Entering Link 1 = C:\G03W\l1.exe PID= 3276. 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 14-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\Mod 2- Fri\BCl4-\BCL4- NBO.chk ---------------------------------------------- # b3lyp/6-31g pop=(nbo,full) geom=connectivity ---------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; -------- BCl4 NBO -------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B -0.55219 0.55217 0. Cl 0.08817 1.45797 -1.56879 Cl -2.47357 0.55234 0. Cl 0.08822 -1.25926 0. Cl 0.08817 1.45797 1.56879 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.552193 0.552173 0.000000 2 17 0 0.088172 1.457971 -1.568788 3 17 0 -2.473568 0.552339 0.000000 4 17 0 0.088224 -1.259262 -0.000001 5 17 0 0.088172 1.457972 1.568789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 Cl 1.921362 0.000000 3 Cl 1.921375 3.137479 0.000000 4 Cl 1.921310 3.137586 3.137623 0.000000 5 Cl 1.921364 3.137577 3.137480 3.137589 0.000000 Stoichiometry BCl4(1-) Framework group C1[X(BCl4)] Deg. of freedom 9 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000093 0.000001 0.000004 2 17 0 0.395998 -1.569518 1.035066 3 17 0 1.032645 -0.023932 -1.620046 4 17 0 -1.871631 0.025786 -0.433713 5 17 0 0.443016 1.567664 1.018692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4681367 1.4681008 1.4680349 Standard basis: 6-31G (6D, 7F) There are 61 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 61 basis functions, 206 primitive gaussians, 61 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 386.0973090372 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 61 NBsUse= 61 1.00D-06 NBFU= 61 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3534391. SCF Done: E(RB+HF-LYP) = -1865.82275012 A.U. after 6 cycles Convg = 0.2007D-06 -V/T = 2.0017 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.34492-101.34490-101.34486-101.34484 -9.27931 Alpha occ. eigenvalues -- -9.27929 -9.27926 -9.27918 -7.04085 -7.04084 Alpha occ. eigenvalues -- -7.04081 -7.04080 -7.03294 -7.03294 -7.03292 Alpha occ. eigenvalues -- -7.03292 -7.03289 -7.03288 -7.03288 -7.03288 Alpha occ. eigenvalues -- -6.73829 -0.69261 -0.63759 -0.63757 -0.63755 Alpha occ. eigenvalues -- -0.33945 -0.24792 -0.24790 -0.24790 -0.16783 Alpha occ. eigenvalues -- -0.16783 -0.15041 -0.15040 -0.15039 -0.12819 Alpha occ. eigenvalues -- -0.12818 -0.12818 Alpha virt. eigenvalues -- 0.19222 0.23110 0.23110 0.23111 0.47473 Alpha virt. eigenvalues -- 0.53703 0.53704 0.53705 0.58197 0.58880 Alpha virt. eigenvalues -- 0.58881 0.58883 0.60853 0.60853 0.69700 Alpha virt. eigenvalues -- 0.69709 0.69711 0.71078 0.71080 0.71080 Alpha virt. eigenvalues -- 0.84313 0.84317 0.84319 1.24426 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.34492-101.34490-101.34486-101.34484 -9.27931 1 1 B 1S 0.00000 0.00000 0.00000 0.00001 0.00000 2 2S 0.00015 0.00023 0.00002 0.00049 -0.00025 3 2PX 0.00006 -0.00006 0.00000 0.00001 -0.00046 4 2PY 0.00000 0.00000 -0.00009 0.00000 0.00001 5 2PZ -0.00006 -0.00005 0.00000 0.00004 0.00034 6 3S -0.00054 -0.00084 -0.00008 -0.00183 0.00091 7 3PX -0.00070 0.00080 0.00001 -0.00016 0.00487 8 3PY 0.00001 -0.00002 0.00107 -0.00004 -0.00008 9 3PZ 0.00076 0.00058 -0.00002 -0.00049 -0.00360 10 2 Cl 1S -0.07563 -0.19235 0.72899 0.64719 0.02439 11 2S -0.00096 -0.00245 0.00930 0.00826 -0.08775 12 2PX -0.00001 0.00001 -0.00001 -0.00001 0.00018 13 2PY -0.00001 -0.00002 0.00006 0.00003 -0.00053 14 2PZ 0.00001 0.00002 -0.00003 -0.00003 0.00031 15 3S 0.00044 0.00104 -0.00347 -0.00284 -0.00358 16 3PX 0.00004 -0.00007 0.00003 0.00002 -0.00027 17 3PY 0.00003 0.00006 -0.00019 -0.00003 -0.00015 18 3PZ -0.00007 -0.00008 0.00008 