0376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 -0.7893 0.0647 -0.0530 0.0000 0.0000 0.0000 -0.2531 -0.3803 25. (0.00047) RY*( 4) C 1 s( 0.00%)p 1.00( 19.70%)d 4.08( 80.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0312 -0.2057 0.3089 -0.2415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8961 0.0000 0.0000 26. (0.00005) RY*( 5) C 1 s( 28.12%)p 0.26( 7.34%)d 2.29( 64.54%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 85.62%)d 0.17( 14.38%) 28. (0.00000) RY*( 7) C 1 s( 99.64%)p 0.00( 0.05%)d 0.00( 0.32%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 9) C 1 s( 83.55%)p 0.20( 16.39%)d 0.00( 0.06%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(11) C 1 s( 3.59%)p26.45( 95.06%)d 0.37( 1.34%) 33. (0.00000) RY*(12) C 1 s( 0.33%)p99.99( 99.52%)d 0.45( 0.15%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*(16) C 1 s( 28.64%)p 0.14( 4.14%)d 2.35( 67.22%) 38. (0.00000) RY*(17) C 1 s( 40.42%)p 0.37( 14.81%)d 1.11( 44.77%) 39. (0.00099) RY*( 1)Cl 2 s( 16.02%)p 3.89( 62.23%)d 1.36( 21.75%) 0.0000 0.0000 -0.0135 -0.1796 0.3574 -0.0060 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0560 0.7408 -0.0301 -0.0652 -0.0059 0.0000 -0.0233 0.2379 -0.0863 -0.0202 0.0160 0.0000 0.0000 0.1787 -0.3232 -0.2847 40. (0.00022) RY*( 2)Cl 2 s( 0.00%)p 1.00( 60.64%)d 0.65( 39.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6299 -0.4474 -0.0924 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6151 -0.1236 0.0000 0.0000 0.0000 41. (0.00011) RY*( 3)Cl 2 s( 8.91%)p 4.72( 42.08%)d 5.50( 49.00%) 0.0000 0.0000 -0.0078 0.2647 -0.0849 0.1087 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.3411 -0.2181 0.2876 0.0370 0.0000 -0.0317 0.1352 0.3372 -0.1967 0.0276 0.0000 0.0000 -0.6832 0.0185 0.1512 42. (0.00001) RY*( 4)Cl 2 s( 14.41%)p 2.73( 39.35%)d 3.21( 46.24%) 43. (0.00000) RY*( 5)Cl 2 s( 78.26%)p 0.24( 18.69%)d 0.04( 3.05%) 44. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 47. (0.00000) RY*( 9)Cl 2 s( 63.09%)p 0.52( 32.63%)d 0.07( 4.28%) 48. (0.00000) RY*(10)Cl 2 s( 7.73%)p11.66( 90.18%)d 0.27( 2.09%) 49. (0.00000) RY*(11)Cl 2 s( 7.59%)p12.02( 91.32%)d 0.14( 1.09%) 50. (0.00000) RY*(12)Cl 2 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 51. (0.00001) RY*(13)Cl 2 s( 0.66%)p99.99( 97.30%)d 3.12( 2.04%) 52. (0.00000) RY*(14)Cl 2 s( 97.62%)p 0.02( 2.09%)d 0.00( 0.29%) 53. (0.00000) RY*(15)Cl 2 s( 2.34%)p41.49( 97.22%)d 0.19( 0.44%) 54. (0.00000) RY*(16)Cl 2 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 38.85%)d 1.57( 61.15%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 57. (0.00000) RY*(19)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 58. (0.00000) RY*(20)Cl 2 s( 2.44%)p 3.47( 8.46%)d36.57( 89.10%) 59. (0.00000) RY*(21)Cl 2 s( 0.67%)p29.40( 19.58%)d99.99( 79.75%) 60. (0.00099) RY*( 1)Cl 3 s( 16.02%)p 3.89( 62.23%)d 1.36( 21.75%) 0.0000 0.0000 -0.0135 -0.1796 0.3574 -0.0060 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0560 -0.7408 0.0301 0.0652 0.0059 0.0000 -0.0233 0.2379 -0.0863 -0.0202 0.0160 0.0000 0.0000 -0.1787 -0.3232 -0.2847 61. (0.00022) RY*( 2)Cl 3 s( 0.00%)p 1.00( 60.64%)d 0.65( 39.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6299 -0.4474 -0.0924 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6151 -0.1236 0.0000 0.0000 0.0000 62. (0.00011) RY*( 3)Cl 3 s( 8.91%)p 4.72( 42.08%)d 5.50( 49.00%) 0.0000 0.0000 -0.0078 0.2647 -0.0849 0.1087 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.3411 0.2181 -0.2876 -0.0370 0.0000 -0.0317 0.1352 0.3372 -0.1967 0.0276 0.0000 0.0000 0.6832 0.0185 0.1512 63. (0.00001) RY*( 4)Cl 3 s( 14.41%)p 2.73( 39.35%)d 3.21( 46.24%) 64. (0.00000) RY*( 5)Cl 3 s( 78.26%)p 0.24( 18.69%)d 0.04( 3.05%) 65. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 68. (0.00000) RY*( 9)Cl 3 s( 63.09%)p 0.52( 32.63%)d 0.07( 4.28%) 69. (0.00000) RY*(10)Cl 3 s( 7.73%)p11.66( 90.18%)d 0.27( 2.09%) 70. (0.00000) RY*(11)Cl 3 s( 7.59%)p12.02( 91.32%)d 0.14( 1.09%) 71. (0.00000) RY*(12)Cl 3 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 72. (0.00001) RY*(13)Cl 3 s( 0.66%)p99.99( 97.30%)d 3.12( 2.04%) 73. (0.00000) RY*(14)Cl 3 s( 97.62%)p 0.02( 2.09%)d 0.00( 0.29%) 74. (0.00000) RY*(15)Cl 3 s( 2.34%)p41.49( 97.22%)d 0.19( 0.44%) 75. (0.00000) RY*(16)Cl 3 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 38.85%)d 1.57( 61.15%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 78. (0.00000) RY*(19)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 79. (0.00000) RY*(20)Cl 3 s( 2.44%)p 3.47( 8.46%)d36.57( 89.10%) 80. (0.00000) RY*(21)Cl 3 s( 0.67%)p29.40( 19.58%)d99.99( 79.75%) 81. (0.01074) BD*( 1) C 1 -Cl 2 ( 54.06%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6869 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7035 -0.0606 -0.0015 -0.0017 -0.1619 0.0206 0.0069 0.0011 0.0000 0.0000 -0.0383 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 2 s( 15.26%)p 5.52( 84.18%)d 0.04( 0.55%) 0.0000 0.0000 0.3879 -0.0448 0.0129 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7735 0.0585 0.0072 -0.0001 -0.0003 0.0000 0.4891 -0.0283 -0.0022 0.0000 0.0001 0.0000 0.0000 -0.0526 -0.0508 -0.0132 82. (0.01074) BD*( 1) C 1 -Cl 3 ( 54.06%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6869 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7035 0.0606 0.0015 0.0017 -0.1619 0.0206 0.0069 0.0011 0.0000 0.0000 0.0383 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 3 s( 15.26%)p 5.52( 84.18%)d 0.04( 0.55%) 0.0000 0.0000 0.3879 -0.0448 0.0129 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7735 -0.0585 -0.0072 0.0001 0.0003 0.0000 0.4891 -0.0283 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0526 -0.0508 -0.0132 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 101.8 90.0 14.2 57.1 270.0 6.9 2. BD ( 1) C 1 -Cl 3 116.0 270.0 101.8 270.0 14.2 57.1 90.0 6.9 14. LP*( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 2) C 1 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 152.2 270.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 152.2 90.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99542 2. BD ( 1) C 1 -Cl 3 0.99542 3. CR ( 1) C 1 0.99974 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99976 6. CR ( 3)Cl 2 0.99999 7. CR ( 4)Cl 2 0.99995 8. CR ( 5)Cl 2 0.99997 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99976 11. CR ( 3)Cl 3 0.99999 12. CR ( 4)Cl 3 0.99995 13. CR ( 5)Cl 3 0.99997 14. LP*( 1) C 1 0.18966 15. LP*( 2) C 1 0.18470 16. LP ( 1)Cl 2 0.99229 17. LP ( 2)Cl 2 0.90588 18. LP ( 3)Cl 2 0.90447 19. LP ( 1)Cl 3 0.99229 20. LP ( 2)Cl 3 0.90588 21. LP ( 3)Cl 3 0.90447 22. RY*( 1) C 1 0.00425 23. RY*( 2) C 1 0.00095 24. RY*( 3) C 1 0.00047 25. RY*( 4) C 1 0.00047 26. RY*( 5) C 1 0.00005 27. RY*( 6) C 1 0.00002 28. RY*( 7) C 1 0.00000 29. RY*( 8) C 1 0.00000 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00099 40. RY*( 2)Cl 2 0.00022 41. RY*( 3)Cl 2 0.00011 42. RY*( 4)Cl 2 0.00001 43. RY*( 5)Cl 2 0.00000 44. RY*( 6)Cl 2 0.00000 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00099 61. RY*( 2)Cl 3 0.00022 62. RY*( 3)Cl 3 0.00011 63. RY*( 4)Cl 3 0.00001 64. RY*( 5)Cl 3 0.00000 65. RY*( 6)Cl 3 0.00000 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.01074 82. BD*( 1) C 1 -Cl 3 0.01074 ------------------------------- Total Lewis 18.59522 ( 97.8696%) Valence non-Lewis 0.39585 ( 2.0834%) Rydberg non-Lewis 0.00893 ( 0.0470%) ------------------------------- Total unit 1 19.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000211511 2 17 0.000000000 0.000142810 -0.000105756 3 17 0.000000000 -0.000142810 -0.000105756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211511 RMS 0.000109491 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 21 alpha electrons 19 beta electrons nuclear repulsion energy 114.0594347818 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) = -958.423103584 A.U. after 9 cycles Convg = 0.1355D-08 -V/T = 2.0024 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60279-101.60279 -10.28983 -9.51602 -9.51600 Alpha occ. eigenvalues -- -7.28038 -7.28038 -7.27105 -7.27105 -7.27034 Alpha occ. eigenvalues -- -7.27034 -0.92923 -0.87383 -0.59583 -0.48368 Alpha occ. eigenvalues -- -0.41150 -0.40869 -0.35821 -0.35211 -0.14625 Alpha occ. eigenvalues -- -0.09765 Alpha virt. eigenvalues -- -0.01623 0.01534 0.02476 0.05680 0.05790 Alpha virt. eigenvalues -- 0.07342 0.09088 0.09637 0.10226 0.11158 Alpha virt. eigenvalues -- 0.11445 0.12258 0.15721 0.19527 0.39168 Alpha virt. eigenvalues -- 0.41560 0.42957 0.43296 0.45813 0.46338 Alpha virt. eigenvalues -- 0.49645 0.51714 0.53109 0.64428 0.68687 Alpha virt. eigenvalues -- 0.80159 0.80566 0.82248 0.82480 0.85259 Alpha virt. eigenvalues -- 0.87137 0.87138 0.88892 0.92404 1.12596 Alpha virt. eigenvalues -- 1.16703 1.37609 1.43914 1.50785 1.81155 Alpha virt. eigenvalues -- 1.87616 2.19977 2.22900 2.24766 2.25955 Alpha virt. eigenvalues -- 2.33456 2.42822 2.67091 2.77984 3.12872 Alpha virt. eigenvalues -- 9.62824 9.71137 23.24426 25.74740 25.76883 Alpha virt. eigenvalues -- 25.79318 25.79881 26.05169 26.25014 215.60895 Alpha virt. eigenvalues -- 215.68713 Electronic spatial extent (au): = 359.0766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= -0.4087 Tot= 0.4087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4831 YY= -29.1189 ZZ= -31.0610 XY= 0.0008 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9287 YY= 1.4354 ZZ= -0.5067 XY= 0.0008 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0378 YYY= 0.0000 ZZZ= -3.5617 XYY= -0.0097 XXY= 0.0000 XXZ= -1.1656 XZZ= -0.0124 YZZ= 0.0000 YYZ= -3.9189 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.0272 YYYY= -353.8551 ZZZZ= -53.1399 XXXY= -0.0583 XXXZ= 0.0046 YYYX= -0.0458 YYYZ= 0.0000 ZZZX= 0.0033 ZZZY= 0.0000 XXYY= -71.4651 XXZZ= -15.3483 YYZZ= -70.2647 XXYZ= 0.0000 YYXZ= -0.0025 ZZXY= -0.0181 N-N= 1.140594347818D+02 E-N=-2.503920870127D+03 KE= 9.561660437298D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.74715 419.97210 149.85648 140.08761 2 Cl(35) 0.09526 20.88318 7.45164 6.96588 3 Cl(35) 0.09526 20.88318 7.45164 6.96588 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.906479 -0.970261 0.063782 2 Atom 0.113737 -0.572294 0.458557 3 Atom 0.113737 -0.572294 0.458557 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000617 0.000568 0.000000 2 Atom 0.000165 -0.000423 -0.580114 3 Atom -0.000616 -0.000042 0.580114 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9703 -130.200 -46.459 -43.430 0.0003 1.0000 0.0000 1 C(13) Bbb 0.0638 8.559 3.054 2.855 -0.0007 0.0000 1.0000 Bcc 0.9065 121.641 43.404 40.575 1.0000 -0.0003 0.0007 Baa -0.8329 -43.591 -15.554 -14.540 0.0000 0.9122 0.4098 2 Cl(35) Bbb 0.1137 5.953 2.124 1.986 1.0000 -0.0003 0.0007 Bcc 0.7191 37.638 13.430 12.555 -0.0007 -0.4098 0.9122 Baa -0.8329 -43.591 -15.554 -14.540 0.0006 0.9122 -0.4098 3 Cl(35) Bbb 0.1137 5.953 2.124 1.986 1.0000 -0.0003 0.0007 Bcc 0.7191 37.638 13.430 12.555 -0.0005 0.4098 0.9122 --------------------------------------------------------------------------------- ******************************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) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 2 C 1 S Val( 2S) 1.27097 3 C 1 S Ryd( 3S) 0.00553 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 1.17205 7 C 1 px Ryd( 3p) 0.00114 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.79368 11 C 1 py Ryd( 3p) 0.01243 12 C 1 py Ryd( 4p) 0.00014 13 C 1 py Ryd( 5p) 0.00010 14 C 1 pz Val( 2p) 0.87064 15 C 1 pz Ryd( 3p) 0.00276 16 C 1 pz Ryd( 4p) 0.00019 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00191 19 C 1 dxz Ryd( 3d) 0.00122 20 C 1 dyz Ryd( 3d) 0.00333 21 C 1 dx2y2 Ryd( 3d) 0.00246 22 C 1 dz2 Ryd( 3d) 0.00208 23 Cl 2 S Cor( 1S) 2.00000 24 Cl 2 S Cor( 2S) 1.99957 25 Cl 2 S Val( 3S) 1.84359 26 Cl 2 S Ryd( 4S) 0.00576 27 Cl 2 S Ryd( 5S) 0.00055 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.99999 31 Cl 2 px Val( 3p) 1.90174 32 Cl 2 px Ryd( 4p) 0.00525 33 Cl 2 px Ryd( 5p) 0.00010 34 Cl 2 px Ryd( 6p) 0.00002 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 1.99991 37 Cl 2 py Val( 3p) 1.40181 38 Cl 2 py Ryd( 4p) 0.00488 39 Cl 2 py Ryd( 5p) 0.00020 40 Cl 2 py Ryd( 6p) 0.00004 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 1.99995 43 Cl 2 pz Val( 3p) 1.75007 44 Cl 2 pz Ryd( 4p) 0.00287 45 Cl 2 pz Ryd( 5p) 0.00015 46 Cl 2 pz Ryd( 6p) 0.00002 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00379 49 Cl 2 dxz Ryd( 3d) 0.00094 50 Cl 2 dyz Ryd( 3d) 0.00400 51 Cl 2 dx2y2 Ryd( 3d) 0.00335 52 Cl 2 dz2 Ryd( 3d) 0.00127 53 Cl 3 S Cor( 1S) 2.00000 54 Cl 3 S Cor( 2S) 1.99957 55 Cl 3 S Val( 3S) 1.84359 56 Cl 3 S Ryd( 4S) 0.00576 57 Cl 3 S Ryd( 5S) 0.00055 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.99999 61 Cl 3 px Val( 3p) 1.90174 62 Cl 3 px Ryd( 4p) 0.00525 63 Cl 3 px Ryd( 5p) 0.00010 64 Cl 3 px Ryd( 6p) 0.00002 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 1.99991 67 Cl 3 py Val( 3p) 1.40181 68 Cl 3 py Ryd( 4p) 0.00488 69 Cl 3 py Ryd( 5p) 0.00020 70 Cl 3 py Ryd( 6p) 0.00004 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 1.99995 73 Cl 3 pz Val( 3p) 1.75007 74 Cl 3 pz Ryd( 4p) 0.00287 75 Cl 3 pz Ryd( 5p) 0.00015 76 Cl 3 pz Ryd( 6p) 0.00002 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00379 79 Cl 3 dxz Ryd( 3d) 0.00094 80 Cl 3 dyz Ryd( 3d) 0.00400 81 Cl 3 dx2y2 Ryd( 3d) 0.00335 82 Cl 3 dz2 Ryd( 3d) 0.00127 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.14036 1.99962 4.10735 0.03339 6.14036 Cl 2 0.07018 9.99942 6.89720 0.03319 16.92982 Cl 3 0.07018 9.99942 6.89720 0.03319 16.92982 ======================================================================= * Total * 0.00000 21.99846 17.90176 0.09978 40.00000 Natural Population -------------------------------------------------------- Core 21.99846 ( 99.9930% of 22) Valence 17.90176 ( 99.4542% of 18) Natural Minimal Basis 39.90022 ( 99.7505% of 40) Natural Rydberg Basis 0.09978 ( 0.2495% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.27)2p( 2.84)3S( 0.01)3p( 0.02)3d( 0.01) Cl 2 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99988 2 C 1 S Val( 2S) 0.76886 3 C 1 S Ryd( 3S) 0.00489 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.98324 7 C 1 px Ryd( 3p) 0.00101 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39684 11 C 1 py Ryd( 3p) 0.00621 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.66548 15 C 1 pz Ryd( 3p) 0.00158 16 C 1 pz Ryd( 4p) 0.00011 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00068 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00144 22 C 1 dz2 Ryd( 3d) 0.00105 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99981 25 Cl 2 S Val( 3S) 0.92211 26 Cl 2 S Ryd( 4S) 0.00453 27 Cl 2 S Ryd( 5S) 0.00036 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.99800 32 Cl 2 px Ryd( 4p) 0.00504 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00001 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99996 37 Cl 2 py Val( 3p) 0.70555 38 Cl 2 py Ryd( 4p) 0.00261 39 Cl 2 py Ryd( 5p) 0.00015 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99999 43 Cl 2 pz Val( 3p) 0.93390 44 Cl 2 pz Ryd( 4p) 0.00218 45 Cl 2 pz Ryd( 5p) 0.00012 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00312 49 Cl 2 dxz Ryd( 3d) 0.00081 50 Cl 2 dyz Ryd( 3d) 0.00216 51 Cl 2 dx2y2 Ryd( 3d) 0.00171 52 Cl 2 dz2 Ryd( 3d) 0.00077 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99981 55 Cl 3 S Val( 3S) 0.92211 56 Cl 3 S Ryd( 4S) 0.00453 57 Cl 3 S Ryd( 5S) 0.00036 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.99800 62 Cl 3 px Ryd( 4p) 0.00504 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00001 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99996 67 Cl 3 py Val( 3p) 0.70555 68 Cl 3 py Ryd( 4p) 0.00261 69 Cl 3 py Ryd( 5p) 0.00015 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99999 73 Cl 3 pz Val( 3p) 0.93390 74 Cl 3 pz Ryd( 4p) 0.00218 75 Cl 3 pz Ryd( 5p) 0.00012 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00312 79 Cl 3 dxz Ryd( 3d) 0.00081 80 Cl 3 dyz Ryd( 3d) 0.00216 81 Cl 3 dx2y2 Ryd( 3d) 0.00171 82 Cl 3 dz2 Ryd( 3d) 0.00077 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.83409 0.99988 2.81442 0.01979 3.83409 Cl 2 -0.08295 4.99974 3.55956 0.02365 8.58295 Cl 3 -0.08295 4.99974 3.55956 0.02365 8.58295 ======================================================================= * Total * -1.00000 10.99937 9.93354 0.06709 21.00000 Natural Population -------------------------------------------------------- Core 10.99937 ( 99.9942% of 11) Valence 9.93354 ( 99.3354% of 10) Natural Minimal Basis 20.93291 ( 99.6805% of 21) Natural Rydberg Basis 0.06709 ( 0.3195% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.77)2p( 2.05)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91518 0.08482 11 2 0 8 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99936 ( 99.994% of 11) Valence Lewis 9.91581 ( 99.158% of 10) ================== ============================ Total Lewis 20.91518 ( 99.596% of 21) ----------------------------------------------------- Valence non-Lewis 0.04677 ( 0.223% of 21) Rydberg non-Lewis 0.03806 ( 0.181% of 21) ================== ============================ Total non-Lewis 0.08482 ( 0.404% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99810) BD ( 1) C 1 -Cl 2 ( 41.13%) 0.6413* C 1 s( 20.60%)p 3.84( 79.10%)d 0.01( 0.30%) 0.0000 0.4517 -0.0444 -0.0002 -0.0005 0.0006 0.0000 0.0000 0.0000 0.7031 -0.0628 -0.0023 -0.0008 -0.5410 0.0062 0.0055 -0.0004 0.0001 0.0000 -0.0418 -0.0346 0.0043 ( 58.87%) 0.7673*Cl 2 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 0.4278 -0.0600 0.0075 0.0001 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 0.3347 -0.0153 -0.0062 0.0003 0.0000 0.0001 0.0000 -0.0368 -0.0515 -0.0220 2. (0.99810) BD ( 1) C 1 -Cl 3 ( 41.13%) 0.6413* C 1 s( 20.60%)p 3.84( 79.10%)d 0.01( 0.30%) 0.0000 -0.4517 0.0444 0.0002 0.0005 -0.0001 0.0000 0.0000 0.0000 0.7031 -0.0628 -0.0023 -0.0008 0.5410 -0.0062 -0.0055 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 58.87%) 0.7673*Cl 3 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 -0.4278 0.0600 -0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3347 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0515 0.0220 3. (0.99988) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99980) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) 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 7. (0.99996) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99980) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) 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 12. (0.99996) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99130) LP ( 1) C 1 s( 59.17%)p 0.69( 40.81%)d 0.00( 0.02%) 0.0001 0.7680 0.0428 0.0002 0.0003 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6379 0.0332 0.0072 0.0041 0.0000 0.0000 0.0000 0.0015 -0.0150 15. (0.98469) LP ( 2) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0319 0.0041 0.0009 -0.0003 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0000 0.0000 0.0000 16. (0.99908) LP ( 1)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0318 0.0020 0.0006 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0023 0.0000 0.0000 0.0000 17. (0.99824) LP ( 2)Cl 2 s( 72.47%)p 0.38( 27.51%)d 0.00( 0.01%) 0.0000 -0.0002 0.8510 0.0209 -0.0004 -0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.2483 -0.0170 0.0010 0.0017 0.0002 -0.0001 -0.4617 -0.0013 -0.0005 -0.0002 -0.0001 0.0000 0.0000 0.0101 0.0059 0.0004 18. (0.97449) LP ( 3)Cl 2 s( 9.21%)p 9.85( 90.75%)d 0.00( 0.03%) 0.0000 -0.0004 0.3033 -0.0106 -0.0041 -0.0001 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0002 0.4856 0.0072 0.0051 0.0005 0.0002 -0.0002 0.8193 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 -0.0092 0.0089 0.0127 19. (0.99908) LP ( 1)Cl 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0318 0.0020 0.0006 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0078 0.0023 0.0000 0.0000 0.0000 20. (0.99824) LP ( 2)Cl 3 s( 72.47%)p 0.38( 27.51%)d 0.00( 0.01%) 0.0000 -0.0002 0.8510 0.0209 -0.0004 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.2483 0.0170 -0.0010 -0.0017 -0.0002 -0.0001 -0.4617 -0.0013 -0.0005 -0.0002 -0.0001 0.0000 0.0000 -0.0101 0.0059 0.0004 21. (0.97449) LP ( 3)Cl 3 s( 9.21%)p 9.85( 90.75%)d 0.00( 0.03%) 0.0000 -0.0004 0.3033 -0.0106 -0.0041 -0.0001 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.4856 -0.0072 -0.0051 -0.0005 -0.0002 -0.0002 0.8193 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 0.0092 0.0089 0.0127 22. (0.00429) RY*( 1) C 1 s( 0.00%)p 1.00( 94.71%)d 0.06( 5.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0996 0.9653 -0.0526 -0.0512 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 0.2301 0.0000 0.0000 23. (0.00319) RY*( 2) C 1 s( 54.13%)p 0.14( 7.77%)d 0.70( 38.10%) 0.0000 0.0283 0.7351 0.0085 -0.0087 0.0000 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0617 -0.2528 0.0894 0.0448 -0.0003 -0.0003 0.0000 0.4156 0.4564 24. (0.00095) RY*( 3) 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 0.0007 0.0007 0.0000 25. (0.00047) RY*( 4) C 1 s( 0.00%)p 1.00( 20.10%)d 3.97( 79.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0001 0.0349 -0.2126 0.3103 -0.2415 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0003 0.8939 0.0000 0.0000 26. (0.00045) RY*( 5) C 1 s( 7.03%)p 8.12( 57.08%)d 5.10( 35.89%) 0.0000 0.0105 0.2400 -0.1059 -0.0373 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.7516 0.0465 -0.0619 0.0002 0.0003 0.0000 -0.3524 -0.4844 27. (0.00027) RY*( 6) C 1 s( 0.00%)p 1.00( 8.78%)d10.39( 91.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 0.1872 0.2135 0.0840 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0001 0.0001 0.0001 0.0000 0.9551 -0.0003 -0.0006 0.0011 28. (0.00003) RY*( 7) C 1 s( 65.54%)p 0.16( 10.27%)d 0.37( 24.19%) 29. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 85.55%)d 0.17( 14.45%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 95.59%)d 0.05( 4.41%) 32. (0.00000) RY*(11) C 1 s( 1.95%)p49.97( 97.20%)d 0.44( 0.86%) 33. (0.00000) RY*(12) C 1 s( 2.20%)p44.35( 97.49%)d 0.14( 0.31%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 35. (0.00000) RY*(14) C 1 s( 99.71%)p 0.00( 0.04%)d 0.00( 0.26%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 96.32%)d 0.04( 3.68%) 37. (0.00000) RY*(16) C 1 s( 59.24%)p 0.30( 18.00%)d 0.38( 22.76%) 38. (0.00000) RY*(17) C 1 s( 9.85%)p 1.30( 12.78%)d 7.85( 77.36%) 39. (0.00792) RY*( 1)Cl 2 s( 0.00%)p 1.00( 51.25%)d 0.95( 48.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7139 -0.0358 0.0361 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.6214 -0.3184 0.0005 0.0006 -0.0004 40. (0.00526) RY*( 2)Cl 2 s( 37.38%)p 0.95( 35.46%)d 0.73( 27.16%) 0.0000 0.0000 0.0041 0.5901 0.1598 0.0039 -0.0006 0.0000 0.0000 0.0004 -0.0001 0.0000 0.0000 0.0000 -0.0146 -0.0883 -0.0935 0.0134 -0.0128 0.0000 0.0209 -0.5663 0.1277 0.0074 -0.0014 0.0003 -0.0004 -0.4599 0.0044 0.2450 41. (0.00084) RY*( 3)Cl 2 s( 21.55%)p 2.88( 62.02%)d 0.76( 16.43%) 0.0000 0.0000 -0.0152 0.0683 0.4589 -0.0029 0.0011 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0605 0.7773 -0.0772 -0.0604 -0.0113 0.0000 -0.0270 0.0096 -0.0319 -0.0218 0.0172 0.0002 0.0000 -0.0223 -0.3518 -0.2002 42. (0.00008) RY*( 4)Cl 2 s( 9.37%)p 6.50( 60.90%)d 3.17( 29.73%) 43. (0.00005) RY*( 5)Cl 2 s( 0.00%)p 1.00( 86.63%)d 0.15( 13.37%) 44. (0.00001) RY*( 6)Cl 2 s( 23.86%)p 1.15( 27.35%)d 2.04( 48.78%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 47. (0.00000) RY*( 9)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 48. (0.00000) RY*(10)Cl 2 s( 3.02%)p30.97( 93.39%)d 1.19( 3.60%) 49. (0.00000) RY*(11)Cl 2 s( 4.08%)p22.67( 92.45%)d 0.85( 3.47%) 50. (0.00000) RY*(12)Cl 2 s( 0.11%)p99.99( 99.73%)d 1.39( 0.16%) 51. (0.00001) RY*(13)Cl 2 s( 31.47%)p 2.07( 65.29%)d 0.10( 3.24%) 52. (0.00000) RY*(14)Cl 2 s( 19.28%)p 3.22( 62.14%)d 0.96( 18.57%) 53. (0.00000) RY*(15)Cl 2 s( 0.78%)p99.99( 98.70%)d 0.66( 0.51%) 54. (0.00000) RY*(16)Cl 2 s( 0.08%)p99.99( 99.86%)d 0.63( 0.05%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 44.65%)d 1.24( 55.35%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) 57. (0.00000) RY*(19)Cl 2 s( 98.48%)p 0.01( 1.26%)d 0.00( 0.26%) 58. (0.00000) RY*(20)Cl 2 s( 38.44%)p 0.01( 0.41%)d 1.59( 61.15%) 59. (0.00000) RY*(21)Cl 2 s( 11.73%)p 0.16( 1.88%)d 7.36( 86.38%) 60. (0.00792) RY*( 1)Cl 3 s( 0.00%)p 1.00( 51.25%)d 0.95( 48.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7139 -0.0358 0.0361 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 -0.6214 -0.3184 -0.0003 -0.0002 -0.0004 61. (0.00526) RY*( 2)Cl 3 s( 37.38%)p 0.95( 35.46%)d 0.73( 27.16%) 0.0000 0.0000 0.0041 0.5901 0.1598 0.0039 -0.0006 0.0000 0.0000 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0146 0.0883 0.0935 -0.0134 0.0128 0.0000 0.0209 -0.5663 0.1277 0.0074 -0.0014 -0.0003 -0.0001 0.4599 0.0044 0.2450 62. (0.00084) RY*( 3)Cl 3 s( 21.55%)p 2.88( 62.02%)d 0.76( 16.43%) 0.0000 0.0000 -0.0152 0.0683 0.4589 -0.0029 0.0011 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0605 -0.7773 0.0772 0.0604 0.0113 0.0000 -0.0270 0.0096 -0.0319 -0.0218 0.0172 0.0002 0.0000 0.0223 -0.3518 -0.2002 63. (0.00008) RY*( 4)Cl 3 s( 9.37%)p 6.50( 60.90%)d 3.17( 29.73%) 64. (0.00005) RY*( 5)Cl 3 s( 0.00%)p 1.00( 86.63%)d 0.15( 13.37%) 65. (0.00001) RY*( 6)Cl 3 s( 23.86%)p 1.15( 27.36%)d 2.04( 48.78%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 68. (0.00000) RY*( 9)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 69. (0.00000) RY*(10)Cl 3 s( 3.02%)p30.97( 93.39%)d 1.19( 3.60%) 70. (0.00000) RY*(11)Cl 3 s( 4.08%)p22.67( 92.45%)d 0.85( 3.47%) 71. (0.00000) RY*(12)Cl 3 s( 0.11%)p99.99( 99.73%)d 1.39( 0.16%) 72. (0.00001) RY*(13)Cl 3 s( 31.47%)p 2.07( 65.29%)d 0.10( 3.24%) 73. (0.00000) RY*(14)Cl 3 s( 19.28%)p 3.22( 62.14%)d 0.96( 18.57%) 74. (0.00000) RY*(15)Cl 3 s( 0.78%)p99.99( 98.70%)d 0.66( 0.51%) 75. (0.00000) RY*(16)Cl 3 s( 0.08%)p99.99( 99.86%)d 0.63( 0.05%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 44.65%)d 1.24( 55.35%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) 78. (0.00000) RY*(19)Cl 3 s( 98.48%)p 0.01( 1.26%)d 0.00( 0.26%) 79. (0.00000) RY*(20)Cl 3 s( 38.44%)p 0.01( 0.41%)d 1.59( 61.15%) 80. (0.00000) RY*(21)Cl 3 s( 11.73%)p 0.16( 1.88%)d 7.36( 86.38%) 81. (0.02338) BD*( 1) C 1 -Cl 2 ( 58.87%) 0.7673* C 1 s( 20.60%)p 3.84( 79.10%)d 0.01( 0.30%) 0.0000 0.4517 -0.0444 -0.0002 -0.0005 0.0006 0.0000 0.0000 0.0000 0.7031 -0.0628 -0.0023 -0.0008 -0.5410 0.0062 0.0055 -0.0004 0.0001 0.0000 -0.0418 -0.0346 0.0043 ( 41.13%) -0.6413*Cl 2 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 0.4278 -0.0600 0.0075 0.0001 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 0.3347 -0.0153 -0.0062 0.0003 0.0000 0.0001 0.0000 -0.0368 -0.0515 -0.0220 82. (0.02338) BD*( 1) C 1 -Cl 3 ( 58.87%) 0.7673* C 1 s( 20.60%)p 3.84( 79.10%)d 0.01( 0.30%) 0.0000 -0.4517 0.0444 0.0002 0.0005 -0.0001 0.0000 0.0000 0.0000 0.7031 -0.0628 -0.0023 -0.0008 0.5410 -0.0062 -0.0055 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 41.13%) -0.6413*Cl 3 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 -0.4278 0.0600 -0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3347 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0515 0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 129.7 89.9 13.7 67.8 270.0 3.8 2. BD ( 1) C 1 -Cl 3 116.0 270.0 129.7 270.0 13.7 67.8 90.0 3.8 14. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) C 1 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 1)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 153.2 89.9 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 30.9 90.0 -- -- -- -- 19. LP ( 1)Cl 3 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 153.2 270.1 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 30.9 269.9 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99810 2. BD ( 1) C 1 -Cl 3 0.99810 3. CR ( 1) C 1 0.99988 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99980 6. CR ( 3)Cl 2 1.00000 7. CR ( 4)Cl 2 0.99996 8. CR ( 5)Cl 2 0.99999 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99980 11. CR ( 3)Cl 3 1.00000 12. CR ( 4)Cl 3 0.99996 13. CR ( 5)Cl 3 0.99999 14. LP ( 1) C 1 0.99130 15. LP ( 2) C 1 0.98469 16. LP ( 1)Cl 2 0.99908 17. LP ( 2)Cl 2 0.99824 18. LP ( 3)Cl 2 0.97449 19. LP ( 1)Cl 3 0.99908 20. LP ( 2)Cl 3 0.99824 21. LP ( 3)Cl 3 0.97449 22. RY*( 1) C 1 0.00429 23. RY*( 2) C 1 0.00319 24. RY*( 3) C 1 0.00095 25. RY*( 4) C 1 0.00047 26. RY*( 5) C 1 0.00045 27. RY*( 6) C 1 0.00027 28. RY*( 7) C 1 0.00003 29. RY*( 8) C 1 0.00002 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00792 40. RY*( 2)Cl 2 0.00526 41. RY*( 3)Cl 2 0.00084 42. RY*( 4)Cl 2 0.00008 43. RY*( 5)Cl 2 0.00005 44. RY*( 6)Cl 2 0.00001 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00792 61. RY*( 2)Cl 3 0.00526 62. RY*( 3)Cl 3 0.00084 63. RY*( 4)Cl 3 0.00008 64. RY*( 5)Cl 3 0.00005 65. RY*( 6)Cl 3 0.00001 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.02338 82. BD*( 1) C 1 -Cl 3 0.02338 ------------------------------- Total Lewis 20.91518 ( 99.5961%) Valence non-Lewis 0.04677 ( 0.2227%) Rydberg non-Lewis 0.03806 ( 0.1812%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99974 2 C 1 S Val( 2S) 0.50211 3 C 1 S Ryd( 3S) 0.00064 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.18881 7 C 1 px Ryd( 3p) 0.00013 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39684 11 C 1 py Ryd( 3p) 0.00621 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.20516 15 C 1 pz Ryd( 3p) 0.00118 16 C 1 pz Ryd( 4p) 0.00007 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00054 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00102 22 C 1 dz2 Ryd( 3d) 0.00104 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99976 25 Cl 2 S Val( 3S) 0.92148 26 Cl 2 S Ryd( 4S) 0.00123 27 Cl 2 S Ryd( 5S) 0.00020 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.90374 32 Cl 2 px Ryd( 4p) 0.00020 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99995 37 Cl 2 py Val( 3p) 0.69626 38 Cl 2 py Ryd( 4p) 0.00228 39 Cl 2 py Ryd( 5p) 0.00006 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99997 43 Cl 2 pz Val( 3p) 0.81617 44 Cl 2 pz Ryd( 4p) 0.00069 45 Cl 2 pz Ryd( 5p) 0.00003 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00067 49 Cl 2 dxz Ryd( 3d) 0.00012 50 Cl 2 dyz Ryd( 3d) 0.00184 51 Cl 2 dx2y2 Ryd( 3d) 0.00164 52 Cl 2 dz2 Ryd( 3d) 0.00050 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99976 55 Cl 3 S Val( 3S) 0.92148 56 Cl 3 S Ryd( 4S) 0.00123 57 Cl 3 S Ryd( 5S) 0.00020 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.90374 62 Cl 3 px Ryd( 4p) 0.00020 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99995 67 Cl 3 py Val( 3p) 0.69626 68 Cl 3 py Ryd( 4p) 0.00228 69 Cl 3 py Ryd( 5p) 0.00006 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99997 73 Cl 3 pz Val( 3p) 0.81617 74 Cl 3 pz Ryd( 4p) 0.00069 75 Cl 3 pz Ryd( 5p) 0.00003 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00067 79 Cl 3 dxz Ryd( 3d) 0.00012 80 Cl 3 dyz Ryd( 3d) 0.00184 81 Cl 3 dx2y2 Ryd( 3d) 0.00164 82 Cl 3 dz2 Ryd( 3d) 0.00050 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.69373 0.99974 1.29293 0.01360 2.30627 Cl 2 0.15313 4.99968 3.33764 0.00955 8.34687 Cl 3 0.15313 4.99968 3.33764 0.00955 8.34687 ======================================================================= * Total * 1.00000 10.99909 7.96821 0.03269 19.00000 Natural Population -------------------------------------------------------- Core 10.99909 ( 99.9918% of 11) Valence 7.96821 ( 99.6026% of 8) Natural Minimal Basis 18.96731 ( 99.8279% of 19) Natural Rydberg Basis 0.03269 ( 0.1721% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.50)2p( 0.79)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.42) Cl 3 [core]3S( 0.92)3p( 2.42) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 18.59552 0.40448 11 2 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99909 ( 99.992% of 11) Valence Lewis 7.59643 ( 94.955% of 8) ================== ============================ Total Lewis 18.59552 ( 97.871% of 19) ----------------------------------------------------- Valence non-Lewis 0.39556 ( 2.082% of 19) Rydberg non-Lewis 0.00892 ( 0.047% of 19) ================== ============================ Total non-Lewis 0.40448 ( 2.129% of 19) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99540) BD ( 1) C 1 -Cl 2 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 0.0003 0.0000 0.0000 0.0000 0.7035 -0.0605 -0.0015 -0.0017 -0.1619 0.0205 0.0069 0.0011 0.0000 0.0000 -0.0383 -0.0298 -0.0059 ( 54.06%) 0.7352*Cl 2 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7733 0.0584 0.0072 -0.0001 -0.0003 0.0000 0.4897 -0.0284 -0.0022 0.0000 0.0001 0.0001 0.0000 -0.0527 -0.0508 -0.0132 2. (0.99540) BD ( 1) C 1 -Cl 3 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 -0.0001 0.0000 0.0000 0.0000 -0.7035 0.0605 0.0015 0.0017 -0.1619 0.0205 0.0069 0.0011 0.0000 0.0000 0.0383 -0.0298 -0.0059 ( 54.06%) 0.7352*Cl 3 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.7733 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4897 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0527 -0.0508 -0.0132 3. (0.99974) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99976) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99995) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99997) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99976) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.18948) LP*( 1) C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0257 -0.0032 -0.0020 -0.0003 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0534 0.0000 0.0000 -0.0001 15. (0.18457) LP*( 2) C 1 s( 5.10%)p18.49( 94.35%)d 0.11( 0.55%) 0.0000 0.2254 -0.0145 -0.0018 0.0016 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9701 0.0474 -0.0092 -0.0021 0.0000 0.0001 0.0000 -0.0196 -0.0714 16. (0.99230) LP ( 1)Cl 2 s( 81.77%)p 0.22( 18.21%)d 0.00( 0.01%) 0.0000 -0.0005 0.9042 0.0116 -0.0025 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.4246 -0.0110 0.0035 0.0017 0.0003 -0.0002 -0.0409 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 0.0053 0.0084 0.0051 17. (0.90595) LP ( 2)Cl 2 s( 3.15%)p30.77( 96.78%)d 0.02( 0.07%) 0.0000 -0.0005 0.1773 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0003 -0.4610 -0.0041 -0.0006 0.0002 0.0002 -0.0005 -0.8690 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 0.0144 -0.0134 -0.0187 18. (0.90457) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9995 0.0114 0.0027 -0.0005 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0255 0.0115 0.0000 0.0000 0.0000 19. (0.99230) LP ( 1)Cl 3 s( 81.77%)p 0.22( 18.21%)d 0.00( 0.01%) 0.0000 -0.0005 0.9042 0.0116 -0.0025 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.4246 0.0110 -0.0035 -0.0017 -0.0003 -0.0002 -0.0409 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 -0.0053 0.0084 0.0051 20. (0.90595) LP ( 2)Cl 3 s( 3.15%)p30.77( 96.78%)d 0.02( 0.07%) 0.0000 -0.0005 0.1773 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0003 0.4610 0.0041 0.0006 -0.0002 -0.0002 -0.0005 -0.8690 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 -0.0144 -0.0134 -0.0187 21. (0.90457) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9995 0.0114 0.0027 -0.0005 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0255 0.0115 0.0000 0.0000 0.0000 22. (0.00425) RY*( 1) C 1 s( 0.00%)p 1.00( 94.97%)d 0.05( 5.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0952 0.9671 -0.0548 -0.0495 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 0.2242 0.0000 0.0000 23. (0.00095) RY*( 2) 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 0.0007 0.0007 0.0000 24. (0.00047) RY*( 3) C 1 s( 16.08%)p 3.92( 63.03%)d 1.30( 20.90%) 0.0000 0.0226 0.3832 -0.1097 -0.0375 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 -0.7894 0.0648 -0.0531 0.0002 0.0003 0.0000 -0.2533 -0.3805 25. (0.00046) RY*( 4) C 1 s( 0.00%)p 1.00( 19.73%)d 4.07( 80.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0001 0.0312 -0.2056 0.3095 -0.2414 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0003 0.8960 0.0000 0.0000 26. (0.00005) RY*( 5) C 1 s( 28.12%)p 0.26( 7.37%)d 2.29( 64.51%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 85.60%)d 0.17( 14.40%) 28. (0.00000) RY*( 7) C 1 s( 99.64%)p 0.00( 0.05%)d 0.00( 0.31%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 9) C 1 s( 83.59%)p 0.20( 16.36%)d 0.00( 0.06%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 32. (0.00000) RY*(11) C 1 s( 3.61%)p26.31( 95.03%)d 0.37( 1.35%) 33. (0.00000) RY*(12) C 1 s( 0.33%)p99.99( 99.52%)d 0.45( 0.15%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*(16) C 1 s( 28.62%)p 0.15( 4.15%)d 2.35( 67.23%) 38. (0.00000) RY*(17) C 1 s( 40.44%)p 0.37( 14.80%)d 1.11( 44.76%) 39. (0.00099) RY*( 1)Cl 2 s( 16.03%)p 3.88( 62.23%)d 1.36( 21.74%) 0.0000 0.0000 -0.0135 -0.1801 0.3572 -0.0060 0.0013 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0560 0.7410 -0.0299 -0.0652 -0.0059 0.0000 -0.0234 0.2373 -0.0862 -0.0200 0.0160 0.0001 0.0002 0.1782 -0.3233 -0.2848 40. (0.00022) RY*( 2)Cl 2 s( 0.00%)p 1.00( 60.60%)d 0.65( 39.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6294 -0.4477 -0.0922 0.0275 0.0000 0.0000 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0003 -0.0001 0.0000 0.6154 -0.1238 0.0005 0.0005 -0.0001 41. (0.00011) RY*( 3)Cl 2 s( 8.84%)p 4.76( 42.07%)d 5.55( 49.09%) 0.0000 0.0000 -0.0078 0.2634 -0.0850 0.1085 -0.0025 0.0000 0.0000 0.0000 -0.0003 0.0002 0.0000 0.0000 0.0199 0.3411 -0.2181 0.2872 0.0370 0.0000 -0.0317 0.1358 0.3369 -0.1969 0.0277 0.0004 -0.0004 -0.6837 0.0191 0.1520 42. (0.00001) RY*( 4)Cl 2 s( 14.37%)p 2.74( 39.43%)d 3.22( 46.21%) 43. (0.00000) RY*( 5)Cl 2 s( 78.54%)p 0.23( 18.42%)d 0.04( 3.04%) 44. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 47. (0.00000) RY*( 9)Cl 2 s( 62.99%)p 0.52( 32.67%)d 0.07( 4.34%) 48. (0.00000) RY*(10)Cl 2 s( 7.71%)p11.70( 90.18%)d 0.27( 2.11%) 49. (0.00000) RY*(11)Cl 2 s( 7.55%)p12.09( 91.35%)d 0.15( 1.10%) 50. (0.00000) RY*(12)Cl 2 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 51. (0.00001) RY*(13)Cl 2 s( 0.65%)p99.99( 97.31%)d 3.14( 2.04%) 52. (0.00000) RY*(14)Cl 2 s( 97.62%)p 0.02( 2.09%)d 0.00( 0.30%) 53. (0.00000) RY*(15)Cl 2 s( 2.33%)p41.69( 97.23%)d 0.19( 0.44%) 54. (0.00000) RY*(16)Cl 2 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 38.89%)d 1.57( 61.11%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 57. (0.00000) RY*(19)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 58. (0.00000) RY*(20)Cl 2 s( 2.45%)p 3.46( 8.45%)d36.44( 89.10%) 59. (0.00000) RY*(21)Cl 2 s( 0.66%)p29.80( 19.71%)d99.99( 79.63%) 60. (0.00099) RY*( 1)Cl 3 s( 16.03%)p 3.88( 62.23%)d 1.36( 21.74%) 0.0000 0.0000 -0.0135 -0.1801 0.3572 -0.0060 0.0013 0.0000 0.0000 -0.0004 0.0001 0.0000 0.0000 0.0000 -0.0560 -0.7410 0.0299 0.0652 0.0059 0.0000 -0.0234 0.2373 -0.0862 -0.0200 0.0160 0.0003 0.0001 -0.1782 -0.3233 -0.2848 61. (0.00022) RY*( 2)Cl 3 s( 0.00%)p 1.00( 60.60%)d 0.65( 39.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6294 -0.4477 -0.0922 0.0275 0.0000 0.0000 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0003 -0.0001 0.0000 -0.6154 -0.1238 -0.0004 -0.0003 -0.0001 62. (0.00011) RY*( 3)Cl 3 s( 8.84%)p 4.76( 42.07%)d 5.55( 49.09%) 0.0000 0.0000 -0.0078 0.2634 -0.0850 0.1085 -0.0025 0.0000 0.0000 -0.0002 -0.0002 0.0000 0.0000 0.0000 -0.0199 -0.3411 0.2181 -0.2872 -0.0370 0.0000 -0.0317 0.1358 0.3369 -0.1969 0.0277 -0.0005 0.0001 0.6837 0.0191 0.1520 63. (0.00001) RY*( 4)Cl 3 s( 14.37%)p 2.74( 39.43%)d 3.22( 46.21%) 64. (0.00000) RY*( 5)Cl 3 s( 78.54%)p 0.23( 18.42%)d 0.04( 3.04%) 65. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 68. (0.00000) RY*( 9)Cl 3 s( 62.99%)p 0.52( 32.67%)d 0.07( 4.34%) 69. (0.00000) RY*(10)Cl 3 s( 7.71%)p11.70( 90.18%)d 0.27( 2.11%) 70. (0.00000) RY*(11)Cl 3 s( 7.55%)p12.09( 91.35%)d 0.15( 1.10%) 71. (0.00000) RY*(12)Cl 3 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 72. (0.00001) RY*(13)Cl 3 s( 0.65%)p99.99( 97.31%)d 3.14( 2.04%) 73. (0.00000) RY*(14)Cl 3 s( 97.62%)p 0.02( 2.09%)d 0.00( 0.30%) 74. (0.00000) RY*(15)Cl 3 s( 2.33%)p41.69( 97.23%)d 0.19( 0.44%) 75. (0.00000) RY*(16)Cl 3 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 38.89%)d 1.57( 61.11%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 78. (0.00000) RY*(19)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 79. (0.00000) RY*(20)Cl 3 s( 2.45%)p 3.46( 8.45%)d36.44( 89.10%) 80. (0.00000) RY*(21)Cl 3 s( 0.66%)p29.80( 19.71%)d99.99( 79.63%) 81. (0.01076) BD*( 1) C 1 -Cl 2 ( 54.06%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 0.0003 0.0000 0.0000 0.0000 0.7035 -0.0605 -0.0015 -0.0017 -0.1619 0.0205 0.0069 0.0011 0.0000 0.0000 -0.0383 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 2 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7733 0.0584 0.0072 -0.0001 -0.0003 0.0000 0.4897 -0.0284 -0.0022 0.0000 0.0001 0.0001 0.0000 -0.0527 -0.0508 -0.0132 82. (0.01076) BD*( 1) C 1 -Cl 3 ( 54.06%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 -0.0001 0.0000 0.0000 0.0000 -0.7035 0.0605 0.0015 0.0017 -0.1619 0.0205 0.0069 0.0011 0.0000 0.0000 0.0383 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 3 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.7733 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4897 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0527 -0.0508 -0.0132 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 101.8 90.0 14.2 57.0 270.0 7.0 2. BD ( 1) C 1 -Cl 3 116.0 270.0 101.8 270.0 14.2 57.0 90.0 7.0 14. LP*( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 2) C 1 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 152.1 270.1 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 152.1 89.9 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99540 2. BD ( 1) C 1 -Cl 3 0.99540 3. CR ( 1) C 1 0.99974 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99976 6. CR ( 3)Cl 2 0.99999 7. CR ( 4)Cl 2 0.99995 8. CR ( 5)Cl 2 0.99997 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99976 11. CR ( 3)Cl 3 0.99999 12. CR ( 4)Cl 3 0.99995 13. CR ( 5)Cl 3 0.99997 14. LP*( 1) C 1 0.18948 15. LP*( 2) C 1 0.18457 16. LP ( 1)Cl 2 0.99230 17. LP ( 2)Cl 2 0.90595 18. LP ( 3)Cl 2 0.90457 19. LP ( 1)Cl 3 0.99230 20. LP ( 2)Cl 3 0.90595 21. LP ( 3)Cl 3 0.90457 22. RY*( 1) C 1 0.00425 23. RY*( 2) C 1 0.00095 24. RY*( 3) C 1 0.00047 25. RY*( 4) C 1 0.00046 26. RY*( 5) C 1 0.00005 27. RY*( 6) C 1 0.00002 28. RY*( 7) C 1 0.00000 29. RY*( 8) C 1 0.00000 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00099 40. RY*( 2)Cl 2 0.00022 41. RY*( 3)Cl 2 0.00011 42. RY*( 4)Cl 2 0.00001 43. RY*( 5)Cl 2 0.00000 44. RY*( 6)Cl 2 0.00000 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00099 61. RY*( 2)Cl 3 0.00022 62. RY*( 3)Cl 3 0.00011 63. RY*( 4)Cl 3 0.00001 64. RY*( 5)Cl 3 0.00000 65. RY*( 6)Cl 3 0.00000 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.01076 82. BD*( 1) C 1 -Cl 3 0.01076 ------------------------------- Total Lewis 18.59552 ( 97.8712%) Valence non-Lewis 0.39556 ( 2.0819%) Rydberg non-Lewis 0.00892 ( 0.0470%) ------------------------------- Total unit 1 19.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000082 0.000000107 -0.000046322 2 17 0.000000085 -0.000000950 0.000023187 3 17 -0.000000003 0.000000843 0.000023135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046322 RMS 0.000018916 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 21 alpha electrons 19 beta electrons nuclear repulsion energy 114.0259935834 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) = -958.423103223 A.U. after 8 cycles Convg = 0.6691D-08 -V/T = 2.0024 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60286-101.60275 -10.28993 -9.51608 -9.51595 Alpha occ. eigenvalues -- -7.28045 -7.28033 -7.27112 -7.27099 -7.27041 Alpha occ. eigenvalues -- -7.27028 -0.92909 -0.87378 -0.59583 -0.48363 Alpha occ. eigenvalues -- -0.41143 -0.40862 -0.35821 -0.35212 -0.14629 Alpha occ. eigenvalues -- -0.09769 Alpha virt. eigenvalues -- -0.01640 0.01534 0.02473 0.05681 0.05790 Alpha virt. eigenvalues -- 0.07338 0.09088 0.09634 0.10224 0.11150 Alpha virt. eigenvalues -- 0.11446 0.12256 0.15722 0.19526 0.39165 Alpha virt. eigenvalues -- 0.41562 0.42960 0.43297 0.45819 0.46339 Alpha virt. eigenvalues -- 0.49644 0.51711 0.53104 0.64434 0.68694 Alpha virt. eigenvalues -- 0.80163 0.80572 0.82249 0.82479 0.85259 Alpha virt. eigenvalues -- 0.87126 0.87139 0.88873 0.92391 1.12581 Alpha virt. eigenvalues -- 1.16680 1.37587 1.43881 1.50753 1.81111 Alpha virt. eigenvalues -- 1.87584 2.19974 2.22899 2.24765 2.25944 Alpha virt. eigenvalues -- 2.33460 2.42813 2.67082 2.77965 3.12822 Alpha virt. eigenvalues -- 9.62814 9.71106 23.24391 25.74733 25.76881 Alpha virt. eigenvalues -- 25.79311 25.79880 26.05183 26.25000 215.60883 Alpha virt. eigenvalues -- 215.68680 Electronic spatial extent (au): = 359.2627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0038 Z= -0.4081 Tot= 0.4081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4846 YY= -29.1188 ZZ= -31.0614 XY= 0.0000 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9297 YY= 1.4361 ZZ= -0.5064 XY= 0.0000 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0491 ZZZ= -3.5603 XYY= 0.0000 XXY= -0.0165 XXZ= -1.1658 XZZ= 0.0000 YZZ= -0.0169 YYZ= -3.9204 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.0300 YYYY= -354.0565 ZZZZ= -53.1382 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0026 ZZZX= 0.0000 ZZZY= 0.0041 XXYY= -71.5054 XXZZ= -15.3485 YYZZ= -70.3049 XXYZ= 0.0011 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.140259935834D+02 E-N=-2.503852967042D+03 KE= 9.561645801851D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.74758 420.21022 149.94145 140.16704 2 Cl(35) 0.09522 20.87466 7.44860 6.96304 3 Cl(35) 0.09521 20.87273 7.44791 6.96239 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.906933 -0.970295 0.063361 2 Atom 0.112293 -0.570574 0.458281 3 Atom 0.113895 -0.572389 0.458494 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000288 2 Atom 0.000000 0.000000 -0.581705 3 Atom 0.000000 0.000000 0.580319 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9703 -130.204 -46.460 -43.431 0.0000 1.0000 -0.0003 1 C(13) Bbb 0.0634 8.503 3.034 2.836 0.0000 0.0003 1.0000 Bcc 0.9069 121.702 43.426 40.595 1.0000 0.0000 0.0000 Baa -0.8327 -43.581 -15.551 -14.537 0.0000 0.9117 0.4108 2 Cl(35) Bbb 0.1123 5.877 2.097 1.960 1.0000 0.0000 0.0000 Bcc 0.7204 37.704 13.454 12.577 0.0000 -0.4108 0.9117 Baa -0.8331 -43.604 -15.559 -14.545 0.0000 0.9122 -0.4098 3 Cl(35) Bbb 0.1139 5.961 2.127 1.988 1.0000 0.0000 0.0000 Bcc 0.7192 37.643 13.432 12.556 0.0000 0.4098 0.9122 --------------------------------------------------------------------------------- ******************************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) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 2 C 1 S Val( 2S) 1.27137 3 C 1 S Ryd( 3S) 0.00552 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 1.17190 7 C 1 px Ryd( 3p) 0.00114 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.79352 11 C 1 py Ryd( 3p) 0.01241 12 C 1 py Ryd( 4p) 0.00014 13 C 1 py Ryd( 5p) 0.00010 14 C 1 pz Val( 2p) 0.87026 15 C 1 pz Ryd( 3p) 0.00275 16 C 1 pz Ryd( 4p) 0.00019 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00190 19 C 1 dxz Ryd( 3d) 0.00122 20 C 1 dyz Ryd( 3d) 0.00333 21 C 1 dx2y2 Ryd( 3d) 0.00246 22 C 1 dz2 Ryd( 3d) 0.00208 23 Cl 2 S Cor( 1S) 2.00000 24 Cl 2 S Cor( 2S) 1.99957 25 Cl 2 S Val( 3S) 1.84391 26 Cl 2 S Ryd( 4S) 0.00575 27 Cl 2 S Ryd( 5S) 0.00055 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.99999 31 Cl 2 px Val( 3p) 1.90196 32 Cl 2 px Ryd( 4p) 0.00522 33 Cl 2 px Ryd( 5p) 0.00010 34 Cl 2 px Ryd( 6p) 0.00002 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 1.99991 37 Cl 2 py Val( 3p) 1.40153 38 Cl 2 py Ryd( 4p) 0.00487 39 Cl 2 py Ryd( 5p) 0.00020 40 Cl 2 py Ryd( 6p) 0.00004 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 1.99995 43 Cl 2 pz Val( 3p) 1.75035 44 Cl 2 pz Ryd( 4p) 0.00286 45 Cl 2 pz Ryd( 5p) 0.00015 46 Cl 2 pz Ryd( 6p) 0.00002 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00377 49 Cl 2 dxz Ryd( 3d) 0.00093 50 Cl 2 dyz Ryd( 3d) 0.00400 51 Cl 2 dx2y2 Ryd( 3d) 0.00335 52 Cl 2 dz2 Ryd( 3d) 0.00126 53 Cl 3 S Cor( 1S) 2.00000 54 Cl 3 S Cor( 2S) 1.99957 55 Cl 3 S Val( 3S) 1.84358 56 Cl 3 S Ryd( 4S) 0.00576 57 Cl 3 S Ryd( 5S) 0.00055 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.99999 61 Cl 3 px Val( 3p) 1.90171 62 Cl 3 px Ryd( 4p) 0.00525 63 Cl 3 px Ryd( 5p) 0.00010 64 Cl 3 px Ryd( 6p) 0.00002 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 1.99991 67 Cl 3 py Val( 3p) 1.40174 68 Cl 3 py Ryd( 4p) 0.00488 69 Cl 3 py Ryd( 5p) 0.00020 70 Cl 3 py Ryd( 6p) 0.00004 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 1.99995 73 Cl 3 pz Val( 3p) 1.75004 74 Cl 3 pz Ryd( 4p) 0.00287 75 Cl 3 pz Ryd( 5p) 0.00015 76 Cl 3 pz Ryd( 6p) 0.00002 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00379 79 Cl 3 dxz Ryd( 3d) 0.00094 80 Cl 3 dyz Ryd( 3d) 0.00400 81 Cl 3 dx2y2 Ryd( 3d) 0.00335 82 Cl 3 dz2 Ryd( 3d) 0.00127 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.14003 1.99962 4.10705 0.03335 6.14003 Cl 2 0.06972 9.99942 6.89776 0.03310 16.93028 Cl 3 0.07031 9.99942 6.89708 0.03319 16.92969 ======================================================================= * Total * 0.00000 21.99846 17.90189 0.09964 40.00000 Natural Population -------------------------------------------------------- Core 21.99846 ( 99.9930% of 22) Valence 17.90189 ( 99.4550% of 18) Natural Minimal Basis 39.90036 ( 99.7509% of 40) Natural Rydberg Basis 0.09964 ( 0.2491% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.27)2p( 2.84)3S( 0.01)3p( 0.02)3d( 0.01) Cl 2 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99988 2 C 1 S Val( 2S) 0.76910 3 C 1 S Ryd( 3S) 0.00488 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.98328 7 C 1 px Ryd( 3p) 0.00101 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39676 11 C 1 py Ryd( 3p) 0.00621 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.66522 15 C 1 pz Ryd( 3p) 0.00158 16 C 1 pz Ryd( 4p) 0.00011 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00068 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00144 22 C 1 dz2 Ryd( 3d) 0.00104 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99981 25 Cl 2 S Val( 3S) 0.92227 26 Cl 2 S Ryd( 4S) 0.00452 27 Cl 2 S Ryd( 5S) 0.00035 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.99801 32 Cl 2 px Ryd( 4p) 0.00502 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00001 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99996 37 Cl 2 py Val( 3p) 0.70547 38 Cl 2 py Ryd( 4p) 0.00260 39 Cl 2 py Ryd( 5p) 0.00015 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99999 43 Cl 2 pz Val( 3p) 0.93402 44 Cl 2 pz Ryd( 4p) 0.00217 45 Cl 2 pz Ryd( 5p) 0.00012 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00311 49 Cl 2 dxz Ryd( 3d) 0.00081 50 Cl 2 dyz Ryd( 3d) 0.00216 51 Cl 2 dx2y2 Ryd( 3d) 0.00171 52 Cl 2 dz2 Ryd( 3d) 0.00077 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99981 55 Cl 3 S Val( 3S) 0.92211 56 Cl 3 S Ryd( 4S) 0.00453 57 Cl 3 S Ryd( 5S) 0.00036 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.99800 62 Cl 3 px Ryd( 4p) 0.00504 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00001 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99996 67 Cl 3 py Val( 3p) 0.70553 68 Cl 3 py Ryd( 4p) 0.00260 69 Cl 3 py Ryd( 5p) 0.00015 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99999 73 Cl 3 pz Val( 3p) 0.93389 74 Cl 3 pz Ryd( 4p) 0.00218 75 Cl 3 pz Ryd( 5p) 0.00012 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00312 79 Cl 3 dxz Ryd( 3d) 0.00081 80 Cl 3 dyz Ryd( 3d) 0.00216 81 Cl 3 dx2y2 Ryd( 3d) 0.00171 82 Cl 3 dz2 Ryd( 3d) 0.00077 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.83400 0.99988 2.81436 0.01977 3.83400 Cl 2 -0.08309 4.99975 3.55977 0.02357 8.58309 Cl 3 -0.08291 4.99974 3.55952 0.02364 8.58291 ======================================================================= * Total * -1.00000 10.99937 9.93365 0.06698 21.00000 Natural Population -------------------------------------------------------- Core 10.99937 ( 99.9942% of 11) Valence 9.93365 ( 99.3365% of 10) Natural Minimal Basis 20.93302 ( 99.6810% of 21) Natural Rydberg Basis 0.06698 ( 0.3190% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.77)2p( 2.05)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91522 0.08478 11 2 0 8 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99937 ( 99.994% of 11) Valence Lewis 9.91586 ( 99.159% of 10) ================== ============================ Total Lewis 20.91522 ( 99.596% of 21) ----------------------------------------------------- Valence non-Lewis 0.04678 ( 0.223% of 21) Rydberg non-Lewis 0.03800 ( 0.181% of 21) ================== ============================ Total non-Lewis 0.08478 ( 0.404% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99810) BD ( 1) C 1 -Cl 2 ( 41.12%) 0.6412* C 1 s( 20.56%)p 3.85( 79.14%)d 0.01( 0.30%) 0.0000 0.4513 -0.0443 -0.0003 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7031 -0.0626 -0.0023 -0.0008 -0.5413 0.0061 0.0055 -0.0004 0.0000 0.0000 -0.0418 -0.0346 0.0043 ( 58.88%) 0.7673*Cl 2 s( 18.64%)p 4.34( 80.92%)d 0.02( 0.45%) 0.0000 0.0000 0.4274 -0.0599 0.0075 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8329 0.0564 0.0100 -0.0007 0.0000 0.0000 0.3344 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0368 -0.0514 -0.0220 2. (0.99810) BD ( 1) C 1 -Cl 3 ( 41.12%) 0.6413* C 1 s( 20.59%)p 3.84( 79.11%)d 0.01( 0.30%) 0.0000 -0.4516 0.0445 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.7030 -0.0628 -0.0023 -0.0008 0.5412 -0.0062 -0.0055 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 58.88%) 0.7673*Cl 3 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 -0.4279 0.0600 -0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8327 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3345 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0515 0.0220 3. (0.99988) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99981) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) 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 7. (0.99996) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99980) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) 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 12. (0.99996) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99131) LP ( 1) C 1 s( 59.22%)p 0.69( 40.76%)d 0.00( 0.02%) 0.0001 0.7683 0.0427 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.6375 0.0331 0.0072 0.0041 0.0000 0.0000 0.0000 0.0015 -0.0150 15. (0.98472) LP ( 2) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0318 0.0041 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0210 0.0000 0.0000 0.0000 16. (0.99908) LP ( 1)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0317 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0023 0.0000 0.0000 0.0000 17. (0.99824) LP ( 2)Cl 2 s( 72.49%)p 0.38( 27.50%)d 0.00( 0.01%) 0.0000 -0.0002 0.8511 0.0208 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2480 -0.0170 0.0010 0.0017 0.0002 -0.0001 -0.4617 -0.0014 -0.0005 -0.0002 -0.0001 0.0000 0.0000 0.0101 0.0058 0.0004 18. (0.97455) LP ( 3)Cl 2 s( 9.23%)p 9.83( 90.74%)d 0.00( 0.03%) 0.0000 -0.0004 0.3036 -0.0106 -0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.4853 0.0072 0.0051 0.0005 0.0002 -0.0001 0.8194 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 -0.0092 0.0088 0.0126 19. (0.99908) LP ( 1)Cl 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0318 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0023 0.0000 0.0000 0.0000 20. (0.99824) LP ( 2)Cl 3 s( 72.48%)p 0.38( 27.50%)d 0.00( 0.01%) 0.0000 -0.0002 0.8511 0.0209 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.2485 0.0170 -0.0010 -0.0017 -0.0002 -0.0001 -0.4615 -0.0013 -0.0005 -0.0002 -0.0001 0.0000 0.0000 -0.0101 0.0059 0.0004 21. (0.97444) LP ( 3)Cl 3 s( 9.20%)p 9.86( 90.77%)d 0.00( 0.03%) 0.0000 -0.0004 0.3031 -0.0106 -0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.4855 -0.0072 -0.0051 -0.0005 -0.0002 -0.0002 0.8195 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 0.0092 0.0089 0.0127 22. (0.00429) RY*( 1) C 1 s( 0.00%)p 1.00( 94.71%)d 0.06( 5.29%) 0.0000 0.0001 0.0015 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0995 -0.9653 0.0526 0.0512 -0.0002 -0.0011 0.0003 0.0001 0.0000 0.0000 -0.2300 0.0004 0.0004 23. (0.00319) RY*( 2) C 1 s( 54.09%)p 0.14( 7.80%)d 0.70( 38.11%) 0.0000 0.0283 0.7348 0.0085 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0001 0.0017 0.0001 0.0000 -0.0617 -0.2534 0.0892 0.0449 0.0000 0.0000 0.0009 0.4157 0.4564 24. (0.00095) RY*( 3) 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 0.0008 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 25. (0.00047) RY*( 4) C 1 s( 0.00%)p 1.00( 20.10%)d 3.97( 79.90%) 0.0000 0.0002 0.0042 -0.0016 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0349 0.2125 -0.3103 0.2412 0.0000 -0.0128 0.0011 -0.0008 0.0000 0.0000 -0.8938 -0.0058 -0.0076 26. (0.00045) RY*( 5) C 1 s( 7.01%)p 8.14( 57.06%)d 5.12( 35.93%) 0.0000 0.0104 0.2398 -0.1055 -0.0373 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0027 0.0052 -0.0044 -0.0002 -0.7513 0.0466 -0.0620 0.0000 0.0000 0.0149 -0.3528 -0.4843 27. (0.00027) RY*( 6) C 1 s( 0.00%)p 1.00( 8.66%)d10.54( 91.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 0.1846 0.2129 0.0839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.9557 0.0000 0.0000 0.0000 28. (0.00003) RY*( 7) C 1 s( 65.57%)p 0.16( 10.27%)d 0.37( 24.16%) 29. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 85.55%)d 0.17( 14.45%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 95.60%)d 0.05( 4.40%) 32. (0.00000) RY*(11) C 1 s( 1.95%)p49.84( 97.20%)d 0.44( 0.85%) 33. (0.00000) RY*(12) C 1 s( 2.19%)p44.55( 97.50%)d 0.14( 0.31%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 35. (0.00000) RY*(14) C 1 s( 99.71%)p 0.00( 0.04%)d 0.00( 0.25%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 96.42%)d 0.04( 3.58%) 37. (0.00000) RY*(16) C 1 s( 59.24%)p 0.30( 18.01%)d 0.38( 22.74%) 38. (0.00000) RY*(17) C 1 s( 9.87%)p 1.29( 12.76%)d 7.84( 77.38%) 39. (0.00788) RY*( 1)Cl 2 s( 0.00%)p 1.00( 51.23%)d 0.95( 48.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0170 0.7137 -0.0359 0.0361 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6216 -0.3183 0.0000 0.0000 0.0000 40. (0.00525) RY*( 2)Cl 2 s( 37.41%)p 0.95( 35.42%)d 0.73( 27.16%) 0.0000 0.0000 0.0040 0.5903 0.1599 0.0039 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0145 -0.0871 -0.0936 0.0135 -0.0128 0.0000 0.0208 -0.5661 0.1278 0.0073 -0.0014 0.0000 0.0000 -0.4603 0.0036 0.2444 41. (0.00084) RY*( 3)Cl 2 s( 21.52%)p 2.88( 62.03%)d 0.76( 16.45%) 0.0000 0.0000 -0.0152 0.0669 0.4588 -0.0030 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0605 0.7773 -0.0772 -0.0607 -0.0112 0.0000 -0.0270 0.0100 -0.0323 -0.0216 0.0172 0.0000 0.0000 -0.0218 -0.3519 -0.2005 42. (0.00008) RY*( 4)Cl 2 s( 9.37%)p 6.51( 60.99%)d 3.17( 29.65%) 43. (0.00005) RY*( 5)Cl 2 s( 0.00%)p 1.00( 86.67%)d 0.15( 13.33%) 44. (0.00001) RY*( 6)Cl 2 s( 23.83%)p 1.15( 27.34%)d 2.05( 48.83%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 47. (0.00000) RY*( 9)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 48. (0.00000) RY*(10)Cl 2 s( 3.01%)p31.05( 93.41%)d 1.19( 3.59%) 49. (0.00000) RY*(11)Cl 2 s( 4.11%)p22.51( 92.40%)d 0.85( 3.49%) 50. (0.00000) RY*(12)Cl 2 s( 0.11%)p99.99( 99.74%)d 1.38( 0.15%) 51. (0.00001) RY*(13)Cl 2 s( 31.52%)p 2.07( 65.27%)d 0.10( 3.22%) 52. (0.00000) RY*(14)Cl 2 s( 19.29%)p 3.22( 62.15%)d 0.96( 18.56%) 53. (0.00000) RY*(15)Cl 2 s( 0.78%)p99.99( 98.70%)d 0.66( 0.51%) 54. (0.00000) RY*(16)Cl 2 s( 0.08%)p99.99( 99.86%)d 0.63( 0.05%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 44.67%)d 1.24( 55.33%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 18.61%)d 4.37( 81.39%) 57. (0.00000) RY*(19)Cl 2 s( 98.48%)p 0.01( 1.25%)d 0.00( 0.26%) 58. (0.00000) RY*(20)Cl 2 s( 38.39%)p 0.01( 0.42%)d 1.59( 61.19%) 59. (0.00000) RY*(21)Cl 2 s( 11.74%)p 0.16( 1.88%)d 7.36( 86.38%) 60. (0.00792) RY*( 1)Cl 3 s( 0.00%)p 1.00( 51.24%)d 0.95( 48.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7138 -0.0358 0.0362 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6215 -0.3184 0.0000 0.0000 0.0000 61. (0.00526) RY*( 2)Cl 3 s( 37.34%)p 0.95( 35.49%)d 0.73( 27.18%) 0.0000 0.0000 0.0041 0.5897 0.1598 0.0039 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0882 0.0933 -0.0133 0.0128 0.0000 0.0209 -0.5666 0.1277 0.0073 -0.0014 0.0000 0.0000 0.4601 0.0044 0.2451 62. (0.00084) RY*( 3)Cl 3 s( 21.55%)p 2.88( 62.04%)d 0.76( 16.41%) 0.0000 0.0000 -0.0152 0.0684 0.4589 -0.0029 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0605 -0.7774 0.0775 0.0604 0.0113 0.0000 -0.0270 0.0100 -0.0318 -0.0218 0.0172 0.0000 0.0000 0.0224 -0.3516 -0.2001 63. (0.00008) RY*( 4)Cl 3 s( 9.38%)p 6.49( 60.90%)d 3.17( 29.72%) 64. (0.00005) RY*( 5)Cl 3 s( 0.00%)p 1.00( 86.66%)d 0.15( 13.34%) 65. (0.00001) RY*( 6)Cl 3 s( 23.90%)p 1.14( 27.33%)d 2.04( 48.77%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 68. (0.00000) RY*( 9)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 69. (0.00000) RY*(10)Cl 3 s( 3.01%)p31.08( 93.41%)d 1.19( 3.59%) 70. (0.00000) RY*(11)Cl 3 s( 4.09%)p22.61( 92.43%)d 0.85( 3.48%) 71. (0.00000) RY*(12)Cl 3 s( 0.11%)p99.99( 99.73%)d 1.39( 0.15%) 72. (0.00001) RY*(13)Cl 3 s( 31.47%)p 2.07( 65.28%)d 0.10( 3.25%) 73. (0.00000) RY*(14)Cl 3 s( 19.30%)p 3.22( 62.12%)d 0.96( 18.58%) 74. (0.00000) RY*(15)Cl 3 s( 0.78%)p99.99( 98.70%)d 0.65( 0.51%) 75. (0.00000) RY*(16)Cl 3 s( 0.08%)p99.99( 99.86%)d 0.62( 0.05%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 44.66%)d 1.24( 55.34%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 18.62%)d 4.37( 81.38%) 78. (0.00000) RY*(19)Cl 3 s( 98.48%)p 0.01( 1.26%)d 0.00( 0.26%) 79. (0.00000) RY*(20)Cl 3 s( 38.42%)p 0.01( 0.41%)d 1.59( 61.17%) 80. (0.00000) RY*(21)Cl 3 s( 11.74%)p 0.16( 1.89%)d 7.36( 86.38%) 81. (0.02344) BD*( 1) C 1 -Cl 2 ( 58.88%) 0.7673* C 1 s( 20.56%)p 3.85( 79.14%)d 0.01( 0.30%) 0.0000 0.4513 -0.0443 -0.0003 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7031 -0.0626 -0.0023 -0.0008 -0.5413 0.0061 0.0055 -0.0004 0.0000 0.0000 -0.0418 -0.0346 0.0043 ( 41.12%) -0.6412*Cl 2 s( 18.64%)p 4.34( 80.92%)d 0.02( 0.45%) 0.0000 0.0000 0.4274 -0.0599 0.0075 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8329 0.0564 0.0100 -0.0007 0.0000 0.0000 0.3344 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0368 -0.0514 -0.0220 82. (0.02334) BD*( 1) C 1 -Cl 3 ( 58.88%) 0.7673* C 1 s( 20.59%)p 3.84( 79.11%)d 0.01( 0.30%) 0.0000 -0.4516 0.0445 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.7030 -0.0628 -0.0023 -0.0008 0.5412 -0.0062 -0.0055 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 41.12%) -0.6413*Cl 3 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 -0.4279 0.0600 -0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8327 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3345 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0515 0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 129.8 90.0 13.8 67.8 270.0 3.8 2. BD ( 1) C 1 -Cl 3 116.0 270.0 129.8 270.0 13.7 67.8 90.0 3.8 14. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) C 1 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 1)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 153.2 90.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 30.8 90.0 -- -- -- -- 19. LP ( 1)Cl 3 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 153.2 270.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 30.8 270.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99810 2. BD ( 1) C 1 -Cl 3 0.99810 3. CR ( 1) C 1 0.99988 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99981 6. CR ( 3)Cl 2 1.00000 7. CR ( 4)Cl 2 0.99996 8. CR ( 5)Cl 2 0.99999 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99980 11. CR ( 3)Cl 3 1.00000 12. CR ( 4)Cl 3 0.99996 13. CR ( 5)Cl 3 0.99999 14. LP ( 1) C 1 0.99131 15. LP ( 2) C 1 0.98472 16. LP ( 1)Cl 2 0.99908 17. LP ( 2)Cl 2 0.99824 18. LP ( 3)Cl 2 0.97455 19. LP ( 1)Cl 3 0.99908 20. LP ( 2)Cl 3 0.99824 21. LP ( 3)Cl 3 0.97444 22. RY*( 1) C 1 0.00429 23. RY*( 2) C 1 0.00319 24. RY*( 3) C 1 0.00095 25. RY*( 4) C 1 0.00047 26. RY*( 5) C 1 0.00045 27. RY*( 6) C 1 0.00027 28. RY*( 7) C 1 0.00003 29. RY*( 8) C 1 0.00002 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00788 40. RY*( 2)Cl 2 0.00525 41. RY*( 3)Cl 2 0.00084 42. RY*( 4)Cl 2 0.00008 43. RY*( 5)Cl 2 0.00005 44. RY*( 6)Cl 2 0.00001 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00792 61. RY*( 2)Cl 3 0.00526 62. RY*( 3)Cl 3 0.00084 63. RY*( 4)Cl 3 0.00008 64. RY*( 5)Cl 3 0.00005 65. RY*( 6)Cl 3 0.00001 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.02344 82. BD*( 1) C 1 -Cl 3 0.02334 ------------------------------- Total Lewis 20.91522 ( 99.5963%) Valence non-Lewis 0.04678 ( 0.2228%) Rydberg non-Lewis 0.03800 ( 0.1809%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99974 2 C 1 S Val( 2S) 0.50227 3 C 1 S Ryd( 3S) 0.00064 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.18863 7 C 1 px Ryd( 3p) 0.00013 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39676 11 C 1 py Ryd( 3p) 0.00621 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.20504 15 C 1 pz Ryd( 3p) 0.00117 16 C 1 pz Ryd( 4p) 0.00007 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00054 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00102 22 C 1 dz2 Ryd( 3d) 0.00104 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99976 25 Cl 2 S Val( 3S) 0.92164 26 Cl 2 S Ryd( 4S) 0.00123 27 Cl 2 S Ryd( 5S) 0.00020 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.90395 32 Cl 2 px Ryd( 4p) 0.00020 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99995 37 Cl 2 py Val( 3p) 0.69607 38 Cl 2 py Ryd( 4p) 0.00227 39 Cl 2 py Ryd( 5p) 0.00006 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99997 43 Cl 2 pz Val( 3p) 0.81633 44 Cl 2 pz Ryd( 4p) 0.00069 45 Cl 2 pz Ryd( 5p) 0.00003 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00067 49 Cl 2 dxz Ryd( 3d) 0.00012 50 Cl 2 dyz Ryd( 3d) 0.00184 51 Cl 2 dx2y2 Ryd( 3d) 0.00164 52 Cl 2 dz2 Ryd( 3d) 0.00050 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99976 55 Cl 3 S Val( 3S) 0.92148 56 Cl 3 S Ryd( 4S) 0.00123 57 Cl 3 S Ryd( 5S) 0.00020 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.90371 62 Cl 3 px Ryd( 4p) 0.00020 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99995 67 Cl 3 py Val( 3p) 0.69622 68 Cl 3 py Ryd( 4p) 0.00228 69 Cl 3 py Ryd( 5p) 0.00006 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99997 73 Cl 3 pz Val( 3p) 0.81615 74 Cl 3 pz Ryd( 4p) 0.00069 75 Cl 3 pz Ryd( 5p) 0.00003 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00067 79 Cl 3 dxz Ryd( 3d) 0.00012 80 Cl 3 dyz Ryd( 3d) 0.00184 81 Cl 3 dx2y2 Ryd( 3d) 0.00165 82 Cl 3 dz2 Ryd( 3d) 0.00050 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.69397 0.99974 1.29270 0.01359 2.30603 Cl 2 0.15280 4.99968 3.33799 0.00953 8.34720 Cl 3 0.15322 4.99968 3.33755 0.00955 8.34678 ======================================================================= * Total * 1.00000 10.99910 7.96825 0.03266 19.00000 Natural Population -------------------------------------------------------- Core 10.99910 ( 99.9918% of 11) Valence 7.96825 ( 99.6031% of 8) Natural Minimal Basis 18.96734 ( 99.8281% of 19) Natural Rydberg Basis 0.03266 ( 0.1719% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.50)2p( 0.79)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.42) Cl 3 [core]3S( 0.92)3p( 2.42) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 18.59579 0.40421 11 2 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99909 ( 99.992% of 11) Valence Lewis 7.59671 ( 94.959% of 8) ================== ============================ Total Lewis 18.59579 ( 97.873% of 19) ----------------------------------------------------- Valence non-Lewis 0.39529 ( 2.080% of 19) Rydberg non-Lewis 0.00891 ( 0.047% of 19) ================== ============================ Total non-Lewis 0.40421 ( 2.127% of 19) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99539) BD ( 1) C 1 -Cl 2 ( 45.95%) 0.6779* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0221 -0.0003 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7035 -0.0604 -0.0015 -0.0017 -0.1617 0.0205 0.0069 0.0011 0.0000 0.0000 -0.0383 -0.0298 -0.0059 ( 54.05%) 0.7352*Cl 2 s( 15.21%)p 5.54( 84.24%)d 0.04( 0.55%) 0.0000 0.0000 0.3872 -0.0447 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7736 0.0584 0.0072 -0.0001 -0.0003 0.0000 0.4896 -0.0283 -0.0022 0.0000 0.0001 0.0000 0.0000 -0.0526 -0.0508 -0.0132 2. (0.99539) BD ( 1) C 1 -Cl 3 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0223 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7034 0.0605 0.0015 0.0017 -0.1620 0.0206 0.0069 0.0011 0.0000 0.0000 0.0383 -0.0298 -0.0059 ( 54.06%) 0.7352*Cl 3 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7733 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4896 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0527 -0.0508 -0.0132 3. (0.99974) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99976) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99995) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99997) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99976) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.18930) LP*( 1) C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0257 -0.0032 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0534 0.0000 0.0000 0.0000 15. (0.18445) LP*( 2) C 1 s( 5.10%)p18.51( 94.36%)d 0.11( 0.55%) 0.0000 0.2253 -0.0145 -0.0018 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 0.0000 0.0000 0.9702 0.0474 -0.0092 -0.0021 0.0000 0.0000 -0.0001 -0.0196 -0.0714 16. (0.99230) LP ( 1)Cl 2 s( 81.81%)p 0.22( 18.18%)d 0.00( 0.01%) 0.0000 -0.0005 0.9044 0.0115 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.4242 -0.0110 0.0035 0.0017 0.0003 -0.0002 -0.0405 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 0.0052 0.0083 0.0051 17. (0.90612) LP ( 2)Cl 2 s( 3.15%)p30.72( 96.78%)d 0.02( 0.07%) 0.0000 -0.0005 0.1775 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.4608 -0.0041 -0.0006 0.0002 0.0002 -0.0005 -0.8691 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 0.0144 -0.0133 -0.0187 18. (0.90478) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9995 0.0114 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0254 0.0114 0.0000 0.0000 0.0000 19. (0.99229) LP ( 1)Cl 3 s( 81.78%)p 0.22( 18.21%)d 0.00( 0.01%) 0.0000 -0.0005 0.9042 0.0116 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.4245 0.0110 -0.0035 -0.0017 -0.0003 -0.0002 -0.0410 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 -0.0053 0.0084 0.0051 20. (0.90589) LP ( 2)Cl 3 s( 3.14%)p30.82( 96.79%)d 0.02( 0.07%) 0.0000 -0.0005 0.1772 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.4610 0.0041 0.0006 -0.0002 -0.0002 -0.0005 -0.8690 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 -0.0144 -0.0134 -0.0187 21. (0.90454) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9995 0.0114 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.0115 0.0000 0.0000 0.0000 22. (0.00425) RY*( 1) C 1 s( 0.00%)p 1.00( 94.98%)d 0.05( 5.02%) 0.0000 0.0001 0.0007 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0951 -0.9671 0.0548 0.0494 -0.0001 -0.0008 0.0002 0.0000 0.0000 0.0000 -0.2241 0.0000 -0.0001 23. (0.00095) RY*( 2) 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 0.0007 -0.0001 -0.0001 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 24. (0.00047) RY*( 3) C 1 s( 16.05%)p 3.93( 63.03%)d 1.30( 20.92%) 0.0000 0.0225 0.3829 -0.1093 -0.0375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 -0.0004 0.0063 -0.7894 0.0649 -0.0533 0.0000 0.0000 0.0001 -0.2538 -0.3806 25. (0.00046) RY*( 4) C 1 s( 0.00%)p 1.00( 19.71%)d 4.07( 80.29%) 0.0000 0.0001 0.0005 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0312 -0.2055 0.3095 -0.2411 0.0001 0.0001 -0.0002 -0.0002 0.0000 0.0000 0.8960 0.0004 0.0000 26. (0.00005) RY*( 5) C 1 s( 28.13%)p 0.26( 7.39%)d 2.29( 64.47%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 85.61%)d 0.17( 14.39%) 28. (0.00000) RY*( 7) C 1 s( 99.64%)p 0.00( 0.05%)d 0.00( 0.31%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 9) C 1 s( 83.60%)p 0.20( 16.34%)d 0.00( 0.06%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 32. (0.00000) RY*(11) C 1 s( 3.61%)p26.31( 95.03%)d 0.38( 1.35%) 33. (0.00000) RY*(12) C 1 s( 0.33%)p99.99( 99.53%)d 0.44( 0.15%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*(16) C 1 s( 28.60%)p 0.15( 4.15%)d 2.35( 67.25%) 38. (0.00000) RY*(17) C 1 s( 40.45%)p 0.37( 14.79%)d 1.11( 44.76%) 39. (0.00098) RY*( 1)Cl 2 s( 16.07%)p 3.87( 62.21%)d 1.35( 21.72%) 0.0000 0.0000 -0.0135 -0.1805 0.3576 -0.0060 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0560 0.7410 -0.0301 -0.0655 -0.0059 0.0000 -0.0234 0.2366 -0.0864 -0.0198 0.0160 0.0000 0.0000 0.1780 -0.3232 -0.2846 40. (0.00022) RY*( 2)Cl 2 s( 0.00%)p 1.00( 60.62%)d 0.65( 39.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6292 -0.4484 -0.0916 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6152 -0.1237 0.0000 0.0000 0.0000 41. (0.00011) RY*( 3)Cl 2 s( 8.87%)p 4.75( 42.11%)d 5.53( 49.03%) 0.0000 0.0000 -0.0078 0.2637 -0.0856 0.1083 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.3410 -0.2173 0.2881 0.0368 0.0000 -0.0317 0.1368 0.3367 -0.1974 0.0277 0.0000 0.0000 -0.6833 0.0186 0.1517 42. (0.00001) RY*( 4)Cl 2 s( 14.35%)p 2.74( 39.36%)d 3.23( 46.29%) 43. (0.00000) RY*( 5)Cl 2 s( 78.56%)p 0.23( 18.41%)d 0.04( 3.03%) 44. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 47. (0.00000) RY*( 9)Cl 2 s( 62.89%)p 0.52( 32.77%)d 0.07( 4.35%) 48. (0.00001) RY*(10)Cl 2 s( 7.67%)p11.76( 90.23%)d 0.27( 2.10%) 49. (0.00000) RY*(11)Cl 2 s( 7.62%)p11.99( 91.28%)d 0.14( 1.10%) 50. (0.00000) RY*(12)Cl 2 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 51. (0.00001) RY*(13)Cl 2 s( 0.65%)p99.99( 97.32%)d 3.11( 2.03%) 52. (0.00000) RY*(14)Cl 2 s( 97.63%)p 0.02( 2.08%)d 0.00( 0.29%) 53. (0.00000) RY*(15)Cl 2 s( 2.34%)p41.60( 97.23%)d 0.19( 0.44%) 54. (0.00000) RY*(16)Cl 2 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 38.86%)d 1.57( 61.14%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 57. (0.00000) RY*(19)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 58. (0.00000) RY*(20)Cl 2 s( 2.45%)p 3.46( 8.45%)d36.42( 89.10%) 59. (0.00000) RY*(21)Cl 2 s( 0.66%)p29.64( 19.69%)d99.99( 79.65%) 60. (0.00099) RY*( 1)Cl 3 s( 16.02%)p 3.89( 62.27%)d 1.36( 21.71%) 0.0000 0.0000 -0.0135 -0.1796 0.3574 -0.0059 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0560 -0.7412 0.0303 0.0652 0.0059 0.0000 -0.0234 0.2374 -0.0861 -0.0200 0.0160 0.0000 0.0000 -0.1779 -0.3231 -0.2847 61. (0.00022) RY*( 2)Cl 3 s( 0.00%)p 1.00( 60.60%)d 0.65( 39.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6292 -0.4480 -0.0920 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6154 -0.1238 0.0000 0.0000 0.0000 62. (0.00011) RY*( 3)Cl 3 s( 8.86%)p 4.74( 42.03%)d 5.54( 49.11%) 0.0000 0.0000 -0.0078 0.2637 -0.0851 0.1085 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.3407 0.2175 -0.2874 -0.0369 0.0000 -0.0317 0.1355 0.3371 -0.1968 0.0276 0.0000 0.0000 0.6838 0.0192 0.1523 63. (0.00001) RY*( 4)Cl 3 s( 14.38%)p 2.74( 39.41%)d 3.21( 46.21%) 64. (0.00000) RY*( 5)Cl 3 s( 78.45%)p 0.24( 18.49%)d 0.04( 3.06%) 65. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 68. (0.00000) RY*( 9)Cl 3 s( 63.07%)p 0.52( 32.60%)d 0.07( 4.33%) 69. (0.00000) RY*(10)Cl 3 s( 7.68%)p11.75( 90.22%)d 0.27( 2.11%) 70. (0.00000) RY*(11)Cl 3 s( 7.57%)p12.06( 91.32%)d 0.15( 1.11%) 71. (0.00000) RY*(12)Cl 3 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 72. (0.00001) RY*(13)Cl 3 s( 0.65%)p99.99( 97.30%)d 3.13( 2.04%) 73. (0.00000) RY*(14)Cl 3 s( 97.62%)p 0.02( 2.08%)d 0.00( 0.30%) 74. (0.00000) RY*(15)Cl 3 s( 2.33%)p41.74( 97.23%)d 0.19( 0.44%) 75. (0.00000) RY*(16)Cl 3 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 38.89%)d 1.57( 61.11%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 78. (0.00000) RY*(19)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 79. (0.00000) RY*(20)Cl 3 s( 2.44%)p 3.46( 8.45%)d36.50( 89.11%) 80. (0.00000) RY*(21)Cl 3 s( 0.66%)p29.91( 19.73%)d99.99( 79.61%) 81. (0.01078) BD*( 1) C 1 -Cl 2 ( 54.05%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0221 -0.0003 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7035 -0.0604 -0.0015 -0.0017 -0.1617 0.0205 0.0069 0.0011 0.0000 0.0000 -0.0383 -0.0298 -0.0059 ( 45.95%) -0.6779*Cl 2 s( 15.21%)p 5.54( 84.24%)d 0.04( 0.55%) 0.0000 0.0000 0.3872 -0.0447 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7736 0.0584 0.0072 -0.0001 -0.0003 0.0000 0.4896 -0.0283 -0.0022 0.0000 0.0001 0.0000 0.0000 -0.0526 -0.0508 -0.0132 82. (0.01076) BD*( 1) C 1 -Cl 3 ( 54.06%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0223 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7034 0.0605 0.0015 0.0017 -0.1620 0.0206 0.0069 0.0011 0.0000 0.0000 0.0383 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 3 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7733 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4896 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0527 -0.0508 -0.0132 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 101.8 90.0 14.2 57.1 270.0 7.0 2. BD ( 1) C 1 -Cl 3 116.0 270.0 101.8 270.0 14.2 57.0 90.0 7.0 14. LP*( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 2) C 1 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 152.2 270.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 152.1 90.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99539 2. BD ( 1) C 1 -Cl 3 0.99539 3. CR ( 1) C 1 0.99974 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99976 6. CR ( 3)Cl 2 0.99999 7. CR ( 4)Cl 2 0.99995 8. CR ( 5)Cl 2 0.99997 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99976 11. CR ( 3)Cl 3 0.99999 12. CR ( 4)Cl 3 0.99995 13. CR ( 5)Cl 3 0.99997 14. LP*( 1) C 1 0.18930 15. LP*( 2) C 1 0.18445 16. LP ( 1)Cl 2 0.99230 17. LP ( 2)Cl 2 0.90612 18. LP ( 3)Cl 2 0.90478 19. LP ( 1)Cl 3 0.99229 20. LP ( 2)Cl 3 0.90589 21. LP ( 3)Cl 3 0.90454 22. RY*( 1) C 1 0.00425 23. RY*( 2) C 1 0.00095 24. RY*( 3) C 1 0.00047 25. RY*( 4) C 1 0.00046 26. RY*( 5) C 1 0.00005 27. RY*( 6) C 1 0.00002 28. RY*( 7) C 1 0.00000 29. RY*( 8) C 1 0.00000 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00098 40. RY*( 2)Cl 2 0.00022 41. RY*( 3)Cl 2 0.00011 42. RY*( 4)Cl 2 0.00001 43. RY*( 5)Cl 2 0.00000 44. RY*( 6)Cl 2 0.00000 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00001 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00099 61. RY*( 2)Cl 3 0.00022 62. RY*( 3)Cl 3 0.00011 63. RY*( 4)Cl 3 0.00001 64. RY*( 5)Cl 3 0.00000 65. RY*( 6)Cl 3 0.00000 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.01078 82. BD*( 1) C 1 -Cl 3 0.01076 ------------------------------- Total Lewis 18.59579 ( 97.8726%) Valence non-Lewis 0.39529 ( 2.0805%) Rydberg non-Lewis 0.00891 ( 0.0469%) ------------------------------- Total unit 1 19.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000322761 -0.000189215 2 17 0.000000000 -0.000381320 0.000173254 3 17 0.000000000 0.000058559 0.000015962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381320 RMS 0.000188291 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 21 alpha electrons 19 beta electrons nuclear repulsion energy 114.0929192605 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) = -958.423103225 A.U. after 8 cycles Convg = 0.6619D-08 -V/T = 2.0024 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60283-101.60272 -10.28973 -9.51607 -9.51594 Alpha occ. eigenvalues -- -7.28043 -7.28031 -7.27111 -7.27098 -7.27039 Alpha occ. eigenvalues -- -7.27027 -0.92937 -0.87388 -0.59583 -0.48374 Alpha occ. eigenvalues -- -0.41157 -0.40877 -0.35821 -0.35209 -0.14620 Alpha occ. eigenvalues -- -0.09760 Alpha virt. eigenvalues -- -0.01605 0.01534 0.02479 0.05679 0.05789 Alpha virt. eigenvalues -- 0.07346 0.09088 0.09639 0.10228 0.11167 Alpha virt. eigenvalues -- 0.11444 0.12260 0.15720 0.19529 0.39172 Alpha virt. eigenvalues -- 0.41558 0.42954 0.43295 0.45807 0.46338 Alpha virt. eigenvalues -- 0.49646 0.51717 0.53114 0.64422 0.68680 Alpha virt. eigenvalues -- 0.80155 0.80559 0.82247 0.82481 0.85260 Alpha virt. eigenvalues -- 0.87138 0.87148 0.88911 0.92417 1.12612 Alpha virt. eigenvalues -- 1.16726 1.37630 1.43946 1.50818 1.81199 Alpha virt. eigenvalues -- 1.87649 2.19981 2.22901 2.24767 2.25965 Alpha virt. eigenvalues -- 2.33452 2.42831 2.67100 2.78002 3.12922 Alpha virt. eigenvalues -- 9.62834 9.71168 23.24461 25.74748 25.76886 Alpha virt. eigenvalues -- 25.79324 25.79883 26.05154 26.25027 215.60908 Alpha virt. eigenvalues -- 215.68745 Electronic spatial extent (au): = 358.8905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0038 Z= -0.4093 Tot= 0.4093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4815 YY= -29.1190 ZZ= -31.0606 XY= 0.0000 XZ= 0.0000 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9278 YY= 1.4347 ZZ= -0.5069 XY= 0.0000 XZ= 0.0000 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0491 ZZZ= -3.5632 XYY= 0.0000 XXY= 0.0165 XXZ= -1.1655 XZZ= 0.0000 YZZ= 0.0169 YYZ= -3.9174 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.0242 YYYY= -353.6538 ZZZZ= -53.1417 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0026 ZZZX= 0.0000 ZZZY= -0.0041 XXYY= -71.4249 XXZZ= -15.3481 YYZZ= -70.2245 XXYZ= -0.0011 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.140929192605D+02 E-N=-2.503988862748D+03 KE= 9.561675129363D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.74673 419.73357 149.77137 140.00805 2 Cl(35) 0.09530 20.89170 7.45468 6.96872 3 Cl(35) 0.09530 20.89366 7.45538 6.96938 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.906025 -0.970227 0.064202 2 Atom 0.115181 -0.574012 0.458831 3 Atom 0.113579 -0.572198 0.458619 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.000288 2 Atom 0.000000 0.000000 -0.578523 3 Atom 0.000000 0.000000 0.579909 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9702 -130.195 -46.457 -43.428 0.0000 1.0000 0.0003 1 C(13) Bbb 0.0642 8.615 3.074 2.874 0.0000 -0.0003 1.0000 Bcc 0.9060 121.580 43.383 40.555 1.0000 0.0000 0.0000 Baa -0.8331 -43.601 -15.558 -14.544 0.0000 0.9127 0.4087 2 Cl(35) Bbb 0.1152 6.028 2.151 2.011 1.0000 0.0000 0.0000 Bcc 0.7179 37.573 13.407 12.533 0.0000 -0.4087 0.9127 Baa -0.8326 -43.578 -15.550 -14.536 0.0000 0.9122 -0.4097 3 Cl(35) Bbb 0.1136 5.944 2.121 1.983 1.0000 0.0000 0.0000 Bcc 0.7191 37.634 13.429 12.553 0.0000 0.4097 0.9122 --------------------------------------------------------------------------------- ******************************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) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 2 C 1 S Val( 2S) 1.27056 3 C 1 S Ryd( 3S) 0.00554 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 1.17220 7 C 1 px Ryd( 3p) 0.00115 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.79385 11 C 1 py Ryd( 3p) 0.01244 12 C 1 py Ryd( 4p) 0.00014 13 C 1 py Ryd( 5p) 0.00010 14 C 1 pz Val( 2p) 0.87103 15 C 1 pz Ryd( 3p) 0.00276 16 C 1 pz Ryd( 4p) 0.00019 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00191 19 C 1 dxz Ryd( 3d) 0.00122 20 C 1 dyz Ryd( 3d) 0.00333 21 C 1 dx2y2 Ryd( 3d) 0.00246 22 C 1 dz2 Ryd( 3d) 0.00209 23 Cl 2 S Cor( 1S) 2.00000 24 Cl 2 S Cor( 2S) 1.99957 25 Cl 2 S Val( 3S) 1.84326 26 Cl 2 S Ryd( 4S) 0.00578 27 Cl 2 S Ryd( 5S) 0.00056 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.99999 31 Cl 2 px Val( 3p) 1.90151 32 Cl 2 px Ryd( 4p) 0.00527 33 Cl 2 px Ryd( 5p) 0.00010 34 Cl 2 px Ryd( 6p) 0.00002 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 1.99991 37 Cl 2 py Val( 3p) 1.40209 38 Cl 2 py Ryd( 4p) 0.00489 39 Cl 2 py Ryd( 5p) 0.00020 40 Cl 2 py Ryd( 6p) 0.00004 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 1.99995 43 Cl 2 pz Val( 3p) 1.74978 44 Cl 2 pz Ryd( 4p) 0.00288 45 Cl 2 pz Ryd( 5p) 0.00015 46 Cl 2 pz Ryd( 6p) 0.00002 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00380 49 Cl 2 dxz Ryd( 3d) 0.00094 50 Cl 2 dyz Ryd( 3d) 0.00401 51 Cl 2 dx2y2 Ryd( 3d) 0.00336 52 Cl 2 dz2 Ryd( 3d) 0.00127 53 Cl 3 S Cor( 1S) 2.00000 54 Cl 3 S Cor( 2S) 1.99957 55 Cl 3 S Val( 3S) 1.84360 56 Cl 3 S Ryd( 4S) 0.00577 57 Cl 3 S Ryd( 5S) 0.00056 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.99999 61 Cl 3 px Val( 3p) 1.90176 62 Cl 3 px Ryd( 4p) 0.00525 63 Cl 3 px Ryd( 5p) 0.00010 64 Cl 3 px Ryd( 6p) 0.00002 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 1.99991 67 Cl 3 py Val( 3p) 1.40188 68 Cl 3 py Ryd( 4p) 0.00488 69 Cl 3 py Ryd( 5p) 0.00020 70 Cl 3 py Ryd( 6p) 0.00004 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 1.99995 73 Cl 3 pz Val( 3p) 1.75009 74 Cl 3 pz Ryd( 4p) 0.00287 75 Cl 3 pz Ryd( 5p) 0.00015 76 Cl 3 pz Ryd( 6p) 0.00002 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00379 79 Cl 3 dxz Ryd( 3d) 0.00094 80 Cl 3 dyz Ryd( 3d) 0.00400 81 Cl 3 dx2y2 Ryd( 3d) 0.00335 82 Cl 3 dz2 Ryd( 3d) 0.00127 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.14070 1.99962 4.10764 0.03344 6.14070 Cl 2 0.07065 9.99942 6.89664 0.03329 16.92935 Cl 3 0.07005 9.99942 6.89733 0.03320 16.92995 ======================================================================= * Total * 0.00000 21.99846 17.90162 0.09992 40.00000 Natural Population -------------------------------------------------------- Core 21.99846 ( 99.9930% of 22) Valence 17.90162 ( 99.4534% of 18) Natural Minimal Basis 39.90008 ( 99.7502% of 40) Natural Rydberg Basis 0.09992 ( 0.2498% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.27)2p( 2.84)3S( 0.01)3p( 0.02)3d( 0.01) Cl 2 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99988 2 C 1 S Val( 2S) 0.76862 3 C 1 S Ryd( 3S) 0.00490 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.98320 7 C 1 px Ryd( 3p) 0.00102 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39692 11 C 1 py Ryd( 3p) 0.00622 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.66574 15 C 1 pz Ryd( 3p) 0.00158 16 C 1 pz Ryd( 4p) 0.00011 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00068 20 C 1 dyz Ryd( 3d) 0.00167 21 C 1 dx2y2 Ryd( 3d) 0.00144 22 C 1 dz2 Ryd( 3d) 0.00105 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99981 25 Cl 2 S Val( 3S) 0.92194 26 Cl 2 S Ryd( 4S) 0.00454 27 Cl 2 S Ryd( 5S) 0.00036 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.99800 32 Cl 2 px Ryd( 4p) 0.00507 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00001 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99996 37 Cl 2 py Val( 3p) 0.70564 38 Cl 2 py Ryd( 4p) 0.00261 39 Cl 2 py Ryd( 5p) 0.00015 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99999 43 Cl 2 pz Val( 3p) 0.93378 44 Cl 2 pz Ryd( 4p) 0.00219 45 Cl 2 pz Ryd( 5p) 0.00012 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00313 49 Cl 2 dxz Ryd( 3d) 0.00082 50 Cl 2 dyz Ryd( 3d) 0.00217 51 Cl 2 dx2y2 Ryd( 3d) 0.00171 52 Cl 2 dz2 Ryd( 3d) 0.00077 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99981 55 Cl 3 S Val( 3S) 0.92211 56 Cl 3 S Ryd( 4S) 0.00453 57 Cl 3 S Ryd( 5S) 0.00036 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.99800 62 Cl 3 px Ryd( 4p) 0.00504 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00001 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99996 67 Cl 3 py Val( 3p) 0.70558 68 Cl 3 py Ryd( 4p) 0.00261 69 Cl 3 py Ryd( 5p) 0.00015 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99999 73 Cl 3 pz Val( 3p) 0.93390 74 Cl 3 pz Ryd( 4p) 0.00218 75 Cl 3 pz Ryd( 5p) 0.00012 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00312 79 Cl 3 dxz Ryd( 3d) 0.00081 80 Cl 3 dyz Ryd( 3d) 0.00216 81 Cl 3 dx2y2 Ryd( 3d) 0.00171 82 Cl 3 dz2 Ryd( 3d) 0.00077 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.83419 0.99988 2.81449 0.01982 3.83419 Cl 2 -0.08282 4.99974 3.55935 0.02372 8.58282 Cl 3 -0.08299 4.99974 3.55960 0.02365 8.58299 ======================================================================= * Total * -1.00000 10.99937 9.93344 0.06719 21.00000 Natural Population -------------------------------------------------------- Core 10.99937 ( 99.9942% of 11) Valence 9.93344 ( 99.3344% of 10) Natural Minimal Basis 20.93281 ( 99.6800% of 21) Natural Rydberg Basis 0.06719 ( 0.3200% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.77)2p( 2.05)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91513 0.08487 11 2 0 8 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99936 ( 99.994% of 11) Valence Lewis 9.91576 ( 99.158% of 10) ================== ============================ Total Lewis 20.91513 ( 99.596% of 21) ----------------------------------------------------- Valence non-Lewis 0.04675 ( 0.223% of 21) Rydberg non-Lewis 0.03812 ( 0.182% of 21) ================== ============================ Total non-Lewis 0.08487 ( 0.404% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99810) BD ( 1) C 1 -Cl 2 ( 41.14%) 0.6414* C 1 s( 20.64%)p 3.83( 79.07%)d 0.01( 0.30%) 0.0000 0.4521 -0.0445 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7030 -0.0629 -0.0023 -0.0008 -0.5408 0.0062 0.0055 -0.0004 0.0000 0.0000 -0.0418 -0.0346 0.0043 ( 58.86%) 0.7672*Cl 2 s( 18.71%)p 4.32( 80.85%)d 0.02( 0.45%) 0.0000 0.0000 0.4282 -0.0601 0.0075 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8323 0.0566 0.0100 -0.0007 0.0000 0.0000 0.3349 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0369 -0.0515 -0.0220 2. (0.99810) BD ( 1) C 1 -Cl 3 ( 41.13%) 0.6413* C 1 s( 20.61%)p 3.84( 79.10%)d 0.01( 0.30%) 0.0000 -0.4518 0.0444 0.0003 0.0005 0.0000 0.0000 0.0000 0.0000 0.7031 -0.0627 -0.0023 -0.0008 0.5409 -0.0061 -0.0055 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 58.87%) 0.7672*Cl 3 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 -0.4278 0.0600 -0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3348 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0515 0.0220 3. (0.99988) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99980) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) 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 7. (0.99996) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99980) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) 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 12. (0.99996) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99128) LP ( 1) C 1 s( 59.12%)p 0.69( 40.85%)d 0.00( 0.02%) 0.0001 0.7677 0.0428 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.6383 0.0332 0.0072 0.0041 0.0000 0.0000 0.0000 0.0015 -0.0150 15. (0.98466) LP ( 2) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0319 0.0041 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0210 0.0000 0.0000 0.0000 16. (0.99908) LP ( 1)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0318 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0023 0.0000 0.0000 0.0000 17. (0.99824) LP ( 2)Cl 2 s( 72.46%)p 0.38( 27.53%)d 0.00( 0.01%) 0.0000 -0.0002 0.8510 0.0209 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2486 -0.0171 0.0010 0.0017 0.0002 -0.0001 -0.4617 -0.0013 -0.0005 -0.0002 -0.0001 0.0000 0.0000 0.0102 0.0059 0.0004 18. (0.97444) LP ( 3)Cl 2 s( 9.19%)p 9.87( 90.77%)d 0.00( 0.03%) 0.0000 -0.0004 0.3030 -0.0106 -0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.4860 0.0073 0.0051 0.0005 0.0002 -0.0002 0.8192 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 -0.0092 0.0089 0.0127 19. (0.99908) LP ( 1)Cl 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0318 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0023 0.0000 0.0000 0.0000 20. (0.99824) LP ( 2)Cl 3 s( 72.46%)p 0.38( 27.52%)d 0.00( 0.01%) 0.0000 -0.0002 0.8510 0.0209 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.2481 0.0171 -0.0010 -0.0017 -0.0002 -0.0001 -0.4619 -0.0014 -0.0005 -0.0002 -0.0001 0.0000 0.0000 -0.0101 0.0058 0.0004 21. (0.97455) LP ( 3)Cl 3 s( 9.22%)p 9.84( 90.74%)d 0.00( 0.03%) 0.0000 -0.0004 0.3035 -0.0106 -0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.4858 -0.0072 -0.0051 -0.0005 -0.0002 -0.0002 0.8191 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 0.0092 0.0089 0.0127 22. (0.00429) RY*( 1) C 1 s( 0.00%)p 1.00( 94.70%)d 0.06( 5.30%) 0.0000 0.0001 0.0015 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0997 0.9652 -0.0527 -0.0513 -0.0002 -0.0011 0.0003 0.0001 0.0000 0.0000 0.2302 0.0004 0.0004 23. (0.00319) RY*( 2) C 1 s( 54.17%)p 0.14( 7.75%)d 0.70( 38.09%) 0.0000 0.0283 0.7353 0.0085 -0.0087 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0017 -0.0001 0.0000 -0.0617 -0.2522 0.0896 0.0448 0.0000 0.0000 -0.0009 0.4154 0.4564 24. (0.00095) RY*( 3) 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 -0.0008 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0005 0.0000 0.0000 0.0000 25. (0.00047) RY*( 4) C 1 s( 0.00%)p 1.00( 20.13%)d 3.97( 79.87%) 0.0000 0.0002 0.0044 -0.0017 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0349 -0.2126 0.3102 -0.2416 0.0000 -0.0135 0.0011 -0.0008 0.0000 0.0000 0.8937 -0.0061 -0.0080 26. (0.00045) RY*( 5) C 1 s( 7.04%)p 8.11( 57.09%)d 5.09( 35.87%) 0.0000 0.0105 0.2401 -0.1062 -0.0374 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0029 -0.0054 0.0047 -0.0003 -0.7516 0.0463 -0.0617 0.0000 0.0000 -0.0158 -0.3519 -0.4844 27. (0.00027) RY*( 6) C 1 s( 0.00%)p 1.00( 8.90%)d10.23( 91.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 0.1897 0.2140 0.0841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.9545 0.0000 0.0000 0.0000 28. (0.00003) RY*( 7) C 1 s( 65.50%)p 0.16( 10.28%)d 0.37( 24.22%) 29. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 85.54%)d 0.17( 14.46%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 95.57%)d 0.05( 4.43%) 32. (0.00000) RY*(11) C 1 s( 1.94%)p50.10( 97.20%)d 0.44( 0.86%) 33. (0.00000) RY*(12) C 1 s( 2.21%)p44.16( 97.48%)d 0.14( 0.32%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 35. (0.00000) RY*(14) C 1 s( 99.70%)p 0.00( 0.04%)d 0.00( 0.26%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 96.22%)d 0.04( 3.78%) 37. (0.00000) RY*(16) C 1 s( 59.23%)p 0.30( 17.99%)d 0.38( 22.78%) 38. (0.00000) RY*(17) C 1 s( 9.84%)p 1.30( 12.81%)d 7.86( 77.35%) 39. (0.00795) RY*( 1)Cl 2 s( 0.00%)p 1.00( 51.27%)d 0.95( 48.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7140 -0.0357 0.0362 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6211 -0.3185 0.0000 0.0000 0.0000 40. (0.00528) RY*( 2)Cl 2 s( 37.35%)p 0.95( 35.50%)d 0.73( 27.15%) 0.0000 0.0000 0.0041 0.5899 0.1596 0.0038 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0894 -0.0933 0.0134 -0.0128 0.0000 0.0210 -0.5665 0.1277 0.0074 -0.0014 0.0000 0.0000 -0.4595 0.0053 0.2457 41. (0.00085) RY*( 3)Cl 2 s( 21.59%)p 2.87( 62.00%)d 0.76( 16.41%) 0.0000 0.0000 -0.0152 0.0698 0.4591 -0.0028 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0604 0.7772 -0.0773 -0.0601 -0.0113 0.0000 -0.0270 0.0093 -0.0314 -0.0219 0.0172 0.0000 0.0000 -0.0227 -0.3517 -0.1998 42. (0.00008) RY*( 4)Cl 2 s( 9.38%)p 6.48( 60.81%)d 3.18( 29.81%) 43. (0.00005) RY*( 5)Cl 2 s( 0.00%)p 1.00( 86.60%)d 0.15( 13.40%) 44. (0.00001) RY*( 6)Cl 2 s( 23.89%)p 1.15( 27.37%)d 2.04( 48.74%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 98.85%)d 0.01( 1.15%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 47. (0.00000) RY*( 9)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 48. (0.00000) RY*(10)Cl 2 s( 3.02%)p30.90( 93.37%)d 1.20( 3.61%) 49. (0.00000) RY*(11)Cl 2 s( 4.05%)p22.84( 92.50%)d 0.85( 3.45%) 50. (0.00000) RY*(12)Cl 2 s( 0.11%)p99.99( 99.73%)d 1.39( 0.16%) 51. (0.00001) RY*(13)Cl 2 s( 31.43%)p 2.08( 65.31%)d 0.10( 3.27%) 52. (0.00000) RY*(14)Cl 2 s( 19.27%)p 3.22( 62.14%)d 0.96( 18.59%) 53. (0.00000) RY*(15)Cl 2 s( 0.78%)p99.99( 98.70%)d 0.65( 0.51%) 54. (0.00000) RY*(16)Cl 2 s( 0.08%)p99.99( 99.86%)d 0.63( 0.05%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 44.64%)d 1.24( 55.36%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 18.70%)d 4.35( 81.30%) 57. (0.00000) RY*(19)Cl 2 s( 98.47%)p 0.01( 1.26%)d 0.00( 0.27%) 58. (0.00000) RY*(20)Cl 2 s( 38.49%)p 0.01( 0.41%)d 1.59( 61.10%) 59. (0.00000) RY*(21)Cl 2 s( 11.73%)p 0.16( 1.89%)d 7.37( 86.39%) 60. (0.00791) RY*( 1)Cl 3 s( 0.00%)p 1.00( 51.26%)d 0.95( 48.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7139 -0.0359 0.0361 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6213 -0.3184 0.0000 0.0000 0.0000 61. (0.00527) RY*( 2)Cl 3 s( 37.43%)p 0.95( 35.43%)d 0.72( 27.14%) 0.0000 0.0000 0.0041 0.5906 0.1597 0.0039 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0884 0.0936 -0.0135 0.0128 0.0000 0.0209 -0.5660 0.1277 0.0074 -0.0014 0.0000 0.0000 0.4597 0.0044 0.2450 62. (0.00084) RY*( 3)Cl 3 s( 21.55%)p 2.88( 62.00%)d 0.76( 16.45%) 0.0000 0.0000 -0.0152 0.0682 0.4590 -0.0029 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0605 -0.7772 0.0770 0.0604 0.0113 0.0000 -0.0270 0.0093 -0.0319 -0.0217 0.0172 0.0000 0.0000 0.0221 -0.3520 -0.2002 63. (0.00008) RY*( 4)Cl 3 s( 9.36%)p 6.51( 60.90%)d 3.18( 29.74%) 64. (0.00005) RY*( 5)Cl 3 s( 0.00%)p 1.00( 86.61%)d 0.15( 13.39%) 65. (0.00001) RY*( 6)Cl 3 s( 23.81%)p 1.15( 27.38%)d 2.05( 48.80%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 68. (0.00000) RY*( 9)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 69. (0.00000) RY*(10)Cl 3 s( 3.03%)p30.86( 93.37%)d 1.19( 3.61%) 70. (0.00000) RY*(11)Cl 3 s( 4.07%)p22.74( 92.47%)d 0.85( 3.47%) 71. (0.00000) RY*(12)Cl 3 s( 0.11%)p99.99( 99.73%)d 1.39( 0.16%) 72. (0.00001) RY*(13)Cl 3 s( 31.48%)p 2.07( 65.29%)d 0.10( 3.23%) 73. (0.00000) RY*(14)Cl 3 s( 19.26%)p 3.23( 62.17%)d 0.96( 18.57%) 74. (0.00000) RY*(15)Cl 3 s( 0.78%)p99.99( 98.70%)d 0.66( 0.51%) 75. (0.00000) RY*(16)Cl 3 s( 0.08%)p99.99( 99.86%)d 0.63( 0.05%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 44.64%)d 1.24( 55.36%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 18.69%)d 4.35( 81.31%) 78. (0.00000) RY*(19)Cl 3 s( 98.48%)p 0.01( 1.26%)d 0.00( 0.26%) 79. (0.00000) RY*(20)Cl 3 s( 38.47%)p 0.01( 0.41%)d 1.59( 61.12%) 80. (0.00000) RY*(21)Cl 3 s( 11.73%)p 0.16( 1.88%)d 7.37( 86.39%) 81. (0.02332) BD*( 1) C 1 -Cl 2 ( 58.86%) 0.7672* C 1 s( 20.64%)p 3.83( 79.07%)d 0.01( 0.30%) 0.0000 0.4521 -0.0445 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7030 -0.0629 -0.0023 -0.0008 -0.5408 0.0062 0.0055 -0.0004 0.0000 0.0000 -0.0418 -0.0346 0.0043 ( 41.14%) -0.6414*Cl 2 s( 18.71%)p 4.32( 80.85%)d 0.02( 0.45%) 0.0000 0.0000 0.4282 -0.0601 0.0075 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8323 0.0566 0.0100 -0.0007 0.0000 0.0000 0.3349 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0369 -0.0515 -0.0220 82. (0.02343) BD*( 1) C 1 -Cl 3 ( 58.87%) 0.7672* C 1 s( 20.61%)p 3.84( 79.10%)d 0.01( 0.30%) 0.0000 -0.4518 0.0444 0.0003 0.0005 0.0000 0.0000 0.0000 0.0000 0.7031 -0.0627 -0.0023 -0.0008 0.5409 -0.0061 -0.0055 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 41.13%) -0.6413*Cl 3 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 -0.4278 0.0600 -0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3348 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0515 0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 129.7 90.0 13.7 67.7 270.0 3.8 2. BD ( 1) C 1 -Cl 3 116.0 270.0 129.7 270.0 13.7 67.8 90.0 3.8 14. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) C 1 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 1)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 153.2 90.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 30.9 90.0 -- -- -- -- 19. LP ( 1)Cl 3 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 153.2 270.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 30.9 270.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99810 2. BD ( 1) C 1 -Cl 3 0.99810 3. CR ( 1) C 1 0.99988 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99980 6. CR ( 3)Cl 2 1.00000 7. CR ( 4)Cl 2 0.99996 8. CR ( 5)Cl 2 0.99999 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99980 11. CR ( 3)Cl 3 1.00000 12. CR ( 4)Cl 3 0.99996 13. CR ( 5)Cl 3 0.99999 14. LP ( 1) C 1 0.99128 15. LP ( 2) C 1 0.98466 16. LP ( 1)Cl 2 0.99908 17. LP ( 2)Cl 2 0.99824 18. LP ( 3)Cl 2 0.97444 19. LP ( 1)Cl 3 0.99908 20. LP ( 2)Cl 3 0.99824 21. LP ( 3)Cl 3 0.97455 22. RY*( 1) C 1 0.00429 23. RY*( 2) C 1 0.00319 24. RY*( 3) C 1 0.00095 25. RY*( 4) C 1 0.00047 26. RY*( 5) C 1 0.00045 27. RY*( 6) C 1 0.00027 28. RY*( 7) C 1 0.00003 29. RY*( 8) C 1 0.00002 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00795 40. RY*( 2)Cl 2 0.00528 41. RY*( 3)Cl 2 0.00085 42. RY*( 4)Cl 2 0.00008 43. RY*( 5)Cl 2 0.00005 44. RY*( 6)Cl 2 0.00001 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00791 61. RY*( 2)Cl 3 0.00527 62. RY*( 3)Cl 3 0.00084 63. RY*( 4)Cl 3 0.00008 64. RY*( 5)Cl 3 0.00005 65. RY*( 6)Cl 3 0.00001 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.02332 82. BD*( 1) C 1 -Cl 3 0.02343 ------------------------------- Total Lewis 20.91513 ( 99.5958%) Valence non-Lewis 0.04675 ( 0.2226%) Rydberg non-Lewis 0.03812 ( 0.1815%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99974 2 C 1 S Val( 2S) 0.50194 3 C 1 S Ryd( 3S) 0.00065 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.18900 7 C 1 px Ryd( 3p) 0.00013 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39692 11 C 1 py Ryd( 3p) 0.00622 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.20529 15 C 1 pz Ryd( 3p) 0.00118 16 C 1 pz Ryd( 4p) 0.00007 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00054 20 C 1 dyz Ryd( 3d) 0.00167 21 C 1 dx2y2 Ryd( 3d) 0.00102 22 C 1 dz2 Ryd( 3d) 0.00104 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99976 25 Cl 2 S Val( 3S) 0.92132 26 Cl 2 S Ryd( 4S) 0.00124 27 Cl 2 S Ryd( 5S) 0.00020 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.90352 32 Cl 2 px Ryd( 4p) 0.00020 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99995 37 Cl 2 py Val( 3p) 0.69645 38 Cl 2 py Ryd( 4p) 0.00228 39 Cl 2 py Ryd( 5p) 0.00006 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99997 43 Cl 2 pz Val( 3p) 0.81600 44 Cl 2 pz Ryd( 4p) 0.00069 45 Cl 2 pz Ryd( 5p) 0.00003 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00067 49 Cl 2 dxz Ryd( 3d) 0.00012 50 Cl 2 dyz Ryd( 3d) 0.00184 51 Cl 2 dx2y2 Ryd( 3d) 0.00165 52 Cl 2 dz2 Ryd( 3d) 0.00050 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99976 55 Cl 3 S Val( 3S) 0.92148 56 Cl 3 S Ryd( 4S) 0.00123 57 Cl 3 S Ryd( 5S) 0.00020 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.90376 62 Cl 3 px Ryd( 4p) 0.00020 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99995 67 Cl 3 py Val( 3p) 0.69630 68 Cl 3 py Ryd( 4p) 0.00228 69 Cl 3 py Ryd( 5p) 0.00006 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99997 73 Cl 3 pz Val( 3p) 0.81619 74 Cl 3 pz Ryd( 4p) 0.00069 75 Cl 3 pz Ryd( 5p) 0.00003 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00067 79 Cl 3 dxz Ryd( 3d) 0.00012 80 Cl 3 dyz Ryd( 3d) 0.00184 81 Cl 3 dx2y2 Ryd( 3d) 0.00164 82 Cl 3 dz2 Ryd( 3d) 0.00050 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.69349 0.99974 1.29316 0.01362 2.30651 Cl 2 0.15347 4.99968 3.33729 0.00957 8.34653 Cl 3 0.15305 4.99968 3.33773 0.00955 8.34695 ======================================================================= * Total * 1.00000 10.99909 7.96818 0.03273 19.00000 Natural Population -------------------------------------------------------- Core 10.99909 ( 99.9918% of 11) Valence 7.96818 ( 99.6022% of 8) Natural Minimal Basis 18.96727 ( 99.8277% of 19) Natural Rydberg Basis 0.03273 ( 0.1723% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.50)2p( 0.79)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.42) Cl 3 [core]3S( 0.92)3p( 2.42) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 18.59524 0.40476 11 2 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99909 ( 99.992% of 11) Valence Lewis 7.59616 ( 94.952% of 8) ================== ============================ Total Lewis 18.59524 ( 97.870% of 19) ----------------------------------------------------- Valence non-Lewis 0.39582 ( 2.083% of 19) Rydberg non-Lewis 0.00893 ( 0.047% of 19) ================== ============================ Total non-Lewis 0.40476 ( 2.130% of 19) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99542) BD ( 1) C 1 -Cl 2 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6869 -0.0223 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7034 -0.0606 -0.0014 -0.0017 -0.1622 0.0206 0.0069 0.0011 0.0000 0.0000 -0.0384 -0.0298 -0.0059 ( 54.06%) 0.7353*Cl 2 s( 15.28%)p 5.51( 84.17%)d 0.04( 0.55%) 0.0000 0.0000 0.3881 -0.0449 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7730 0.0585 0.0072 -0.0001 -0.0003 0.0000 0.4898 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 -0.0527 -0.0508 -0.0131 2. (0.99542) BD ( 1) C 1 -Cl 3 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.53%)d 0.01( 0.24%) 0.0001 0.6869 -0.0221 -0.0003 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7035 0.0605 0.0015 0.0017 -0.1618 0.0205 0.0069 0.0011 0.0000 0.0000 0.0383 -0.0298 -0.0059 ( 54.06%) 0.7352*Cl 3 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7732 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4898 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0527 -0.0508 -0.0132 3. (0.99974) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99976) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99995) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99997) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99976) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.18967) LP*( 1) C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0256 -0.0032 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0534 0.0000 0.0000 0.0000 15. (0.18468) LP*( 2) C 1 s( 5.11%)p18.47( 94.34%)d 0.11( 0.55%) 0.0000 0.2255 -0.0145 -0.0018 0.0016 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.9701 0.0474 -0.0092 -0.0021 0.0000 0.0000 0.0001 -0.0196 -0.0715 16. (0.99229) LP ( 1)Cl 2 s( 81.74%)p 0.22( 18.24%)d 0.00( 0.01%) 0.0000 -0.0005 0.9040 0.0116 -0.0026 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.4249 -0.0110 0.0035 0.0017 0.0003 -0.0002 -0.0414 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 0.0053 0.0084 0.0051 17. (0.90578) LP ( 2)Cl 2 s( 3.14%)p30.81( 96.79%)d 0.02( 0.07%) 0.0000 -0.0005 0.1772 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.4613 -0.0041 -0.0006 0.0002 0.0002 -0.0005 -0.8689 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 0.0145 -0.0134 -0.0188 18. (0.90435) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9995 0.0113 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 0.0115 0.0000 0.0000 0.0000 19. (0.99231) LP ( 1)Cl 3 s( 81.77%)p 0.22( 18.22%)d 0.00( 0.01%) 0.0000 -0.0005 0.9042 0.0116 -0.0026 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.4246 0.0110 -0.0035 -0.0017 -0.0003 -0.0002 -0.0408 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 -0.0053 0.0084 0.0051 20. (0.90601) LP ( 2)Cl 3 s( 3.15%)p30.72( 96.78%)d 0.02( 0.07%) 0.0000 -0.0005 0.1775 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.4610 0.0041 0.0006 -0.0002 -0.0002 -0.0005 -0.8690 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 -0.0144 -0.0133 -0.0187 21. (0.90459) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9995 0.0114 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.0115 0.0000 0.0000 0.0000 22. (0.00425) RY*( 1) C 1 s( 0.00%)p 1.00( 94.97%)d 0.05( 5.03%) 0.0000 0.0001 0.0007 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0953 0.9670 -0.0549 -0.0496 -0.0001 -0.0008 0.0002 0.0000 0.0000 0.0000 0.2243 0.0000 -0.0001 23. (0.00095) RY*( 2) 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 -0.0007 0.0001 0.0001 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 24. (0.00047) RY*( 3) C 1 s( 16.11%)p 3.91( 63.03%)d 1.30( 20.87%) 0.0000 0.0227 0.3834 -0.1101 -0.0375 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0004 0.0062 -0.7894 0.0647 -0.0530 0.0000 0.0000 -0.0001 -0.2528 -0.3805 25. (0.00046) RY*( 4) C 1 s( 0.00%)p 1.00( 19.74%)d 4.07( 80.26%) 0.0000 0.0001 0.0005 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0312 0.2057 -0.3094 0.2416 0.0001 0.0001 -0.0002 -0.0002 0.0000 0.0000 -0.8959 0.0004 0.0000 26. (0.00005) RY*( 5) C 1 s( 28.10%)p 0.26( 7.35%)d 2.30( 64.55%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 85.59%)d 0.17( 14.41%) 28. (0.00000) RY*( 7) C 1 s( 99.64%)p 0.00( 0.05%)d 0.00( 0.32%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 9) C 1 s( 83.57%)p 0.20( 16.37%)d 0.00( 0.06%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 32. (0.00000) RY*(11) C 1 s( 3.61%)p26.32( 95.04%)d 0.37( 1.35%) 33. (0.00000) RY*(12) C 1 s( 0.33%)p99.99( 99.52%)d 0.45( 0.15%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*(16) C 1 s( 28.64%)p 0.14( 4.15%)d 2.35( 67.21%) 38. (0.00000) RY*(17) C 1 s( 40.42%)p 0.37( 14.81%)d 1.11( 44.76%) 39. (0.00099) RY*( 1)Cl 2 s( 15.99%)p 3.89( 62.25%)d 1.36( 21.76%) 0.0000 0.0000 -0.0135 -0.1797 0.3569 -0.0059 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0560 0.7410 -0.0298 -0.0649 -0.0059 0.0000 -0.0233 0.2379 -0.0861 -0.0201 0.0160 0.0000 0.0000 0.1784 -0.3233 -0.2850 40. (0.00022) RY*( 2)Cl 2 s( 0.00%)p 1.00( 60.58%)d 0.65( 39.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.6296 -0.4471 -0.0927 0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6155 -0.1239 0.0000 0.0000 0.0000 41. (0.00011) RY*( 3)Cl 2 s( 8.82%)p 4.76( 42.03%)d 5.57( 49.15%) 0.0000 0.0000 -0.0078 0.2631 -0.0845 0.1086 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.3411 -0.2189 0.2863 0.0372 0.0000 -0.0318 0.1348 0.3372 -0.1964 0.0276 0.0000 0.0000 -0.6841 0.0197 0.1523 42. (0.00001) RY*( 4)Cl 2 s( 14.38%)p 2.75( 39.50%)d 3.21( 46.12%) 43. (0.00000) RY*( 5)Cl 2 s( 78.53%)p 0.23( 18.42%)d 0.04( 3.05%) 44. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 47. (0.00000) RY*( 9)Cl 2 s( 63.10%)p 0.52( 32.58%)d 0.07( 4.33%) 48. (0.00000) RY*(10)Cl 2 s( 7.75%)p11.64( 90.13%)d 0.27( 2.12%) 49. (0.00000) RY*(11)Cl 2 s( 7.49%)p12.20( 91.41%)d 0.15( 1.10%) 50. (0.00000) RY*(12)Cl 2 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 51. (0.00001) RY*(13)Cl 2 s( 0.65%)p99.99( 97.30%)d 3.16( 2.05%) 52. (0.00000) RY*(14)Cl 2 s( 97.61%)p 0.02( 2.09%)d 0.00( 0.30%) 53. (0.00000) RY*(15)Cl 2 s( 2.33%)p41.78( 97.23%)d 0.19( 0.44%) 54. (0.00000) RY*(16)Cl 2 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 38.92%)d 1.57( 61.08%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 57. (0.00000) RY*(19)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 58. (0.00000) RY*(20)Cl 2 s( 2.44%)p 3.46( 8.45%)d36.46( 89.11%) 59. (0.00000) RY*(21)Cl 2 s( 0.66%)p29.95( 19.73%)d99.99( 79.61%) 60. (0.00099) RY*( 1)Cl 3 s( 16.04%)p 3.88( 62.20%)d 1.36( 21.77%) 0.0000 0.0000 -0.0135 -0.1807 0.3571 -0.0060 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0560 -0.7408 0.0296 0.0652 0.0059 0.0000 -0.0234 0.2371 -0.0863 -0.0199 0.0159 0.0000 0.0000 -0.1785 -0.3234 -0.2849 61. (0.00022) RY*( 2)Cl 3 s( 0.00%)p 1.00( 60.60%)d 0.65( 39.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6296 -0.4475 -0.0923 0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6154 -0.1237 0.0000 0.0000 0.0000 62. (0.00011) RY*( 3)Cl 3 s( 8.82%)p 4.77( 42.10%)d 5.56( 49.07%) 0.0000 0.0000 -0.0078 0.2631 -0.0850 0.1084 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.3414 0.2187 -0.2870 -0.0371 0.0000 -0.0317 0.1361 0.3367 -0.1970 0.0277 0.0000 0.0000 0.6836 0.0190 0.1518 63. (0.00001) RY*( 4)Cl 3 s( 14.35%)p 2.75( 39.45%)d 3.22( 46.20%) 64. (0.00000) RY*( 5)Cl 3 s( 78.63%)p 0.23( 18.35%)d 0.04( 3.02%) 65. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 68. (0.00000) RY*( 9)Cl 3 s( 62.91%)p 0.52( 32.75%)d 0.07( 4.34%) 69. (0.00000) RY*(10)Cl 3 s( 7.74%)p11.64( 90.14%)d 0.27( 2.11%) 70. (0.00000) RY*(11)Cl 3 s( 7.54%)p12.12( 91.37%)d 0.15( 1.10%) 71. (0.00000) RY*(12)Cl 3 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 72. (0.00001) RY*(13)Cl 3 s( 0.65%)p99.99( 97.31%)d 3.14( 2.04%) 73. (0.00000) RY*(14)Cl 3 s( 97.61%)p 0.02( 2.09%)d 0.00( 0.30%) 74. (0.00000) RY*(15)Cl 3 s( 2.33%)p41.64( 97.22%)d 0.19( 0.44%) 75. (0.00000) RY*(16)Cl 3 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 38.89%)d 1.57( 61.11%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 78. (0.00000) RY*(19)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 79. (0.00000) RY*(20)Cl 3 s( 2.45%)p 3.45( 8.46%)d36.39( 89.10%) 80. (0.00000) RY*(21)Cl 3 s( 0.66%)p29.69( 19.69%)d99.99( 79.65%) 81. (0.01073) BD*( 1) C 1 -Cl 2 ( 54.06%) 0.7353* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6869 -0.0223 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7034 -0.0606 -0.0014 -0.0017 -0.1622 0.0206 0.0069 0.0011 0.0000 0.0000 -0.0384 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 2 s( 15.28%)p 5.51( 84.17%)d 0.04( 0.55%) 0.0000 0.0000 0.3881 -0.0449 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7730 0.0585 0.0072 -0.0001 -0.0003 0.0000 0.4898 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 -0.0527 -0.0508 -0.0131 82. (0.01075) BD*( 1) C 1 -Cl 3 ( 54.06%) 0.7352* C 1 s( 47.24%)p 1.11( 52.53%)d 0.01( 0.24%) 0.0001 0.6869 -0.0221 -0.0003 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7035 0.0605 0.0015 0.0017 -0.1618 0.0205 0.0069 0.0011 0.0000 0.0000 0.0383 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 3 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7732 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4898 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0527 -0.0508 -0.0132 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 101.8 90.0 14.2 57.0 270.0 7.0 2. BD ( 1) C 1 -Cl 3 116.0 270.0 101.8 270.0 14.2 57.0 90.0 7.0 14. LP*( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 2) C 1 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 152.1 270.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 152.1 90.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99542 2. BD ( 1) C 1 -Cl 3 0.99542 3. CR ( 1) C 1 0.99974 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99976 6. CR ( 3)Cl 2 0.99999 7. CR ( 4)Cl 2 0.99995 8. CR ( 5)Cl 2 0.99997 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99976 11. CR ( 3)Cl 3 0.99999 12. CR ( 4)Cl 3 0.99995 13. CR ( 5)Cl 3 0.99997 14. LP*( 1) C 1 0.18967 15. LP*( 2) C 1 0.18468 16. LP ( 1)Cl 2 0.99229 17. LP ( 2)Cl 2 0.90578 18. LP ( 3)Cl 2 0.90435 19. LP ( 1)Cl 3 0.99231 20. LP ( 2)Cl 3 0.90601 21. LP ( 3)Cl 3 0.90459 22. RY*( 1) C 1 0.00425 23. RY*( 2) C 1 0.00095 24. RY*( 3) C 1 0.00047 25. RY*( 4) C 1 0.00046 26. RY*( 5) C 1 0.00005 27. RY*( 6) C 1 0.00002 28. RY*( 7) C 1 0.00000 29. RY*( 8) C 1 0.00000 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00099 40. RY*( 2)Cl 2 0.00022 41. RY*( 3)Cl 2 0.00011 42. RY*( 4)Cl 2 0.00001 43. RY*( 5)Cl 2 0.00000 44. RY*( 6)Cl 2 0.00000 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00099 61. RY*( 2)Cl 3 0.00022 62. RY*( 3)Cl 3 0.00011 63. RY*( 4)Cl 3 0.00001 64. RY*( 5)Cl 3 0.00000 65. RY*( 6)Cl 3 0.00000 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.01073 82. BD*( 1) C 1 -Cl 3 0.01075 ------------------------------- Total Lewis 18.59524 ( 97.8697%) Valence non-Lewis 0.39582 ( 2.0833%) Rydberg non-Lewis 0.00893 ( 0.0470%) ------------------------------- Total unit 1 19.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000324520 0.000097691 2 17 0.000000000 0.000381555 -0.000128022 3 17 0.000000000 -0.000057035 0.000030331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381555 RMS 0.000176699 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 21 alpha electrons 19 beta electrons nuclear repulsion energy 114.0677011806 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) = -958.423103531 A.U. after 8 cycles Convg = 0.6005D-08 -V/T = 2.0024 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60282-101.60277 -10.28977 -9.51605 -9.51598 Alpha occ. eigenvalues -- -7.28041 -7.28035 -7.27109 -7.27102 -7.27037 Alpha occ. eigenvalues -- -7.27031 -0.92928 -0.87387 -0.59583 -0.48373 Alpha occ. eigenvalues -- -0.41152 -0.40872 -0.35822 -0.35213 -0.14618 Alpha occ. eigenvalues -- -0.09762 Alpha virt. eigenvalues -- -0.01619 0.01534 0.02478 0.05680 0.05789 Alpha virt. eigenvalues -- 0.07345 0.09088 0.09636 0.10227 0.11162 Alpha virt. eigenvalues -- 0.11447 0.12262 0.15723 0.19531 0.39167 Alpha virt. eigenvalues -- 0.41567 0.42956 0.43294 0.45812 0.46338 Alpha virt. eigenvalues -- 0.49645 0.51718 0.53112 0.64425 0.68681 Alpha virt. eigenvalues -- 0.80159 0.80564 0.82247 0.82479 0.85263 Alpha virt. eigenvalues -- 0.87136 0.87144 0.88899 0.92413 1.12609 Alpha virt. eigenvalues -- 1.16720 1.37609 1.43909 1.50807 1.81156 Alpha virt. eigenvalues -- 1.87659 2.19977 2.22905 2.24769 2.25955 Alpha virt. eigenvalues -- 2.33462 2.42820 2.67097 2.77979 3.12903 Alpha virt. eigenvalues -- 9.62836 9.71149 23.24442 25.74741 25.76887 Alpha virt. eigenvalues -- 25.79313 25.79885 26.05177 26.24995 215.60909 Alpha virt. eigenvalues -- 215.68725 Electronic spatial extent (au): = 359.0620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0020 Z= -0.4091 Tot= 0.4091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4823 YY= -29.1170 ZZ= -31.0622 XY= 0.0000 XZ= 0.0000 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9285 YY= 1.4369 ZZ= -0.5084 XY= 0.0000 XZ= 0.0000 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0097 ZZZ= -3.5998 XYY= 0.0000 XXY= 0.0019 XXZ= -1.1783 XZZ= 0.0000 YZZ= 0.0004 YYZ= -3.9274 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.0257 YYYY= -353.8354 ZZZZ= -53.1277 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0482 ZZZX= 0.0000 ZZZY= -0.0545 XXYY= -71.4639 XXZZ= -15.3455 YYZZ= -70.2674 XXYZ= -0.0192 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.140677011806D+02 E-N=-2.503937658678D+03 KE= 9.561666282230D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.74680 419.77019 149.78444 140.02026 2 Cl(35) 0.09534 20.90060 7.45785 6.97169 3 Cl(35) 0.09534 20.90154 7.45819 6.97200 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.906208 -0.970283 0.064075 2 Atom 0.114465 -0.572361 0.457896 3 Atom 0.113684 -0.572239 0.458555 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.000481 2 Atom 0.000000 0.000000 -0.580039 3 Atom 0.000000 0.000000 0.580037 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9703 -130.203 -46.460 -43.431 0.0000 1.0000 0.0005 1 C(13) Bbb 0.0641 8.598 3.068 2.868 0.0000 -0.0005 1.0000 Bcc 0.9062 121.604 43.391 40.563 1.0000 0.0000 0.0000 Baa -0.8330 -43.597 -15.556 -14.542 0.0000 0.9121 0.4099 2 Cl(35) Bbb 0.1145 5.991 2.138 1.998 1.0000 0.0000 0.0000 Bcc 0.7185 37.606 13.419 12.544 0.0000 -0.4099 0.9121 Baa -0.8328 -43.586 -15.552 -14.539 0.0000 0.9122 -0.4097 3 Cl(35) Bbb 0.1137 5.950 2.123 1.985 1.0000 0.0000 0.0000 Bcc 0.7191 37.636 13.429 12.554 0.0000 0.4097 0.9122 --------------------------------------------------------------------------------- ******************************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) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 2 C 1 S Val( 2S) 1.27073 3 C 1 S Ryd( 3S) 0.00554 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 1.17213 7 C 1 px Ryd( 3p) 0.00114 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.79382 11 C 1 py Ryd( 3p) 0.01244 12 C 1 py Ryd( 4p) 0.00014 13 C 1 py Ryd( 5p) 0.00010 14 C 1 pz Val( 2p) 0.87090 15 C 1 pz Ryd( 3p) 0.00276 16 C 1 pz Ryd( 4p) 0.00019 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00191 19 C 1 dxz Ryd( 3d) 0.00122 20 C 1 dyz Ryd( 3d) 0.00333 21 C 1 dx2y2 Ryd( 3d) 0.00246 22 C 1 dz2 Ryd( 3d) 0.00208 23 Cl 2 S Cor( 1S) 2.00000 24 Cl 2 S Cor( 2S) 1.99957 25 Cl 2 S Val( 3S) 1.84342 26 Cl 2 S Ryd( 4S) 0.00577 27 Cl 2 S Ryd( 5S) 0.00056 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.99999 31 Cl 2 px Val( 3p) 1.90163 32 Cl 2 px Ryd( 4p) 0.00526 33 Cl 2 px Ryd( 5p) 0.00010 34 Cl 2 px Ryd( 6p) 0.00002 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 1.99991 37 Cl 2 py Val( 3p) 1.40153 38 Cl 2 py Ryd( 4p) 0.00489 39 Cl 2 py Ryd( 5p) 0.00020 40 Cl 2 py Ryd( 6p) 0.00004 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 1.99995 43 Cl 2 pz Val( 3p) 1.75031 44 Cl 2 pz Ryd( 4p) 0.00287 45 Cl 2 pz Ryd( 5p) 0.00015 46 Cl 2 pz Ryd( 6p) 0.00002 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00380 49 Cl 2 dxz Ryd( 3d) 0.00094 50 Cl 2 dyz Ryd( 3d) 0.00400 51 Cl 2 dx2y2 Ryd( 3d) 0.00336 52 Cl 2 dz2 Ryd( 3d) 0.00127 53 Cl 3 S Cor( 1S) 2.00000 54 Cl 3 S Cor( 2S) 1.99957 55 Cl 3 S Val( 3S) 1.84358 56 Cl 3 S Ryd( 4S) 0.00576 57 Cl 3 S Ryd( 5S) 0.00056 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.99999 61 Cl 3 px Val( 3p) 1.90175 62 Cl 3 px Ryd( 4p) 0.00525 63 Cl 3 px Ryd( 5p) 0.00010 64 Cl 3 px Ryd( 6p) 0.00002 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 1.99991 67 Cl 3 py Val( 3p) 1.40176 68 Cl 3 py Ryd( 4p) 0.00488 69 Cl 3 py Ryd( 5p) 0.00020 70 Cl 3 py Ryd( 6p) 0.00004 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 1.99995 73 Cl 3 pz Val( 3p) 1.75014 74 Cl 3 pz Ryd( 4p) 0.00287 75 Cl 3 pz Ryd( 5p) 0.00015 76 Cl 3 pz Ryd( 6p) 0.00002 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00379 79 Cl 3 dxz Ryd( 3d) 0.00094 80 Cl 3 dyz Ryd( 3d) 0.00400 81 Cl 3 dx2y2 Ryd( 3d) 0.00335 82 Cl 3 dz2 Ryd( 3d) 0.00127 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.14060 1.99962 4.10757 0.03342 6.14060 Cl 2 0.07045 9.99942 6.89689 0.03324 16.92955 Cl 3 0.07016 9.99942 6.89723 0.03320 16.92984 ======================================================================= * Total * 0.00000 21.99846 17.90169 0.09985 40.00000 Natural Population -------------------------------------------------------- Core 21.99846 ( 99.9930% of 22) Valence 17.90169 ( 99.4538% of 18) Natural Minimal Basis 39.90015 ( 99.7504% of 40) Natural Rydberg Basis 0.09985 ( 0.2496% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.27)2p( 2.84)3S( 0.01)3p( 0.02)3d( 0.01) Cl 2 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99988 2 C 1 S Val( 2S) 0.76869 3 C 1 S Ryd( 3S) 0.00490 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.98322 7 C 1 px Ryd( 3p) 0.00102 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39691 11 C 1 py Ryd( 3p) 0.00622 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.66567 15 C 1 pz Ryd( 3p) 0.00158 16 C 1 pz Ryd( 4p) 0.00011 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00068 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00144 22 C 1 dz2 Ryd( 3d) 0.00105 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99981 25 Cl 2 S Val( 3S) 0.92203 26 Cl 2 S Ryd( 4S) 0.00454 27 Cl 2 S Ryd( 5S) 0.00036 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.99800 32 Cl 2 px Ryd( 4p) 0.00505 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00001 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99996 37 Cl 2 py Val( 3p) 0.70541 38 Cl 2 py Ryd( 4p) 0.00261 39 Cl 2 py Ryd( 5p) 0.00015 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99999 43 Cl 2 pz Val( 3p) 0.93400 44 Cl 2 pz Ryd( 4p) 0.00219 45 Cl 2 pz Ryd( 5p) 0.00012 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00313 49 Cl 2 dxz Ryd( 3d) 0.00081 50 Cl 2 dyz Ryd( 3d) 0.00216 51 Cl 2 dx2y2 Ryd( 3d) 0.00171 52 Cl 2 dz2 Ryd( 3d) 0.00077 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99981 55 Cl 3 S Val( 3S) 0.92211 56 Cl 3 S Ryd( 4S) 0.00453 57 Cl 3 S Ryd( 5S) 0.00036 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.99800 62 Cl 3 px Ryd( 4p) 0.00504 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00001 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99996 67 Cl 3 py Val( 3p) 0.70552 68 Cl 3 py Ryd( 4p) 0.00260 69 Cl 3 py Ryd( 5p) 0.00015 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99999 73 Cl 3 pz Val( 3p) 0.93393 74 Cl 3 pz Ryd( 4p) 0.00218 75 Cl 3 pz Ryd( 5p) 0.00012 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00312 79 Cl 3 dxz Ryd( 3d) 0.00081 80 Cl 3 dyz Ryd( 3d) 0.00216 81 Cl 3 dx2y2 Ryd( 3d) 0.00171 82 Cl 3 dz2 Ryd( 3d) 0.00077 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.83418 0.99988 2.81449 0.01981 3.83418 Cl 2 -0.08287 4.99974 3.55944 0.02369 8.58287 Cl 3 -0.08295 4.99974 3.55956 0.02365 8.58295 ======================================================================= * Total * -1.00000 10.99937 9.93349 0.06715 21.00000 Natural Population -------------------------------------------------------- Core 10.99937 ( 99.9942% of 11) Valence 9.93349 ( 99.3349% of 10) Natural Minimal Basis 20.93285 ( 99.6803% of 21) Natural Rydberg Basis 0.06715 ( 0.3197% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.77)2p( 2.05)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91513 0.08487 11 2 0 8 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99936 ( 99.994% of 11) Valence Lewis 9.91576 ( 99.158% of 10) ================== ============================ Total Lewis 20.91513 ( 99.596% of 21) ----------------------------------------------------- Valence non-Lewis 0.04678 ( 0.223% of 21) Rydberg non-Lewis 0.03810 ( 0.181% of 21) ================== ============================ Total non-Lewis 0.08487 ( 0.404% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99810) BD ( 1) C 1 -Cl 2 ( 41.14%) 0.6414* C 1 s( 20.62%)p 3.83( 79.08%)d 0.01( 0.30%) 0.0000 0.4519 -0.0445 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7032 -0.0628 -0.0023 -0.0008 -0.5406 0.0062 0.0055 -0.0004 0.0000 0.0000 -0.0418 -0.0346 0.0043 ( 58.86%) 0.7672*Cl 2 s( 18.69%)p 4.33( 80.86%)d 0.02( 0.45%) 0.0000 0.0000 0.4280 -0.0600 0.0075 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8327 0.0565 0.0100 -0.0007 0.0000 0.0000 0.3341 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0368 -0.0515 -0.0220 2. (0.99810) BD ( 1) C 1 -Cl 3 ( 41.13%) 0.6413* C 1 s( 20.61%)p 3.84( 79.10%)d 0.01( 0.30%) 0.0000 -0.4518 0.0444 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.7029 -0.0628 -0.0023 -0.0008 0.5412 -0.0062 -0.0055 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 58.87%) 0.7673*Cl 3 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 -0.4278 0.0600 -0.0076 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3346 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0515 0.0220 3. (0.99988) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99980) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) 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 7. (0.99996) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99980) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) 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 12. (0.99996) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99128) LP ( 1) C 1 s( 59.14%)p 0.69( 40.84%)d 0.00( 0.02%) 0.0001 0.7678 0.0428 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.6381 0.0332 0.0072 0.0041 0.0000 0.0000 0.0000 0.0015 -0.0150 15. (0.98468) LP ( 2) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0319 0.0041 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0000 0.0000 0.0000 16. (0.99908) LP ( 1)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0318 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0023 0.0000 0.0000 0.0000 17. (0.99824) LP ( 2)Cl 2 s( 72.45%)p 0.38( 27.53%)d 0.00( 0.01%) 0.0000 -0.0002 0.8509 0.0209 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2487 -0.0171 0.0010 0.0017 0.0002 -0.0001 -0.4617 -0.0014 -0.0005 -0.0002 -0.0001 0.0000 0.0000 0.0101 0.0059 0.0004 18. (0.97446) LP ( 3)Cl 2 s( 9.22%)p 9.85( 90.75%)d 0.00( 0.03%) 0.0000 -0.0004 0.3034 -0.0107 -0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.4852 0.0072 0.0051 0.0005 0.0002 -0.0002 0.8195 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 -0.0092 0.0089 0.0127 19. (0.99908) LP ( 1)Cl 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0318 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0023 0.0000 0.0000 0.0000 20. (0.99824) LP ( 2)Cl 3 s( 72.46%)p 0.38( 27.53%)d 0.00( 0.01%) 0.0000 -0.0002 0.8510 0.0209 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.2481 0.0170 -0.0010 -0.0017 -0.0002 -0.0001 -0.4620 -0.0014 -0.0005 -0.0002 -0.0001 0.0000 0.0000 -0.0101 0.0058 0.0004 21. (0.97451) LP ( 3)Cl 3 s( 9.23%)p 9.83( 90.74%)d 0.00( 0.03%) 0.0000 -0.0004 0.3036 -0.0106 -0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.4857 -0.0072 -0.0051 -0.0005 -0.0002 -0.0002 0.8192 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 0.0092 0.0089 0.0127 22. (0.00429) RY*( 1) C 1 s( 0.00%)p 1.00( 94.70%)d 0.06( 5.30%) 0.0000 0.0001 0.0007 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0996 0.9652 -0.0527 -0.0512 -0.0001 -0.0002 0.0001 0.0000 0.0000 0.0000 0.2301 0.0003 0.0003 23. (0.00319) RY*( 2) C 1 s( 54.19%)p 0.14( 7.75%)d 0.70( 38.06%) 0.0000 0.0283 0.7355 0.0085 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0001 0.0000 -0.0617 -0.2523 0.0894 0.0449 0.0000 0.0000 -0.0008 0.4153 0.4562 24. (0.00095) RY*( 3) 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 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 25. (0.00047) RY*( 4) C 1 s( 0.00%)p 1.00( 20.09%)d 3.98( 79.91%) 0.0000 0.0001 0.0021 -0.0008 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0349 -0.2126 0.3101 -0.2415 0.0000 -0.0063 0.0006 -0.0005 0.0000 0.0000 0.8939 -0.0025 -0.0032 26. (0.00045) RY*( 5) C 1 s( 7.04%)p 8.11( 57.08%)d 5.10( 35.88%) 0.0000 0.0105 0.2401 -0.1060 -0.0374 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0016 -0.0025 0.0022 -0.0002 -0.7516 0.0464 -0.0618 0.0000 0.0000 -0.0069 -0.3524 -0.4844 27. (0.00027) RY*( 6) C 1 s( 0.00%)p 1.00( 8.84%)d10.31( 91.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 0.1885 0.2136 0.0842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9548 0.0000 0.0000 0.0000 28. (0.00003) RY*( 7) C 1 s( 65.51%)p 0.16( 10.28%)d 0.37( 24.21%) 29. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 85.56%)d 0.17( 14.44%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 95.58%)d 0.05( 4.42%) 32. (0.00000) RY*(11) C 1 s( 1.94%)p50.14( 97.21%)d 0.44( 0.85%) 33. (0.00000) RY*(12) C 1 s( 2.20%)p44.28( 97.48%)d 0.14( 0.32%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 35. (0.00000) RY*(14) C 1 s( 99.71%)p 0.00( 0.04%)d 0.00( 0.26%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 96.27%)d 0.04( 3.73%) 37. (0.00000) RY*(16) C 1 s( 59.22%)p 0.30( 18.00%)d 0.38( 22.78%) 38. (0.00000) RY*(17) C 1 s( 9.83%)p 1.30( 12.79%)d 7.87( 77.37%) 39. (0.00793) RY*( 1)Cl 2 s( 0.00%)p 1.00( 51.26%)d 0.95( 48.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7140 -0.0357 0.0362 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6215 -0.3180 0.0000 0.0000 0.0000 40. (0.00527) RY*( 2)Cl 2 s( 37.36%)p 0.95( 35.48%)d 0.73( 27.16%) 0.0000 0.0000 0.0041 0.5900 0.1597 0.0039 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0882 -0.0934 0.0133 -0.0128 0.0000 0.0209 -0.5666 0.1276 0.0074 -0.0014 0.0000 0.0000 -0.4600 0.0045 0.2448 41. (0.00084) RY*( 3)Cl 2 s( 21.57%)p 2.87( 62.01%)d 0.76( 16.42%) 0.0000 0.0000 -0.0152 0.0690 0.4590 -0.0029 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0605 0.7772 -0.0774 -0.0603 -0.0113 0.0000 -0.0270 0.0102 -0.0319 -0.0219 0.0172 0.0000 0.0000 -0.0219 -0.3517 -0.2001 42. (0.00008) RY*( 4)Cl 2 s( 9.39%)p 6.49( 60.91%)d 3.16( 29.70%) 43. (0.00005) RY*( 5)Cl 2 s( 0.00%)p 1.00( 86.64%)d 0.15( 13.36%) 44. (0.00001) RY*( 6)Cl 2 s( 23.92%)p 1.14( 27.31%)d 2.04( 48.77%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 47. (0.00000) RY*( 9)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 48. (0.00000) RY*(10)Cl 2 s( 3.02%)p30.95( 93.38%)d 1.19( 3.60%) 49. (0.00000) RY*(11)Cl 2 s( 4.08%)p22.67( 92.45%)d 0.85( 3.47%) 50. (0.00000) RY*(12)Cl 2 s( 0.11%)p99.99( 99.73%)d 1.39( 0.16%) 51. (0.00001) RY*(13)Cl 2 s( 31.41%)p 2.08( 65.33%)d 0.10( 3.26%) 52. (0.00000) RY*(14)Cl 2 s( 19.30%)p 3.22( 62.11%)d 0.96( 18.59%) 53. (0.00000) RY*(15)Cl 2 s( 0.78%)p99.99( 98.71%)d 0.65( 0.51%) 54. (0.00000) RY*(16)Cl 2 s( 0.08%)p99.99( 99.86%)d 0.63( 0.05%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 44.64%)d 1.24( 55.36%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 18.64%)d 4.36( 81.36%) 57. (0.00000) RY*(19)Cl 2 s( 98.47%)p 0.01( 1.26%)d 0.00( 0.26%) 58. (0.00000) RY*(20)Cl 2 s( 38.43%)p 0.01( 0.42%)d 1.59( 61.16%) 59. (0.00000) RY*(21)Cl 2 s( 11.72%)p 0.16( 1.88%)d 7.37( 86.40%) 60. (0.00792) RY*( 1)Cl 3 s( 0.00%)p 1.00( 51.26%)d 0.95( 48.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7139 -0.0358 0.0361 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6214 -0.3184 0.0000 0.0000 0.0000 61. (0.00527) RY*( 2)Cl 3 s( 37.40%)p 0.95( 35.45%)d 0.73( 27.15%) 0.0000 0.0000 0.0041 0.5903 0.1598 0.0039 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0881 0.0935 -0.0134 0.0128 0.0000 0.0209 -0.5663 0.1277 0.0074 -0.0014 0.0000 0.0000 0.4599 0.0043 0.2450 62. (0.00084) RY*( 3)Cl 3 s( 21.56%)p 2.88( 62.00%)d 0.76( 16.44%) 0.0000 0.0000 -0.0152 0.0683 0.4590 -0.0029 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0605 -0.7772 0.0772 0.0605 0.0113 0.0000 -0.0270 0.0097 -0.0320 -0.0218 0.0172 0.0000 0.0000 0.0221 -0.3518 -0.2003 63. (0.00008) RY*( 4)Cl 3 s( 9.38%)p 6.50( 60.95%)d 3.16( 29.67%) 64. (0.00005) RY*( 5)Cl 3 s( 0.00%)p 1.00( 86.65%)d 0.15( 13.35%) 65. (0.00001) RY*( 6)Cl 3 s( 23.87%)p 1.14( 27.31%)d 2.05( 48.82%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 68. (0.00000) RY*( 9)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 69. (0.00000) RY*(10)Cl 3 s( 3.01%)p30.99( 93.39%)d 1.19( 3.60%) 70. (0.00000) RY*(11)Cl 3 s( 4.08%)p22.63( 92.44%)d 0.85( 3.48%) 71. (0.00000) RY*(12)Cl 3 s( 0.11%)p99.99( 99.73%)d 1.39( 0.16%) 72. (0.00001) RY*(13)Cl 3 s( 31.45%)p 2.08( 65.31%)d 0.10( 3.25%) 73. (0.00000) RY*(14)Cl 3 s( 19.28%)p 3.22( 62.14%)d 0.96( 18.58%) 74. (0.00000) RY*(15)Cl 3 s( 0.79%)p99.99( 98.70%)d 0.65( 0.51%) 75. (0.00000) RY*(16)Cl 3 s( 0.08%)p99.99( 99.86%)d 0.63( 0.05%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 44.63%)d 1.24( 55.37%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) 78. (0.00000) RY*(19)Cl 3 s( 98.48%)p 0.01( 1.26%)d 0.00( 0.26%) 79. (0.00000) RY*(20)Cl 3 s( 38.43%)p 0.01( 0.42%)d 1.59( 61.16%) 80. (0.00000) RY*(21)Cl 3 s( 11.73%)p 0.16( 1.88%)d 7.36( 86.39%) 81. (0.02336) BD*( 1) C 1 -Cl 2 ( 58.86%) 0.7672* C 1 s( 20.62%)p 3.83( 79.08%)d 0.01( 0.30%) 0.0000 0.4519 -0.0445 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7032 -0.0628 -0.0023 -0.0008 -0.5406 0.0062 0.0055 -0.0004 0.0000 0.0000 -0.0418 -0.0346 0.0043 ( 41.14%) -0.6414*Cl 2 s( 18.69%)p 4.33( 80.86%)d 0.02( 0.45%) 0.0000 0.0000 0.4280 -0.0600 0.0075 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8327 0.0565 0.0100 -0.0007 0.0000 0.0000 0.3341 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0368 -0.0515 -0.0220 82. (0.02341) BD*( 1) C 1 -Cl 3 ( 58.87%) 0.7673* C 1 s( 20.61%)p 3.84( 79.10%)d 0.01( 0.30%) 0.0000 -0.4518 0.0444 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.7029 -0.0628 -0.0023 -0.0008 0.5412 -0.0062 -0.0055 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 41.13%) -0.6413*Cl 3 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 -0.4278 0.0600 -0.0076 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3346 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0515 0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 129.7 90.0 13.7 67.8 270.0 3.8 2. BD ( 1) C 1 -Cl 3 116.0 270.0 129.8 270.0 13.7 67.8 90.0 3.8 14. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) C 1 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 1)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 153.2 90.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 30.8 90.0 -- -- -- -- 19. LP ( 1)Cl 3 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 153.2 270.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 30.9 270.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99810 2. BD ( 1) C 1 -Cl 3 0.99810 3. CR ( 1) C 1 0.99988 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99980 6. CR ( 3)Cl 2 1.00000 7. CR ( 4)Cl 2 0.99996 8. CR ( 5)Cl 2 0.99999 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99980 11. CR ( 3)Cl 3 1.00000 12. CR ( 4)Cl 3 0.99996 13. CR ( 5)Cl 3 0.99999 14. LP ( 1) C 1 0.99128 15. LP ( 2) C 1 0.98468 16. LP ( 1)Cl 2 0.99908 17. LP ( 2)Cl 2 0.99824 18. LP ( 3)Cl 2 0.97446 19. LP ( 1)Cl 3 0.99908 20. LP ( 2)Cl 3 0.99824 21. LP ( 3)Cl 3 0.97451 22. RY*( 1) C 1 0.00429 23. RY*( 2) C 1 0.00319 24. RY*( 3) C 1 0.00095 25. RY*( 4) C 1 0.00047 26. RY*( 5) C 1 0.00045 27. RY*( 6) C 1 0.00027 28. RY*( 7) C 1 0.00003 29. RY*( 8) C 1 0.00002 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00793 40. RY*( 2)Cl 2 0.00527 41. RY*( 3)Cl 2 0.00084 42. RY*( 4)Cl 2 0.00008 43. RY*( 5)Cl 2 0.00005 44. RY*( 6)Cl 2 0.00001 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00792 61. RY*( 2)Cl 3 0.00527 62. RY*( 3)Cl 3 0.00084 63. RY*( 4)Cl 3 0.00008 64. RY*( 5)Cl 3 0.00005 65. RY*( 6)Cl 3 0.00001 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.02336 82. BD*( 1) C 1 -Cl 3 0.02341 ------------------------------- Total Lewis 20.91513 ( 99.5958%) Valence non-Lewis 0.04678 ( 0.2227%) Rydberg non-Lewis 0.03810 ( 0.1814%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99974 2 C 1 S Val( 2S) 0.50203 3 C 1 S Ryd( 3S) 0.00065 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.18890 7 C 1 px Ryd( 3p) 0.00013 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39691 11 C 1 py Ryd( 3p) 0.00622 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.20523 15 C 1 pz Ryd( 3p) 0.00118 16 C 1 pz Ryd( 4p) 0.00007 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00054 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00102 22 C 1 dz2 Ryd( 3d) 0.00104 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99976 25 Cl 2 S Val( 3S) 0.92140 26 Cl 2 S Ryd( 4S) 0.00124 27 Cl 2 S Ryd( 5S) 0.00020 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.90363 32 Cl 2 px Ryd( 4p) 0.00020 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99995 37 Cl 2 py Val( 3p) 0.69612 38 Cl 2 py Ryd( 4p) 0.00228 39 Cl 2 py Ryd( 5p) 0.00006 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99997 43 Cl 2 pz Val( 3p) 0.81631 44 Cl 2 pz Ryd( 4p) 0.00069 45 Cl 2 pz Ryd( 5p) 0.00003 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00067 49 Cl 2 dxz Ryd( 3d) 0.00012 50 Cl 2 dyz Ryd( 3d) 0.00184 51 Cl 2 dx2y2 Ryd( 3d) 0.00165 52 Cl 2 dz2 Ryd( 3d) 0.00050 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99976 55 Cl 3 S Val( 3S) 0.92148 56 Cl 3 S Ryd( 4S) 0.00123 57 Cl 3 S Ryd( 5S) 0.00020 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.90375 62 Cl 3 px Ryd( 4p) 0.00020 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99995 67 Cl 3 py Val( 3p) 0.69623 68 Cl 3 py Ryd( 4p) 0.00228 69 Cl 3 py Ryd( 5p) 0.00006 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99997 73 Cl 3 pz Val( 3p) 0.81621 74 Cl 3 pz Ryd( 4p) 0.00069 75 Cl 3 pz Ryd( 5p) 0.00003 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00067 79 Cl 3 dxz Ryd( 3d) 0.00012 80 Cl 3 dyz Ryd( 3d) 0.00184 81 Cl 3 dx2y2 Ryd( 3d) 0.00164 82 Cl 3 dz2 Ryd( 3d) 0.00050 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.69357 0.99974 1.29308 0.01361 2.30643 Cl 2 0.15332 4.99968 3.33745 0.00955 8.34668 Cl 3 0.15311 4.99968 3.33767 0.00954 8.34689 ======================================================================= * Total * 1.00000 10.99909 7.96820 0.03270 19.00000 Natural Population -------------------------------------------------------- Core 10.99909 ( 99.9918% of 11) Valence 7.96820 ( 99.6025% of 8) Natural Minimal Basis 18.96730 ( 99.8279% of 19) Natural Rydberg Basis 0.03270 ( 0.1721% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.50)2p( 0.79)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.42) Cl 3 [core]3S( 0.92)3p( 2.42) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 18.59537 0.40463 11 2 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99909 ( 99.992% of 11) Valence Lewis 7.59628 ( 94.954% of 8) ================== ============================ Total Lewis 18.59537 ( 97.870% of 19) ----------------------------------------------------- Valence non-Lewis 0.39571 ( 2.083% of 19) Rydberg non-Lewis 0.00892 ( 0.047% of 19) ================== ============================ Total non-Lewis 0.40463 ( 2.130% of 19) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99541) BD ( 1) C 1 -Cl 2 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7035 -0.0606 -0.0015 -0.0017 -0.1618 0.0206 0.0069 0.0011 0.0000 0.0000 -0.0383 -0.0298 -0.0060 ( 54.06%) 0.7352*Cl 2 s( 15.26%)p 5.52( 84.18%)d 0.04( 0.55%) 0.0000 0.0000 0.3879 -0.0448 0.0129 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7735 0.0585 0.0072 -0.0001 -0.0003 0.0000 0.4891 -0.0283 -0.0022 0.0000 0.0001 0.0000 0.0000 -0.0526 -0.0508 -0.0132 2. (0.99541) BD ( 1) C 1 -Cl 3 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6869 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7034 0.0605 0.0015 0.0017 -0.1621 0.0206 0.0069 0.0011 0.0000 0.0000 0.0383 -0.0298 -0.0059 ( 54.06%) 0.7352*Cl 3 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3877 -0.0448 0.0129 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7733 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4896 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0527 -0.0508 -0.0132 3. (0.99974) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99976) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99995) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99997) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99976) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.18957) LP*( 1) C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0257 -0.0032 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0534 0.0000 0.0000 0.0000 15. (0.18463) LP*( 2) C 1 s( 5.10%)p18.49( 94.35%)d 0.11( 0.55%) 0.0000 0.2254 -0.0145 -0.0018 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.9701 0.0474 -0.0092 -0.0021 0.0000 0.0000 0.0001 -0.0196 -0.0714 16. (0.99229) LP ( 1)Cl 2 s( 81.76%)p 0.22( 18.22%)d 0.00( 0.01%) 0.0000 -0.0005 0.9042 0.0116 -0.0026 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.4247 -0.0110 0.0035 0.0017 0.0003 -0.0002 -0.0410 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 0.0053 0.0084 0.0051 17. (0.90586) LP ( 2)Cl 2 s( 3.14%)p30.86( 96.79%)d 0.02( 0.07%) 0.0000 -0.0005 0.1771 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.4605 -0.0041 -0.0006 0.0002 0.0002 -0.0005 -0.8693 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 0.0145 -0.0134 -0.0187 18. (0.90446) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9995 0.0113 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 0.0115 0.0000 0.0000 0.0000 19. (0.99230) LP ( 1)Cl 3 s( 81.78%)p 0.22( 18.21%)d 0.00( 0.01%) 0.0000 -0.0005 0.9042 0.0116 -0.0026 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.4245 0.0110 -0.0035 -0.0017 -0.0003 -0.0002 -0.0410 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 -0.0053 0.0084 0.0051 20. (0.90597) LP ( 2)Cl 3 s( 3.14%)p30.81( 96.79%)d 0.02( 0.07%) 0.0000 -0.0005 0.1772 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.4610 0.0041 0.0006 -0.0002 -0.0002 -0.0005 -0.8690 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 -0.0144 -0.0133 -0.0187 21. (0.90458) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9995 0.0114 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.0115 0.0000 0.0000 0.0000 22. (0.00425) RY*( 1) C 1 s( 0.00%)p 1.00( 94.97%)d 0.05( 5.03%) 0.0000 0.0001 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0952 0.9670 -0.0549 -0.0495 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.2242 0.0001 0.0001 23. (0.00095) RY*( 2) 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 -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 24. (0.00047) RY*( 3) C 1 s( 16.10%)p 3.91( 63.01%)d 1.30( 20.88%) 0.0000 0.0226 0.3835 -0.1099 -0.0376 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 0.0003 0.0063 -0.7894 0.0648 -0.0531 0.0000 0.0000 0.0001 -0.2532 -0.3804 25. (0.00046) RY*( 4) C 1 s( 0.00%)p 1.00( 19.71%)d 4.07( 80.29%) 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0312 0.2056 -0.3092 0.2414 0.0000 0.0003 -0.0002 0.0000 0.0000 0.0000 -0.8960 0.0000 -0.0004 26. (0.00005) RY*( 5) C 1 s( 28.12%)p 0.26( 7.36%)d 2.29( 64.52%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 85.61%)d 0.17( 14.39%) 28. (0.00000) RY*( 7) C 1 s( 99.64%)p 0.00( 0.05%)d 0.00( 0.31%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 9) C 1 s( 83.57%)p 0.20( 16.38%)d 0.00( 0.06%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 32. (0.00000) RY*(11) C 1 s( 3.60%)p26.38( 95.05%)d 0.37( 1.35%) 33. (0.00000) RY*(12) C 1 s( 0.33%)p99.99( 99.52%)d 0.45( 0.15%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*(16) C 1 s( 28.63%)p 0.14( 4.14%)d 2.35( 67.23%) 38. (0.00000) RY*(17) C 1 s( 40.43%)p 0.37( 14.81%)d 1.11( 44.77%) 39. (0.00099) RY*( 1)Cl 2 s( 16.01%)p 3.89( 62.25%)d 1.36( 21.74%) 0.0000 0.0000 -0.0135 -0.1796 0.3573 -0.0060 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0560 0.7408 -0.0300 -0.0651 -0.0059 0.0000 -0.0233 0.2380 -0.0862 -0.0201 0.0160 0.0000 0.0000 0.1787 -0.3231 -0.2847 40. (0.00022) RY*( 2)Cl 2 s( 0.00%)p 1.00( 60.62%)d 0.65( 39.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6297 -0.4475 -0.0924 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6153 -0.1235 0.0000 0.0000 0.0000 41. (0.00011) RY*( 3)Cl 2 s( 8.88%)p 4.74( 42.06%)d 5.53( 49.07%) 0.0000 0.0000 -0.0078 0.2640 -0.0849 0.1086 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.3410 -0.2182 0.2873 0.0370 0.0000 -0.0317 0.1353 0.3371 -0.1966 0.0276 0.0000 0.0000 -0.6837 0.0187 0.1514 42. (0.00001) RY*( 4)Cl 2 s( 14.41%)p 2.74( 39.40%)d 3.21( 46.20%) 43. (0.00000) RY*( 5)Cl 2 s( 78.35%)p 0.24( 18.60%)d 0.04( 3.05%) 44. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 47. (0.00000) RY*( 9)Cl 2 s( 63.08%)p 0.52( 32.63%)d 0.07( 4.29%) 48. (0.00000) RY*(10)Cl 2 s( 7.74%)p11.65( 90.16%)d 0.27( 2.10%) 49. (0.00000) RY*(11)Cl 2 s( 7.57%)p12.06( 91.34%)d 0.14( 1.09%) 50. (0.00000) RY*(12)Cl 2 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 51. (0.00001) RY*(13)Cl 2 s( 0.65%)p99.99( 97.30%)d 3.12( 2.04%) 52. (0.00000) RY*(14)Cl 2 s( 97.62%)p 0.02( 2.09%)d 0.00( 0.29%) 53. (0.00000) RY*(15)Cl 2 s( 2.34%)p41.63( 97.23%)d 0.19( 0.44%) 54. (0.00000) RY*(16)Cl 2 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 38.88%)d 1.57( 61.12%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 57. (0.00000) RY*(19)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 58. (0.00000) RY*(20)Cl 2 s( 2.44%)p 3.47( 8.45%)d36.58( 89.11%) 59. (0.00000) RY*(21)Cl 2 s( 0.67%)p29.46( 19.61%)d99.99( 79.72%) 60. (0.00099) RY*( 1)Cl 3 s( 16.04%)p 3.88( 62.22%)d 1.36( 21.74%) 0.0000 0.0000 -0.0135 -0.1801 0.3574 -0.0060 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0560 -0.7409 0.0300 0.0653 0.0059 0.0000 -0.0234 0.2372 -0.0864 -0.0200 0.0160 0.0000 0.0000 -0.1782 -0.3233 -0.2849 61. (0.00022) RY*( 2)Cl 3 s( 0.00%)p 1.00( 60.63%)d 0.65( 39.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6297 -0.4477 -0.0922 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6151 -0.1238 0.0000 0.0000 0.0000 62. (0.00011) RY*( 3)Cl 3 s( 8.88%)p 4.74( 42.09%)d 5.52( 49.03%) 0.0000 0.0000 -0.0078 0.2640 -0.0851 0.1085 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.3412 0.2179 -0.2875 -0.0370 0.0000 -0.0317 0.1357 0.3370 -0.1971 0.0276 0.0000 0.0000 0.6833 0.0189 0.1519 63. (0.00001) RY*( 4)Cl 3 s( 14.37%)p 2.74( 39.38%)d 3.22( 46.25%) 64. (0.00000) RY*( 5)Cl 3 s( 78.45%)p 0.24( 18.50%)d 0.04( 3.05%) 65. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 68. (0.00000) RY*( 9)Cl 3 s( 63.01%)p 0.52( 32.66%)d 0.07( 4.33%) 69. (0.00000) RY*(10)Cl 3 s( 7.70%)p11.71( 90.19%)d 0.27( 2.10%) 70. (0.00000) RY*(11)Cl 3 s( 7.58%)p12.05( 91.32%)d 0.14( 1.10%) 71. (0.00000) RY*(12)Cl 3 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 72. (0.00001) RY*(13)Cl 3 s( 0.65%)p99.99( 97.31%)d 3.13( 2.04%) 73. (0.00000) RY*(14)Cl 3 s( 97.62%)p 0.02( 2.08%)d 0.00( 0.29%) 74. (0.00000) RY*(15)Cl 3 s( 2.34%)p41.54( 97.22%)d 0.19( 0.44%) 75. (0.00000) RY*(16)Cl 3 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 38.86%)d 1.57( 61.14%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 78. (0.00000) RY*(19)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 79. (0.00000) RY*(20)Cl 3 s( 2.45%)p 3.46( 8.46%)d36.44( 89.10%) 80. (0.00000) RY*(21)Cl 3 s( 0.66%)p29.74( 19.68%)d99.99( 79.66%) 81. (0.01075) BD*( 1) C 1 -Cl 2 ( 54.06%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7035 -0.0606 -0.0015 -0.0017 -0.1618 0.0206 0.0069 0.0011 0.0000 0.0000 -0.0383 -0.0298 -0.0060 ( 45.94%) -0.6778*Cl 2 s( 15.26%)p 5.52( 84.18%)d 0.04( 0.55%) 0.0000 0.0000 0.3879 -0.0448 0.0129 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7735 0.0585 0.0072 -0.0001 -0.0003 0.0000 0.4891 -0.0283 -0.0022 0.0000 0.0001 0.0000 0.0000 -0.0526 -0.0508 -0.0132 82. (0.01075) BD*( 1) C 1 -Cl 3 ( 54.06%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6869 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7034 0.0605 0.0015 0.0017 -0.1621 0.0206 0.0069 0.0011 0.0000 0.0000 0.0383 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 3 s( 15.24%)p 5.52( 84.20%)d 0.04( 0.55%) 0.0000 0.0000 0.3877 -0.0448 0.0129 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7733 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4896 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0527 -0.0508 -0.0132 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 101.8 90.0 14.2 57.1 270.0 6.9 2. BD ( 1) C 1 -Cl 3 116.0 270.0 101.8 270.0 14.2 57.0 90.0 6.9 14. LP*( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 2) C 1 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 152.2 270.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 152.1 90.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99541 2. BD ( 1) C 1 -Cl 3 0.99541 3. CR ( 1) C 1 0.99974 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99976 6. CR ( 3)Cl 2 0.99999 7. CR ( 4)Cl 2 0.99995 8. CR ( 5)Cl 2 0.99997 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99976 11. CR ( 3)Cl 3 0.99999 12. CR ( 4)Cl 3 0.99995 13. CR ( 5)Cl 3 0.99997 14. LP*( 1) C 1 0.18957 15. LP*( 2) C 1 0.18463 16. LP ( 1)Cl 2 0.99229 17. LP ( 2)Cl 2 0.90586 18. LP ( 3)Cl 2 0.90446 19. LP ( 1)Cl 3 0.99230 20. LP ( 2)Cl 3 0.90597 21. LP ( 3)Cl 3 0.90458 22. RY*( 1) C 1 0.00425 23. RY*( 2) C 1 0.00095 24. RY*( 3) C 1 0.00047 25. RY*( 4) C 1 0.00046 26. RY*( 5) C 1 0.00005 27. RY*( 6) C 1 0.00002 28. RY*( 7) C 1 0.00000 29. RY*( 8) C 1 0.00000 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00099 40. RY*( 2)Cl 2 0.00022 41. RY*( 3)Cl 2 0.00011 42. RY*( 4)Cl 2 0.00001 43. RY*( 5)Cl 2 0.00000 44. RY*( 6)Cl 2 0.00000 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00099 61. RY*( 2)Cl 3 0.00022 62. RY*( 3)Cl 3 0.00011 63. RY*( 4)Cl 3 0.00001 64. RY*( 5)Cl 3 0.00000 65. RY*( 6)Cl 3 0.00000 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.01075 82. BD*( 1) C 1 -Cl 3 0.01075 ------------------------------- Total Lewis 18.59537 ( 97.8704%) Valence non-Lewis 0.39571 ( 2.0827%) Rydberg non-Lewis 0.00892 ( 0.0470%) ------------------------------- Total unit 1 19.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000158014 0.000082641 2 17 0.000000000 0.000149998 -0.000079901 3 17 0.000000000 0.000008016 -0.000002740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158014 RMS 0.000082161 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 21 alpha electrons 19 beta electrons nuclear repulsion energy 114.0511748056 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) = -958.423103443 A.U. after 8 cycles Convg = 0.6034D-08 -V/T = 2.0024 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60282-101.60277 -10.28990 -9.51604 -9.51597 Alpha occ. eigenvalues -- -7.28040 -7.28035 -7.27108 -7.27101 -7.27036 Alpha occ. eigenvalues -- -7.27030 -0.92918 -0.87379 -0.59583 -0.48364 Alpha occ. eigenvalues -- -0.41147 -0.40866 -0.35820 -0.35209 -0.14631 Alpha occ. eigenvalues -- -0.09767 Alpha virt. eigenvalues -- -0.01626 0.01534 0.02474 0.05680 0.05790 Alpha virt. eigenvalues -- 0.07339 0.09088 0.09637 0.10224 0.11154 Alpha virt. eigenvalues -- 0.11444 0.12254 0.15718 0.19524 0.39170 Alpha virt. eigenvalues -- 0.41554 0.42958 0.43297 0.45815 0.46339 Alpha virt. eigenvalues -- 0.49645 0.51710 0.53105 0.64431 0.68693 Alpha virt. eigenvalues -- 0.80159 0.80568 0.82249 0.82481 0.85255 Alpha virt. eigenvalues -- 0.87133 0.87137 0.88885 0.92394 1.12584 Alpha virt. eigenvalues -- 1.16686 1.37609 1.43918 1.50764 1.81154 Alpha virt. eigenvalues -- 1.87574 2.19978 2.22895 2.24763 2.25954 Alpha virt. eigenvalues -- 2.33450 2.42825 2.67085 2.77988 3.12841 Alpha virt. eigenvalues -- 9.62812 9.71125 23.24409 25.74740 25.76879 Alpha virt. eigenvalues -- 25.79322 25.79878 26.05160 26.25032 215.60882 Alpha virt. eigenvalues -- 215.68700 Electronic spatial extent (au): = 359.0912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0020 Z= -0.4083 Tot= 0.4083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4838 YY= -29.1209 ZZ= -31.0598 XY= 0.0000 XZ= 0.0000 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9290 YY= 1.4340 ZZ= -0.5050 XY= 0.0000 XZ= 0.0000 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0097 ZZZ= -3.5237 XYY= 0.0000 XXY= -0.0019 XXZ= -1.1530 XZZ= 0.0000 YZZ= -0.0004 YYZ= -3.9104 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.0285 YYYY= -353.8748 ZZZZ= -53.1523 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0482 ZZZX= 0.0000 ZZZY= 0.0545 XXYY= -71.4663 XXZZ= -15.3512 YYZZ= -70.2620 XXYZ= 0.0192 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.140511748056D+02 E-N=-2.503904094815D+03 KE= 9.561654603069D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.74751 420.17358 149.92838 140.15482 2 Cl(35) 0.09518 20.86575 7.44542 6.96006 3 Cl(35) 0.09517 20.86483 7.44509 6.95976 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.906751 -0.970239 0.063488 2 Atom 0.113009 -0.572227 0.459218 3 Atom 0.113791 -0.572350 0.458559 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000480 2 Atom 0.000000 0.000000 -0.580189 3 Atom 0.000000 0.000000 0.580190 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9702 -130.197 -46.457 -43.429 0.0000 1.0000 -0.0005 1 C(13) Bbb 0.0635 8.519 3.040 2.842 0.0000 0.0005 1.0000 Bcc 0.9068 121.677 43.417 40.587 1.0000 0.0000 0.0000 Baa -0.8328 -43.585 -15.552 -14.538 0.0000 0.9122 0.4097 2 Cl(35) Bbb 0.1130 5.915 2.110 1.973 1.0000 0.0000 0.0000 Bcc 0.7198 37.671 13.442 12.566 0.0000 -0.4097 0.9122 Baa -0.8330 -43.596 -15.556 -14.542 0.0000 0.9122 -0.4098 3 Cl(35) Bbb 0.1138 5.956 2.125 1.987 1.0000 0.0000 0.0000 Bcc 0.7192 37.641 13.431 12.556 0.0000 0.4098 0.9122 --------------------------------------------------------------------------------- ******************************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) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 2 C 1 S Val( 2S) 1.27121 3 C 1 S Ryd( 3S) 0.00552 4 C 1 S Ryd( 4S) 0.00004 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 1.17198 7 C 1 px Ryd( 3p) 0.00114 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.79355 11 C 1 py Ryd( 3p) 0.01242 12 C 1 py Ryd( 4p) 0.00014 13 C 1 py Ryd( 5p) 0.00010 14 C 1 pz Val( 2p) 0.87039 15 C 1 pz Ryd( 3p) 0.00275 16 C 1 pz Ryd( 4p) 0.00019 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00190 19 C 1 dxz Ryd( 3d) 0.00122 20 C 1 dyz Ryd( 3d) 0.00333 21 C 1 dx2y2 Ryd( 3d) 0.00246 22 C 1 dz2 Ryd( 3d) 0.00208 23 Cl 2 S Cor( 1S) 2.00000 24 Cl 2 S Cor( 2S) 1.99957 25 Cl 2 S Val( 3S) 1.84375 26 Cl 2 S Ryd( 4S) 0.00576 27 Cl 2 S Ryd( 5S) 0.00055 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.99999 31 Cl 2 px Val( 3p) 1.90185 32 Cl 2 px Ryd( 4p) 0.00523 33 Cl 2 px Ryd( 5p) 0.00010 34 Cl 2 px Ryd( 6p) 0.00002 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 1.99991 37 Cl 2 py Val( 3p) 1.40209 38 Cl 2 py Ryd( 4p) 0.00488 39 Cl 2 py Ryd( 5p) 0.00020 40 Cl 2 py Ryd( 6p) 0.00004 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 1.99995 43 Cl 2 pz Val( 3p) 1.74982 44 Cl 2 pz Ryd( 4p) 0.00286 45 Cl 2 pz Ryd( 5p) 0.00015 46 Cl 2 pz Ryd( 6p) 0.00002 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00378 49 Cl 2 dxz Ryd( 3d) 0.00094 50 Cl 2 dyz Ryd( 3d) 0.00400 51 Cl 2 dx2y2 Ryd( 3d) 0.00335 52 Cl 2 dz2 Ryd( 3d) 0.00127 53 Cl 3 S Cor( 1S) 2.00000 54 Cl 3 S Cor( 2S) 1.99957 55 Cl 3 S Val( 3S) 1.84359 56 Cl 3 S Ryd( 4S) 0.00576 57 Cl 3 S Ryd( 5S) 0.00055 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.99999 61 Cl 3 px Val( 3p) 1.90173 62 Cl 3 px Ryd( 4p) 0.00525 63 Cl 3 px Ryd( 5p) 0.00010 64 Cl 3 px Ryd( 6p) 0.00002 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 1.99991 67 Cl 3 py Val( 3p) 1.40187 68 Cl 3 py Ryd( 4p) 0.00488 69 Cl 3 py Ryd( 5p) 0.00020 70 Cl 3 py Ryd( 6p) 0.00004 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 1.99995 73 Cl 3 pz Val( 3p) 1.74999 74 Cl 3 pz Ryd( 4p) 0.00287 75 Cl 3 pz Ryd( 5p) 0.00015 76 Cl 3 pz Ryd( 6p) 0.00002 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00379 79 Cl 3 dxz Ryd( 3d) 0.00094 80 Cl 3 dyz Ryd( 3d) 0.00400 81 Cl 3 dx2y2 Ryd( 3d) 0.00335 82 Cl 3 dz2 Ryd( 3d) 0.00127 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.14012 1.99962 4.10713 0.03337 6.14012 Cl 2 0.06992 9.99942 6.89751 0.03315 16.93008 Cl 3 0.07021 9.99942 6.89718 0.03319 16.92979 ======================================================================= * Total * 0.00000 21.99846 17.90183 0.09971 40.00000 Natural Population -------------------------------------------------------- Core 21.99846 ( 99.9930% of 22) Valence 17.90183 ( 99.4546% of 18) Natural Minimal Basis 39.90029 ( 99.7507% of 40) Natural Rydberg Basis 0.09971 ( 0.2493% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.27)2p( 2.84)3S( 0.01)3p( 0.02)3d( 0.01) Cl 2 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 1.84)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99988 2 C 1 S Val( 2S) 0.76903 3 C 1 S Ryd( 3S) 0.00488 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.98326 7 C 1 px Ryd( 3p) 0.00101 8 C 1 px Ryd( 4p) 0.00003 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39677 11 C 1 py Ryd( 3p) 0.00621 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.66529 15 C 1 pz Ryd( 3p) 0.00158 16 C 1 pz Ryd( 4p) 0.00011 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00068 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00144 22 C 1 dz2 Ryd( 3d) 0.00105 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99981 25 Cl 2 S Val( 3S) 0.92219 26 Cl 2 S Ryd( 4S) 0.00452 27 Cl 2 S Ryd( 5S) 0.00035 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.99800 32 Cl 2 px Ryd( 4p) 0.00503 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00001 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99996 37 Cl 2 py Val( 3p) 0.70570 38 Cl 2 py Ryd( 4p) 0.00260 39 Cl 2 py Ryd( 5p) 0.00015 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99999 43 Cl 2 pz Val( 3p) 0.93379 44 Cl 2 pz Ryd( 4p) 0.00218 45 Cl 2 pz Ryd( 5p) 0.00012 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00311 49 Cl 2 dxz Ryd( 3d) 0.00081 50 Cl 2 dyz Ryd( 3d) 0.00216 51 Cl 2 dx2y2 Ryd( 3d) 0.00171 52 Cl 2 dz2 Ryd( 3d) 0.00077 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99981 55 Cl 3 S Val( 3S) 0.92211 56 Cl 3 S Ryd( 4S) 0.00453 57 Cl 3 S Ryd( 5S) 0.00036 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.99800 62 Cl 3 px Ryd( 4p) 0.00504 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00001 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99996 67 Cl 3 py Val( 3p) 0.70558 68 Cl 3 py Ryd( 4p) 0.00261 69 Cl 3 py Ryd( 5p) 0.00015 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99999 73 Cl 3 pz Val( 3p) 0.93387 74 Cl 3 pz Ryd( 4p) 0.00218 75 Cl 3 pz Ryd( 5p) 0.00012 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00312 79 Cl 3 dxz Ryd( 3d) 0.00081 80 Cl 3 dyz Ryd( 3d) 0.00216 81 Cl 3 dx2y2 Ryd( 3d) 0.00171 82 Cl 3 dz2 Ryd( 3d) 0.00077 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.83401 0.99988 2.81435 0.01978 3.83401 Cl 2 -0.08304 4.99975 3.55968 0.02361 8.58304 Cl 3 -0.08295 4.99974 3.55956 0.02364 8.58295 ======================================================================= * Total * -1.00000 10.99937 9.93360 0.06703 21.00000 Natural Population -------------------------------------------------------- Core 10.99937 ( 99.9942% of 11) Valence 9.93360 ( 99.3360% of 10) Natural Minimal Basis 20.93297 ( 99.6808% of 21) Natural Rydberg Basis 0.06703 ( 0.3192% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.77)2p( 2.05)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 0.92)3p( 2.64)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91522 0.08478 11 2 0 8 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99936 ( 99.994% of 11) Valence Lewis 9.91586 ( 99.159% of 10) ================== ============================ Total Lewis 20.91522 ( 99.596% of 21) ----------------------------------------------------- Valence non-Lewis 0.04676 ( 0.223% of 21) Rydberg non-Lewis 0.03802 ( 0.181% of 21) ================== ============================ Total non-Lewis 0.08478 ( 0.404% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99810) BD ( 1) C 1 -Cl 2 ( 41.12%) 0.6413* C 1 s( 20.57%)p 3.85( 79.13%)d 0.01( 0.30%) 0.0000 0.4514 -0.0444 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7029 -0.0627 -0.0023 -0.0008 -0.5415 0.0061 0.0055 -0.0004 0.0000 0.0000 -0.0418 -0.0346 0.0044 ( 58.88%) 0.7673*Cl 2 s( 18.65%)p 4.34( 80.90%)d 0.02( 0.45%) 0.0000 0.0000 0.4277 -0.0599 0.0075 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8325 0.0565 0.0100 -0.0007 0.0000 0.0000 0.3352 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0369 -0.0514 -0.0219 2. (0.99810) BD ( 1) C 1 -Cl 3 ( 41.13%) 0.6413* C 1 s( 20.59%)p 3.84( 79.11%)d 0.01( 0.30%) 0.0000 -0.4516 0.0444 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.7032 -0.0628 -0.0023 -0.0008 0.5409 -0.0062 -0.0055 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 58.87%) 0.7673*Cl 3 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 -0.4279 0.0600 -0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3347 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0515 0.0220 3. (0.99988) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99981) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) 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 7. (0.99996) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99980) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) 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 12. (0.99996) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99131) LP ( 1) C 1 s( 59.20%)p 0.69( 40.78%)d 0.00( 0.02%) 0.0001 0.7682 0.0427 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.6376 0.0332 0.0072 0.0041 0.0000 0.0000 0.0000 0.0015 -0.0150 15. (0.98471) LP ( 2) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0319 0.0041 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0000 0.0000 0.0000 16. (0.99908) LP ( 1)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0317 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0023 0.0000 0.0000 0.0000 17. (0.99824) LP ( 2)Cl 2 s( 72.49%)p 0.38( 27.50%)d 0.00( 0.01%) 0.0000 -0.0002 0.8512 0.0208 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2479 -0.0170 0.0010 0.0017 0.0002 -0.0001 -0.4618 -0.0013 -0.0005 -0.0002 -0.0001 0.0000 0.0000 0.0101 0.0058 0.0004 18. (0.97453) LP ( 3)Cl 2 s( 9.21%)p 9.85( 90.76%)d 0.00( 0.03%) 0.0000 -0.0004 0.3033 -0.0106 -0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.4861 0.0072 0.0051 0.0005 0.0002 -0.0002 0.8191 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 -0.0092 0.0089 0.0127 19. (0.99908) LP ( 1)Cl 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0318 0.0020 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0023 0.0000 0.0000 0.0000 20. (0.99824) LP ( 2)Cl 3 s( 72.49%)p 0.38( 27.50%)d 0.00( 0.01%) 0.0000 -0.0002 0.8511 0.0209 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.2484 0.0170 -0.0010 -0.0017 -0.0002 -0.0001 -0.4615 -0.0013 -0.0005 -0.0002 -0.0001 0.0000 0.0000 -0.0101 0.0059 0.0004 21. (0.97447) LP ( 3)Cl 3 s( 9.20%)p 9.87( 90.77%)d 0.00( 0.03%) 0.0000 -0.0004 0.3030 -0.0106 -0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.4856 -0.0072 -0.0051 -0.0005 -0.0002 -0.0002 0.8194 0.0184 -0.0013 -0.0012 -0.0001 0.0000 0.0000 0.0092 0.0089 0.0127 22. (0.00429) RY*( 1) C 1 s( 0.00%)p 1.00( 94.71%)d 0.06( 5.29%) 0.0000 0.0001 0.0007 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0996 -0.9653 0.0526 0.0513 -0.0001 -0.0002 0.0001 0.0000 0.0000 0.0000 -0.2301 0.0003 0.0003 23. (0.00319) RY*( 2) C 1 s( 54.07%)p 0.14( 7.80%)d 0.71( 38.13%) 0.0000 0.0283 0.7347 0.0085 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0001 0.0000 -0.0616 -0.2533 0.0894 0.0448 0.0000 0.0000 0.0008 0.4158 0.4566 24. (0.00095) RY*( 3) 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 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 25. (0.00047) RY*( 4) C 1 s( 0.00%)p 1.00( 20.12%)d 3.97( 79.88%) 0.0000 0.0001 0.0022 -0.0008 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0349 0.2125 -0.3106 0.2414 0.0000 -0.0066 0.0007 -0.0005 0.0000 0.0000 -0.8938 -0.0027 -0.0034 26. (0.00045) RY*( 5) C 1 s( 7.02%)p 8.13( 57.08%)d 5.11( 35.90%) 0.0000 0.0104 0.2399 -0.1057 -0.0373 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0017 0.0027 -0.0023 -0.0002 -0.7515 0.0466 -0.0619 0.0000 0.0000 0.0073 -0.3525 -0.4845 27. (0.00027) RY*( 6) C 1 s( 0.00%)p 1.00( 8.73%)d10.46( 91.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 0.1858 0.2134 0.0838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9554 0.0000 0.0000 0.0000 28. (0.00003) RY*( 7) C 1 s( 65.56%)p 0.16( 10.26%)d 0.37( 24.17%) 29. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 85.53%)d 0.17( 14.47%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 95.59%)d 0.05( 4.41%) 32. (0.00000) RY*(11) C 1 s( 1.95%)p49.80( 97.19%)d 0.44( 0.86%) 33. (0.00000) RY*(12) C 1 s( 2.19%)p44.43( 97.49%)d 0.14( 0.31%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 35. (0.00000) RY*(14) C 1 s( 99.71%)p 0.00( 0.04%)d 0.00( 0.26%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 96.38%)d 0.04( 3.62%) 37. (0.00000) RY*(16) C 1 s( 59.25%)p 0.30( 18.00%)d 0.38( 22.75%) 38. (0.00000) RY*(17) C 1 s( 9.87%)p 1.29( 12.77%)d 7.83( 77.36%) 39. (0.00790) RY*( 1)Cl 2 s( 0.00%)p 1.00( 51.24%)d 0.95( 48.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7138 -0.0359 0.0361 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6213 -0.3188 0.0000 0.0000 0.0000 40. (0.00525) RY*( 2)Cl 2 s( 37.41%)p 0.95( 35.44%)d 0.73( 27.16%) 0.0000 0.0000 0.0040 0.5903 0.1598 0.0039 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 -0.0883 -0.0935 0.0135 -0.0128 0.0000 0.0209 -0.5661 0.1279 0.0073 -0.0014 0.0000 0.0000 -0.4598 0.0044 0.2453 41. (0.00084) RY*( 3)Cl 2 s( 21.54%)p 2.88( 62.02%)d 0.76( 16.44%) 0.0000 0.0000 -0.0152 0.0677 0.4588 -0.0029 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0605 0.7773 -0.0771 -0.0604 -0.0113 0.0000 -0.0271 0.0090 -0.0319 -0.0216 0.0172 0.0000 0.0000 -0.0226 -0.3519 -0.2002 42. (0.00008) RY*( 4)Cl 2 s( 9.36%)p 6.51( 60.89%)d 3.18( 29.76%) 43. (0.00005) RY*( 5)Cl 2 s( 0.00%)p 1.00( 86.62%)d 0.15( 13.38%) 44. (0.00001) RY*( 6)Cl 2 s( 23.80%)p 1.15( 27.40%)d 2.05( 48.80%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 47. (0.00000) RY*( 9)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 48. (0.00000) RY*(10)Cl 2 s( 3.01%)p30.99( 93.39%)d 1.19( 3.60%) 49. (0.00000) RY*(11)Cl 2 s( 4.08%)p22.67( 92.45%)d 0.85( 3.48%) 50. (0.00000) RY*(12)Cl 2 s( 0.11%)p99.99( 99.73%)d 1.39( 0.15%) 51. (0.00001) RY*(13)Cl 2 s( 31.53%)p 2.07( 65.24%)d 0.10( 3.23%) 52. (0.00000) RY*(14)Cl 2 s( 19.26%)p 3.23( 62.18%)d 0.96( 18.56%) 53. (0.00000) RY*(15)Cl 2 s( 0.78%)p99.99( 98.70%)d 0.66( 0.52%) 54. (0.00000) RY*(16)Cl 2 s( 0.08%)p99.99( 99.87%)d 0.63( 0.05%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 44.66%)d 1.24( 55.34%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 18.66%)d 4.36( 81.34%) 57. (0.00000) RY*(19)Cl 2 s( 98.48%)p 0.01( 1.25%)d 0.00( 0.26%) 58. (0.00000) RY*(20)Cl 2 s( 38.46%)p 0.01( 0.41%)d 1.59( 61.14%) 59. (0.00000) RY*(21)Cl 2 s( 11.75%)p 0.16( 1.88%)d 7.35( 86.37%) 60. (0.00792) RY*( 1)Cl 3 s( 0.00%)p 1.00( 51.25%)d 0.95( 48.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.7138 -0.0358 0.0362 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6214 -0.3184 0.0000 0.0000 0.0000 61. (0.00526) RY*( 2)Cl 3 s( 37.37%)p 0.95( 35.47%)d 0.73( 27.16%) 0.0000 0.0000 0.0041 0.5900 0.1597 0.0039 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.0884 0.0935 -0.0134 0.0128 0.0000 0.0209 -0.5663 0.1278 0.0074 -0.0014 0.0000 0.0000 0.4600 0.0045 0.2451 62. (0.00084) RY*( 3)Cl 3 s( 21.55%)p 2.88( 62.03%)d 0.76( 16.42%) 0.0000 0.0000 -0.0152 0.0684 0.4589 -0.0029 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0605 -0.7774 0.0772 0.0603 0.0113 0.0000 -0.0270 0.0096 -0.0317 -0.0217 0.0172 0.0000 0.0000 0.0224 -0.3517 -0.2000 63. (0.00008) RY*( 4)Cl 3 s( 9.36%)p 6.50( 60.84%)d 3.18( 29.79%) 64. (0.00005) RY*( 5)Cl 3 s( 0.00%)p 1.00( 86.62%)d 0.15( 13.38%) 65. (0.00001) RY*( 6)Cl 3 s( 23.85%)p 1.15( 27.40%)d 2.04( 48.75%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 68. (0.00000) RY*( 9)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 69. (0.00000) RY*(10)Cl 3 s( 3.02%)p30.95( 93.38%)d 1.19( 3.60%) 70. (0.00000) RY*(11)Cl 3 s( 4.07%)p22.72( 92.46%)d 0.85( 3.47%) 71. (0.00000) RY*(12)Cl 3 s( 0.11%)p99.99( 99.73%)d 1.39( 0.16%) 72. (0.00001) RY*(13)Cl 3 s( 31.50%)p 2.07( 65.26%)d 0.10( 3.24%) 73. (0.00000) RY*(14)Cl 3 s( 19.28%)p 3.22( 62.15%)d 0.96( 18.57%) 74. (0.00000) RY*(15)Cl 3 s( 0.78%)p99.99( 98.70%)d 0.66( 0.51%) 75. (0.00000) RY*(16)Cl 3 s( 0.08%)p99.99( 99.87%)d 0.62( 0.05%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 44.67%)d 1.24( 55.33%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 18.66%)d 4.36( 81.34%) 78. (0.00000) RY*(19)Cl 3 s( 98.48%)p 0.01( 1.26%)d 0.00( 0.26%) 79. (0.00000) RY*(20)Cl 3 s( 38.46%)p 0.01( 0.41%)d 1.59( 61.13%) 80. (0.00000) RY*(21)Cl 3 s( 11.74%)p 0.16( 1.88%)d 7.36( 86.38%) 81. (0.02340) BD*( 1) C 1 -Cl 2 ( 58.88%) 0.7673* C 1 s( 20.57%)p 3.85( 79.13%)d 0.01( 0.30%) 0.0000 0.4514 -0.0444 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7029 -0.0627 -0.0023 -0.0008 -0.5415 0.0061 0.0055 -0.0004 0.0000 0.0000 -0.0418 -0.0346 0.0044 ( 41.12%) -0.6413*Cl 2 s( 18.65%)p 4.34( 80.90%)d 0.02( 0.45%) 0.0000 0.0000 0.4277 -0.0599 0.0075 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8325 0.0565 0.0100 -0.0007 0.0000 0.0000 0.3352 -0.0153 -0.0062 0.0003 0.0000 0.0000 0.0000 -0.0369 -0.0514 -0.0219 82. (0.02335) BD*( 1) C 1 -Cl 3 ( 58.87%) 0.7673* C 1 s( 20.59%)p 3.84( 79.11%)d 0.01( 0.30%) 0.0000 -0.4516 0.0444 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.7032 -0.0628 -0.0023 -0.0008 0.5409 -0.0062 -0.0055 0.0004 0.0000 0.0000 -0.0418 0.0346 -0.0043 ( 41.13%) -0.6413*Cl 3 s( 18.67%)p 4.33( 80.88%)d 0.02( 0.45%) 0.0000 0.0000 -0.4279 0.0600 -0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8326 0.0565 0.0100 -0.0007 0.0000 0.0000 -0.3347 0.0153 0.0062 -0.0003 0.0000 0.0000 0.0000 -0.0368 0.0515 0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 129.8 90.0 13.7 67.7 270.0 3.8 2. BD ( 1) C 1 -Cl 3 116.0 270.0 129.7 270.0 13.7 67.8 90.0 3.8 14. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) C 1 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 1)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 153.2 90.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 30.9 90.0 -- -- -- -- 19. LP ( 1)Cl 3 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 153.2 270.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 30.9 270.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99810 2. BD ( 1) C 1 -Cl 3 0.99810 3. CR ( 1) C 1 0.99988 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99981 6. CR ( 3)Cl 2 1.00000 7. CR ( 4)Cl 2 0.99996 8. CR ( 5)Cl 2 0.99999 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99980 11. CR ( 3)Cl 3 1.00000 12. CR ( 4)Cl 3 0.99996 13. CR ( 5)Cl 3 0.99999 14. LP ( 1) C 1 0.99131 15. LP ( 2) C 1 0.98471 16. LP ( 1)Cl 2 0.99908 17. LP ( 2)Cl 2 0.99824 18. LP ( 3)Cl 2 0.97453 19. LP ( 1)Cl 3 0.99908 20. LP ( 2)Cl 3 0.99824 21. LP ( 3)Cl 3 0.97447 22. RY*( 1) C 1 0.00429 23. RY*( 2) C 1 0.00319 24. RY*( 3) C 1 0.00095 25. RY*( 4) C 1 0.00047 26. RY*( 5) C 1 0.00045 27. RY*( 6) C 1 0.00027 28. RY*( 7) C 1 0.00003 29. RY*( 8) C 1 0.00002 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00790 40. RY*( 2)Cl 2 0.00525 41. RY*( 3)Cl 2 0.00084 42. RY*( 4)Cl 2 0.00008 43. RY*( 5)Cl 2 0.00005 44. RY*( 6)Cl 2 0.00001 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00792 61. RY*( 2)Cl 3 0.00526 62. RY*( 3)Cl 3 0.00084 63. RY*( 4)Cl 3 0.00008 64. RY*( 5)Cl 3 0.00005 65. RY*( 6)Cl 3 0.00001 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.02340 82. BD*( 1) C 1 -Cl 3 0.02335 ------------------------------- Total Lewis 20.91522 ( 99.5963%) Valence non-Lewis 0.04676 ( 0.2226%) Rydberg non-Lewis 0.03802 ( 0.1810%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99974 2 C 1 S Val( 2S) 0.50218 3 C 1 S Ryd( 3S) 0.00064 4 C 1 S Ryd( 4S) 0.00002 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.18872 7 C 1 px Ryd( 3p) 0.00013 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.39677 11 C 1 py Ryd( 3p) 0.00621 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00005 14 C 1 pz Val( 2p) 0.20510 15 C 1 pz Ryd( 3p) 0.00118 16 C 1 pz Ryd( 4p) 0.00007 17 C 1 pz Ryd( 5p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00095 19 C 1 dxz Ryd( 3d) 0.00054 20 C 1 dyz Ryd( 3d) 0.00166 21 C 1 dx2y2 Ryd( 3d) 0.00102 22 C 1 dz2 Ryd( 3d) 0.00104 23 Cl 2 S Cor( 1S) 1.00000 24 Cl 2 S Cor( 2S) 0.99976 25 Cl 2 S Val( 3S) 0.92156 26 Cl 2 S Ryd( 4S) 0.00123 27 Cl 2 S Ryd( 5S) 0.00020 28 Cl 2 S Ryd( 6S) 0.00000 29 Cl 2 S Ryd( 7S) 0.00000 30 Cl 2 px Cor( 2p) 1.00000 31 Cl 2 px Val( 3p) 0.90384 32 Cl 2 px Ryd( 4p) 0.00020 33 Cl 2 px Ryd( 5p) 0.00005 34 Cl 2 px Ryd( 6p) 0.00000 35 Cl 2 px Ryd( 7p) 0.00000 36 Cl 2 py Cor( 2p) 0.99995 37 Cl 2 py Val( 3p) 0.69640 38 Cl 2 py Ryd( 4p) 0.00227 39 Cl 2 py Ryd( 5p) 0.00006 40 Cl 2 py Ryd( 6p) 0.00002 41 Cl 2 py Ryd( 7p) 0.00000 42 Cl 2 pz Cor( 2p) 0.99997 43 Cl 2 pz Val( 3p) 0.81603 44 Cl 2 pz Ryd( 4p) 0.00069 45 Cl 2 pz Ryd( 5p) 0.00003 46 Cl 2 pz Ryd( 6p) 0.00001 47 Cl 2 pz Ryd( 7p) 0.00000 48 Cl 2 dxy Ryd( 3d) 0.00067 49 Cl 2 dxz Ryd( 3d) 0.00012 50 Cl 2 dyz Ryd( 3d) 0.00184 51 Cl 2 dx2y2 Ryd( 3d) 0.00164 52 Cl 2 dz2 Ryd( 3d) 0.00050 53 Cl 3 S Cor( 1S) 1.00000 54 Cl 3 S Cor( 2S) 0.99976 55 Cl 3 S Val( 3S) 0.92148 56 Cl 3 S Ryd( 4S) 0.00123 57 Cl 3 S Ryd( 5S) 0.00020 58 Cl 3 S Ryd( 6S) 0.00000 59 Cl 3 S Ryd( 7S) 0.00000 60 Cl 3 px Cor( 2p) 1.00000 61 Cl 3 px Val( 3p) 0.90372 62 Cl 3 px Ryd( 4p) 0.00020 63 Cl 3 px Ryd( 5p) 0.00005 64 Cl 3 px Ryd( 6p) 0.00000 65 Cl 3 px Ryd( 7p) 0.00000 66 Cl 3 py Cor( 2p) 0.99995 67 Cl 3 py Val( 3p) 0.69628 68 Cl 3 py Ryd( 4p) 0.00228 69 Cl 3 py Ryd( 5p) 0.00006 70 Cl 3 py Ryd( 6p) 0.00002 71 Cl 3 py Ryd( 7p) 0.00000 72 Cl 3 pz Cor( 2p) 0.99997 73 Cl 3 pz Val( 3p) 0.81613 74 Cl 3 pz Ryd( 4p) 0.00069 75 Cl 3 pz Ryd( 5p) 0.00003 76 Cl 3 pz Ryd( 6p) 0.00001 77 Cl 3 pz Ryd( 7p) 0.00000 78 Cl 3 dxy Ryd( 3d) 0.00067 79 Cl 3 dxz Ryd( 3d) 0.00012 80 Cl 3 dyz Ryd( 3d) 0.00184 81 Cl 3 dx2y2 Ryd( 3d) 0.00164 82 Cl 3 dz2 Ryd( 3d) 0.00050 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.69389 0.99974 1.29278 0.01360 2.30611 Cl 2 0.15295 4.99968 3.33783 0.00954 8.34705 Cl 3 0.15316 4.99968 3.33762 0.00955 8.34684 ======================================================================= * Total * 1.00000 10.99910 7.96822 0.03268 19.00000 Natural Population -------------------------------------------------------- Core 10.99910 ( 99.9918% of 11) Valence 7.96822 ( 99.6028% of 8) Natural Minimal Basis 18.96732 ( 99.8280% of 19) Natural Rydberg Basis 0.03268 ( 0.1720% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.50)2p( 0.79)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 0.92)3p( 2.42) Cl 3 [core]3S( 0.92)3p( 2.42) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 18.59567 0.40433 11 2 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.99909 ( 99.992% of 11) Valence Lewis 7.59658 ( 94.957% of 8) ================== ============================ Total Lewis 18.59567 ( 97.872% of 19) ----------------------------------------------------- Valence non-Lewis 0.39541 ( 2.081% of 19) Rydberg non-Lewis 0.00892 ( 0.047% of 19) ================== ============================ Total non-Lewis 0.40433 ( 2.128% of 19) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99539) BD ( 1) C 1 -Cl 2 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6869 -0.0221 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7034 -0.0605 -0.0015 -0.0017 -0.1621 0.0205 0.0069 0.0011 0.0000 0.0000 -0.0384 -0.0298 -0.0059 ( 54.06%) 0.7352*Cl 2 s( 15.22%)p 5.53( 84.22%)d 0.04( 0.55%) 0.0000 0.0000 0.3874 -0.0447 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7731 0.0584 0.0072 -0.0001 -0.0003 0.0000 0.4903 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 -0.0527 -0.0507 -0.0131 2. (0.99539) BD ( 1) C 1 -Cl 3 ( 45.94%) 0.6778* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7035 0.0605 0.0015 0.0017 -0.1618 0.0205 0.0069 0.0011 0.0000 0.0000 0.0383 -0.0298 -0.0059 ( 54.06%) 0.7352*Cl 3 s( 15.24%)p 5.52( 84.21%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7732 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4898 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0527 -0.0508 -0.0132 3. (0.99974) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (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 5. (0.99976) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99995) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99997) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (0.99976) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.18939) LP*( 1) C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0257 -0.0032 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0534 0.0000 0.0000 0.0000 15. (0.18450) LP*( 2) C 1 s( 5.10%)p18.49( 94.35%)d 0.11( 0.55%) 0.0000 0.2254 -0.0144 -0.0018 0.0016 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.9701 0.0474 -0.0092 -0.0021 0.0000 0.0000 -0.0001 -0.0196 -0.0714 16. (0.99230) LP ( 1)Cl 2 s( 81.78%)p 0.22( 18.20%)d 0.00( 0.01%) 0.0000 -0.0005 0.9043 0.0115 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.4245 -0.0110 0.0035 0.0017 0.0003 -0.0002 -0.0408 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 0.0053 0.0083 0.0051 17. (0.90604) LP ( 2)Cl 2 s( 3.15%)p30.67( 96.77%)d 0.02( 0.07%) 0.0000 -0.0005 0.1776 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.4615 -0.0041 -0.0006 0.0002 0.0002 -0.0005 -0.8687 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 0.0144 -0.0134 -0.0187 18. (0.90467) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9995 0.0114 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0254 0.0115 0.0000 0.0000 0.0000 19. (0.99230) LP ( 1)Cl 3 s( 81.77%)p 0.22( 18.22%)d 0.00( 0.01%) 0.0000 -0.0005 0.9042 0.0116 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.4246 0.0110 -0.0035 -0.0017 -0.0003 -0.0002 -0.0408 0.0080 -0.0014 -0.0007 -0.0001 0.0000 0.0000 -0.0053 0.0084 0.0051 20. (0.90593) LP ( 2)Cl 3 s( 3.15%)p30.72( 96.78%)d 0.02( 0.07%) 0.0000 -0.0005 0.1775 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.4611 0.0041 0.0006 -0.0002 -0.0002 -0.0005 -0.8690 -0.0092 -0.0022 0.0009 0.0000 0.0000 0.0000 -0.0144 -0.0134 -0.0187 21. (0.90455) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9995 0.0114 0.0027 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.0115 0.0000 0.0000 0.0000 22. (0.00425) RY*( 1) C 1 s( 0.00%)p 1.00( 94.98%)d 0.05( 5.02%) 0.0000 0.0001 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0952 -0.9671 0.0548 0.0495 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 -0.2241 0.0001 0.0001 23. (0.00095) RY*( 2) 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 0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 24. (0.00047) RY*( 3) C 1 s( 16.05%)p 3.93( 63.04%)d 1.30( 20.91%) 0.0000 0.0226 0.3829 -0.1095 -0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 -0.0003 0.0063 -0.7895 0.0649 -0.0532 0.0000 0.0000 -0.0001 -0.2534 -0.3806 25. (0.00046) RY*( 4) C 1 s( 0.00%)p 1.00( 19.74%)d 4.07( 80.26%) 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0312 -0.2055 0.3097 -0.2413 0.0000 0.0003 -0.0002 0.0000 0.0000 0.0000 0.8959 0.0000 -0.0004 26. (0.00005) RY*( 5) C 1 s( 28.11%)p 0.26( 7.39%)d 2.29( 64.50%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 85.58%)d 0.17( 14.42%) 28. (0.00000) RY*( 7) C 1 s( 99.64%)p 0.00( 0.05%)d 0.00( 0.31%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 9) C 1 s( 83.61%)p 0.20( 16.34%)d 0.00( 0.06%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 32. (0.00000) RY*(11) C 1 s( 3.62%)p26.25( 95.02%)d 0.38( 1.36%) 33. (0.00000) RY*(12) C 1 s( 0.33%)p99.99( 99.52%)d 0.44( 0.15%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*(16) C 1 s( 28.61%)p 0.15( 4.16%)d 2.35( 67.23%) 38. (0.00000) RY*(17) C 1 s( 40.45%)p 0.37( 14.80%)d 1.11( 44.76%) 39. (0.00099) RY*( 1)Cl 2 s( 16.05%)p 3.88( 62.22%)d 1.35( 21.73%) 0.0000 0.0000 -0.0135 -0.1807 0.3572 -0.0060 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0560 0.7412 -0.0298 -0.0652 -0.0059 0.0000 -0.0234 0.2365 -0.0862 -0.0198 0.0159 0.0000 0.0000 0.1777 -0.3234 -0.2849 40. (0.00022) RY*( 2)Cl 2 s( 0.00%)p 1.00( 60.58%)d 0.65( 39.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6291 -0.4480 -0.0920 0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6154 -0.1241 0.0000 0.0000 0.0000 41. (0.00011) RY*( 3)Cl 2 s( 8.81%)p 4.78( 42.08%)d 5.57( 49.11%) 0.0000 0.0000 -0.0078 0.2628 -0.0852 0.1083 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.3412 -0.2179 0.2871 0.0370 0.0000 -0.0317 0.1363 0.3368 -0.1973 0.0277 0.0000 0.0000 -0.6837 0.0195 0.1527 42. (0.00001) RY*( 4)Cl 2 s( 14.33%)p 2.75( 39.45%)d 3.23( 46.22%) 43. (0.00000) RY*( 5)Cl 2 s( 78.73%)p 0.23( 18.23%)d 0.04( 3.04%) 44. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 47. (0.00000) RY*( 9)Cl 2 s( 62.91%)p 0.52( 32.71%)d 0.07( 4.39%) 48. (0.00000) RY*(10)Cl 2 s( 7.68%)p11.74( 90.20%)d 0.28( 2.12%) 49. (0.00000) RY*(11)Cl 2 s( 7.54%)p12.12( 91.35%)d 0.15( 1.11%) 50. (0.00000) RY*(12)Cl 2 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 51. (0.00001) RY*(13)Cl 2 s( 0.65%)p99.99( 97.32%)d 3.15( 2.04%) 52. (0.00000) RY*(14)Cl 2 s( 97.62%)p 0.02( 2.08%)d 0.00( 0.30%) 53. (0.00000) RY*(15)Cl 2 s( 2.33%)p41.74( 97.23%)d 0.19( 0.44%) 54. (0.00000) RY*(16)Cl 2 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 55. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 38.90%)d 1.57( 61.10%) 56. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 57. (0.00000) RY*(19)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 58. (0.00000) RY*(20)Cl 2 s( 2.45%)p 3.44( 8.45%)d36.31( 89.10%) 59. (0.00000) RY*(21)Cl 2 s( 0.66%)p30.14( 19.81%)d99.99( 79.54%) 60. (0.00099) RY*( 1)Cl 3 s( 16.02%)p 3.89( 62.25%)d 1.36( 21.73%) 0.0000 0.0000 -0.0135 -0.1802 0.3571 -0.0060 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0560 -0.7411 0.0299 0.0651 0.0059 0.0000 -0.0234 0.2374 -0.0861 -0.0199 0.0160 0.0000 0.0000 -0.1782 -0.3232 -0.2847 61. (0.00022) RY*( 2)Cl 3 s( 0.00%)p 1.00( 60.57%)d 0.65( 39.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.6291 -0.4478 -0.0922 0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6156 -0.1237 0.0000 0.0000 0.0000 62. (0.00011) RY*( 3)Cl 3 s( 8.81%)p 4.77( 42.04%)d 5.58( 49.15%) 0.0000 0.0000 -0.0078 0.2627 -0.0850 0.1084 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.3409 0.2182 -0.2869 -0.0370 0.0000 -0.0318 0.1359 0.3369 -0.1968 0.0277 0.0000 0.0000 0.6841 0.0194 0.1522 63. (0.00001) RY*( 4)Cl 3 s( 14.36%)p 2.75( 39.47%)d 3.21( 46.16%) 64. (0.00000) RY*( 5)Cl 3 s( 78.63%)p 0.23( 18.33%)d 0.04( 3.04%) 65. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 66. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 67. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 68. (0.00000) RY*( 9)Cl 3 s( 62.97%)p 0.52( 32.68%)d 0.07( 4.35%) 69. (0.00000) RY*(10)Cl 3 s( 7.71%)p11.69( 90.17%)d 0.27( 2.12%) 70. (0.00000) RY*(11)Cl 3 s( 7.53%)p12.13( 91.37%)d 0.15( 1.10%) 71. (0.00000) RY*(12)Cl 3 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 72. (0.00001) RY*(13)Cl 3 s( 0.65%)p99.99( 97.31%)d 3.14( 2.04%) 73. (0.00000) RY*(14)Cl 3 s( 97.61%)p 0.02( 2.09%)d 0.00( 0.30%) 74. (0.00000) RY*(15)Cl 3 s( 2.32%)p41.84( 97.24%)d 0.19( 0.44%) 75. (0.00000) RY*(16)Cl 3 s( 0.09%)p99.99( 99.80%)d 1.18( 0.11%) 76. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 38.92%)d 1.57( 61.08%) 77. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 78. (0.00000) RY*(19)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 79. (0.00000) RY*(20)Cl 3 s( 2.44%)p 3.45( 8.44%)d36.45( 89.11%) 80. (0.00000) RY*(21)Cl 3 s( 0.66%)p29.86( 19.74%)d99.99( 79.60%) 81. (0.01076) BD*( 1) C 1 -Cl 2 ( 54.06%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6869 -0.0221 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7034 -0.0605 -0.0015 -0.0017 -0.1621 0.0205 0.0069 0.0011 0.0000 0.0000 -0.0384 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 2 s( 15.22%)p 5.53( 84.22%)d 0.04( 0.55%) 0.0000 0.0000 0.3874 -0.0447 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7731 0.0584 0.0072 -0.0001 -0.0003 0.0000 0.4903 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 -0.0527 -0.0507 -0.0131 82. (0.01076) BD*( 1) C 1 -Cl 3 ( 54.06%) 0.7352* C 1 s( 47.24%)p 1.11( 52.52%)d 0.01( 0.24%) 0.0001 0.6870 -0.0222 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7035 0.0605 0.0015 0.0017 -0.1618 0.0205 0.0069 0.0011 0.0000 0.0000 0.0383 -0.0298 -0.0059 ( 45.94%) -0.6778*Cl 3 s( 15.24%)p 5.52( 84.21%)d 0.04( 0.55%) 0.0000 0.0000 0.3876 -0.0448 0.0128 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7732 -0.0584 -0.0072 0.0001 0.0003 0.0000 0.4898 -0.0284 -0.0022 0.0000 0.0001 0.0000 0.0000 0.0527 -0.0508 -0.0132 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 116.0 90.0 101.8 90.0 14.2 57.0 270.0 7.0 2. BD ( 1) C 1 -Cl 3 116.0 270.0 101.8 270.0 14.2 57.0 90.0 7.0 14. LP*( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 2) C 1 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 152.1 270.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 152.1 90.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 0.99539 2. BD ( 1) C 1 -Cl 3 0.99539 3. CR ( 1) C 1 0.99974 4. CR ( 1)Cl 2 1.00000 5. CR ( 2)Cl 2 0.99976 6. CR ( 3)Cl 2 0.99999 7. CR ( 4)Cl 2 0.99995 8. CR ( 5)Cl 2 0.99997 9. CR ( 1)Cl 3 1.00000 10. CR ( 2)Cl 3 0.99976 11. CR ( 3)Cl 3 0.99999 12. CR ( 4)Cl 3 0.99995 13. CR ( 5)Cl 3 0.99997 14. LP*( 1) C 1 0.18939 15. LP*( 2) C 1 0.18450 16. LP ( 1)Cl 2 0.99230 17. LP ( 2)Cl 2 0.90604 18. LP ( 3)Cl 2 0.90467 19. LP ( 1)Cl 3 0.99230 20. LP ( 2)Cl 3 0.90593 21. LP ( 3)Cl 3 0.90455 22. RY*( 1) C 1 0.00425 23. RY*( 2) C 1 0.00095 24. RY*( 3) C 1 0.00047 25. RY*( 4) C 1 0.00046 26. RY*( 5) C 1 0.00005 27. RY*( 6) C 1 0.00002 28. RY*( 7) C 1 0.00000 29. RY*( 8) C 1 0.00000 30. RY*( 9) C 1 0.00000 31. RY*( 10) C 1 0.00000 32. RY*( 11) C 1 0.00000 33. RY*( 12) C 1 0.00000 34. RY*( 13) C 1 0.00000 35. RY*( 14) C 1 0.00000 36. RY*( 15) C 1 0.00000 37. RY*( 16) C 1 0.00000 38. RY*( 17) C 1 0.00000 39. RY*( 1)Cl 2 0.00099 40. RY*( 2)Cl 2 0.00022 41. RY*( 3)Cl 2 0.00011 42. RY*( 4)Cl 2 0.00001 43. RY*( 5)Cl 2 0.00000 44. RY*( 6)Cl 2 0.00000 45. RY*( 7)Cl 2 0.00000 46. RY*( 8)Cl 2 0.00000 47. RY*( 9)Cl 2 0.00000 48. RY*( 10)Cl 2 0.00000 49. RY*( 11)Cl 2 0.00000 50. RY*( 12)Cl 2 0.00000 51. RY*( 13)Cl 2 0.00001 52. RY*( 14)Cl 2 0.00000 53. RY*( 15)Cl 2 0.00000 54. RY*( 16)Cl 2 0.00000 55. RY*( 17)Cl 2 0.00000 56. RY*( 18)Cl 2 0.00000 57. RY*( 19)Cl 2 0.00000 58. RY*( 20)Cl 2 0.00000 59. RY*( 21)Cl 2 0.00000 60. RY*( 1)Cl 3 0.00099 61. RY*( 2)Cl 3 0.00022 62. RY*( 3)Cl 3 0.00011 63. RY*( 4)Cl 3 0.00001 64. RY*( 5)Cl 3 0.00000 65. RY*( 6)Cl 3 0.00000 66. RY*( 7)Cl 3 0.00000 67. RY*( 8)Cl 3 0.00000 68. RY*( 9)Cl 3 0.00000 69. RY*( 10)Cl 3 0.00000 70. RY*( 11)Cl 3 0.00000 71. RY*( 12)Cl 3 0.00000 72. RY*( 13)Cl 3 0.00001 73. RY*( 14)Cl 3 0.00000 74. RY*( 15)Cl 3 0.00000 75. RY*( 16)Cl 3 0.00000 76. RY*( 17)Cl 3 0.00000 77. RY*( 18)Cl 3 0.00000 78. RY*( 19)Cl 3 0.00000 79. RY*( 20)Cl 3 0.00000 80. RY*( 21)Cl 3 0.00000 81. BD*( 1) C 1 -Cl 2 0.01076 82. BD*( 1) C 1 -Cl 3 0.01076 ------------------------------- Total Lewis 18.59567 ( 97.8719%) Valence non-Lewis 0.39541 ( 2.0811%) Rydberg non-Lewis 0.00892 ( 0.0469%) ------------------------------- Total unit 1 19.00000 (100.0000%) Charge unit 1 1.00000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000157646 -0.000175162 2 17 0.000000000 -0.000151330 0.000126170 3 17 0.000000000 -0.000006316 0.000048992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175162 RMS 0.000103706 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= 8 Difference= 1.3884536431D-05 Max difference between analytic and numerical forces: I= 8 Difference= 3.2009405615D-07 Full mass-weighted force constant matrix: Low frequencies --- -14.9725 -5.9451 -0.1006 -0.0126 0.0061 8.8167 Low frequencies --- 299.8028 661.5742 956.2637 Diagonal vibrational polarizability: 0.0000000 7.1697585 0.2171675 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 -- 299.8028 661.5742 956.2637 Red. masses -- 24.9271 15.6747 13.5606 Frc consts -- 1.3201 4.0421 7.3061 IR Inten -- 0.0012 3.5260 243.6278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.66 0.00 0.00 0.92 0.00 0.97 0.00 2 17 0.00 0.52 0.11 0.00 0.24 -0.16 0.00 -0.17 0.08 3 17 0.00 -0.52 0.11 0.00 -0.24 -0.16 0.00 -0.17 -0.08 ------------------- - 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 -- 20.14225 577.80494 597.94719 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) 4.30011 0.14990 0.14485 Rotational constants (GHZ): 89.59977 3.12344 3.01823 Zero-point vibrational energy 11470.0 (Joules/Mol) 2.74141 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 431.35 951.86 1375.85 (Kelvin) Zero-point correction= 0.004369 (Hartree/Particle) Thermal correction to Energy= 0.007794 Thermal correction to Enthalpy= 0.008739 Thermal correction to Gibbs Free Energy= -0.022274 Sum of electronic and zero-point Energies= -958.418735 Sum of electronic and thermal Energies= -958.415309 Sum of electronic and thermal Enthalpies= -958.414365 Sum of electronic and thermal Free Energies= -958.445378 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.891 8.968 65.272 Electronic 0.000 0.000 2.183 Translational 0.889 2.981 39.124 Rotational 0.889 2.981 22.080 Vibrational 3.114 3.006 1.885 Vibration 1 0.692 1.674 1.418 Q Log10(Q) Ln(Q) Total Bot 0.175993D+11 10.245496 23.591127 Total V=0 0.179870D+13 12.254958 28.218084 Vib (Bot) 0.134773D-01 -1.870398 -4.306751 Vib (Bot) 1 0.634410D+00 -0.197630 -0.455060 Vib (V=0) 0.137741D+01 0.139063 0.320205 Vib (V=0) 1 0.130776D+01 0.116528 0.268316 Electronic 0.300000D+01 0.477121 1.098612 Translational 0.291528D+08 7.464681 17.188063 Rotational 0.149311D+05 4.174092 9.611203 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000046252 2 17 0.000000000 -0.000000835 0.000023126 3 17 0.000000000 0.000000835 0.000023126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046252 RMS 0.000018887 ------------------------------------------------------------------------ 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) -0.000046( 7) 2 Cl 0.000000( 2) -0.000001( 5) 0.000023( 8) 3 Cl 0.000000( 3) 0.000001( 6) 0.000023( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000046252 RMS 0.000018887 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 -0.00009 Y1 0.00000 0.34252 Z1 0.00000 0.00000 0.13641 X2 0.00004 0.00000 0.00000 -0.00005 Y2 0.00000 -0.17126 0.07592 0.00000 0.20185 Z2 0.00000 0.08352 -0.06821 0.00000 -0.07972 X3 0.00004 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 -0.17126 -0.07592 0.00000 -0.03058 Z3 0.00000 -0.08352 -0.06821 0.00000 0.00380 Z2 X3 Y3 Z3 Z2 0.05452 X3 0.00000 -0.00005 Y3 -0.00380 0.00000 0.20185 Z3 0.01369 0.00000 0.07972 0.05452 Eigenvalues --- 0.08401 0.34349 0.52585 Angle between quadratic step and forces= 31.93 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000055 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 1.19198 -0.00005 0.00000 -0.00041 -0.00035 1.19163 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.87432 0.00000 0.00000 0.00017 0.00017 2.87449 Z2 -0.21035 0.00002 0.00000 0.00012 0.00018 -0.21017 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.87432 0.00000 0.00000 -0.00017 -0.00017 -2.87449 Z3 -0.21035 0.00002 0.00000 0.00012 0.00018 -0.21017 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.203449D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|ROB3LYP|6-311++G(d,p)|C1Cl2(3)|PCUSER|13-Mar-2011|0| |# freq rob3lyp/6-311++g(d,p) geom=connectivity pop=(full,nbo)||Title Card Required||0,3|C,0.,0.,0.630768|Cl,0.,1.521024,-0.111312|Cl,0.,-1. 521024,-0.111312||Version=IA32W-G03RevE.01|State=3-B1|HF=-958.4231036| RMSD=2.864e-009|RMSF=1.889e-005|ZeroPoint=0.0043687|Thermal=0.0077944| Dipole=0.,0.,-0.1607893|DipoleDeriv=-0.1147202,0.,0.,0.,1.5688688,0.,0 .,0.,0.1688559,0.0573597,0.,0.,0.,-0.7844755,0.1207902,0.,0.4105151,-0 .0844195,0.0573597,0.,0.,0.,-0.7844755,-0.1207902,0.,-0.4105151,-0.084 4195|PG=C02V [C2(C1),SGV(Cl2)]|NImag=0||-0.00008692,0.,0.34251838,0.,0 .,0.13640771,0.00004342,0.,0.,-0.00004507,0.,-0.17126125,0.07591699,0. ,0.20184815,0.,0.08351845,-0.06820776,0.,-0.07972102,0.05452380,0.0000 4342,0.,0.,0.00000170,0.,0.,-0.00004507,0.,-0.17126125,-0.07591699,0., -0.03058484,-0.00379714,0.,0.20184815,0.,-0.08351845,-0.06820776,0.,0. 00379714,0.01368787,0.,0.07972102,0.05452380||0.,0.,0.00004625,0.,0.00 000084,-0.00002313,0.,-0.00000084,-0.00002313|||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 13 22:36:28 2011.