0.00006 0.00033 19 4S -0.00038 -0.00086 0.00264 0.00199 0.00204 20 4PX 0.00000 0.00009 -0.00016 -0.00010 0.00005 21 4PY -0.00012 -0.00025 0.00067 0.00039 0.00052 22 4PZ 0.00011 0.00019 -0.00042 -0.00028 -0.00048 23 3 Cl 1S 0.94972 0.24683 0.00990 0.17321 -0.24148 24 2S 0.01212 0.00315 0.00013 0.00221 0.86852 25 2PX -0.00005 0.00000 0.00000 0.00000 -0.00340 26 2PY 0.00000 0.00000 0.00001 0.00000 0.00008 27 2PZ 0.00007 0.00002 0.00000 -0.00001 0.00538 28 3S -0.00446 -0.00106 -0.00004 -0.00057 0.03404 29 3PX 0.00013 -0.00005 0.00000 -0.00001 -0.00110 30 3PY 0.00000 0.00000 -0.00007 0.00000 0.00002 31 3PZ -0.00019 -0.00005 0.00000 0.00007 0.00147 32 4S 0.00335 0.00073 0.00002 0.00027 -0.01820 33 4PX -0.00054 -0.00006 0.00000 0.00001 0.00296 34 4PY 0.00001 0.00000 0.00004 0.00000 -0.00007 35 4PZ 0.00084 0.00016 0.00000 -0.00004 -0.00449 36 4 Cl 1S -0.28270 0.92820 0.01450 0.22651 0.14886 37 2S -0.00361 0.01185 0.00019 0.00289 -0.53542 38 2PX -0.00003 0.00007 0.00000 0.00000 -0.00380 39 2PY 0.00000 0.00000 0.00001 0.00000 0.00005 40 2PZ 0.00000 0.00002 0.00000 -0.00001 -0.00093 41 3S 0.00143 -0.00432 -0.00006 -0.00083 -0.02119 42 3PX 0.00013 -0.00019 0.00000 0.00005 -0.00125 43 3PY 0.00000 0.00000 -0.00007 0.00000 0.00002 44 3PZ -0.00003 -0.00007 0.00000 0.00004 0.00001 45 4S -0.00114 0.00321 0.00004 0.00046 0.01152 46 4PX -0.00039 0.00091 0.00001 0.00002 0.00346 47 4PY 0.00001 -0.00001 0.00004 0.00000 -0.00005 48 4PZ -0.00005 0.00022 0.00000 -0.00001 0.00063 49 5 Cl 1S -0.07337 -0.18305 -0.67916 0.70203 0.02377 50 2S -0.00094 -0.00233 -0.00867 0.00896 -0.08551 51 2PX -0.00001 0.00001 0.00001 -0.00001 0.00020 52 2PY 0.00001 0.00002 0.00006 -0.00003 0.00051 53 2PZ 0.00001 0.00002 0.00003 -0.00003 0.00029 54 3S 0.00043 0.00099 0.00326 -0.00310 -0.00349 55 3PX 0.00004 -0.00007 -0.00003 0.00002 -0.00026 56 3PY -0.00003 -0.00006 -0.00018 0.00005 0.00016 57 3PZ -0.00007 -0.00008 -0.00007 0.00006 0.00033 58 4S -0.00037 -0.00083 -0.00249 0.00219 0.00199 59 4PX 0.00001 0.00010 0.00017 -0.00013 0.00003 60 4PY 0.00012 0.00024 0.00064 -0.00044 -0.00052 61 4PZ 0.00010 0.00018 0.00039 -0.00030 -0.00047 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -9.27929 -9.27926 -9.27918 -7.04085 -7.04084 1 1 B 1S -0.00001 0.00000 -0.00004 0.00067 0.00032 2 2S -0.00061 0.00003 -0.00309 0.00101 0.00048 3 2PX 0.00034 -0.00001 -0.00003 -0.00017 0.00086 4 2PY -0.00001 -0.00058 0.00000 0.00001 -0.00001 5 2PZ 0.00045 0.00000 -0.00012 0.00061 -0.00012 6 3S 0.00228 -0.00010 0.01149 -0.00143 -0.00068 7 3PX -0.00362 0.00013 0.00033 0.00043 -0.00218 8 3PY 0.00010 0.00607 0.00004 -0.00003 0.00002 9 3PZ -0.00473 0.00002 0.00123 -0.00154 0.00031 10 2 Cl 1S 0.10998 0.20168 -0.16818 0.00022 0.00014 11 2S -0.39560 -0.72537 0.60466 -0.00094 -0.00058 12 2PX 0.00056 0.00111 -0.00093 -0.02097 -0.01338 13 2PY -0.00238 -0.00432 0.00371 0.08292 0.05251 14 2PZ 0.00152 0.00289 -0.00243 -0.05476 -0.03462 15 3S -0.01587 -0.02852 0.02223 -0.00073 -0.00031 16 3PX 0.00039 0.00025 -0.00014 -0.00065 -0.00027 17 3PY -0.00065 -0.00141 0.00047 0.00247 0.00157 18 3PZ 0.00072 0.00068 -0.00039 -0.00154 -0.00106 19 4S 0.00883 0.01534 -0.01051 0.00218 0.00096 20 4PX -0.00068 -0.00090 0.00049 0.00003 -0.00049 21 4PY 0.00219 0.00382 -0.00189 0.00026 -0.00001 22 4PZ -0.00161 -0.00237 0.00130 -0.00052 0.00008 23 3 Cl 1S -0.11104 0.00238 -0.10488 0.00219 -0.00086 24 2S 0.39932 -0.00854 0.37700 -0.00787 0.00294 25 2PX -0.00163 0.00004 -0.00153 -0.49504 0.18875 26 2PY 0.00004 0.00006 0.00004 0.01133 -0.00432 27 2PZ 0.00245 -0.00005 0.00242 0.77637 -0.29616 28 3S 0.01540 -0.00032 0.01327 0.00142 -0.00140 29 3PX -0.00010 0.00000 -0.00012 -0.01505 0.00589 30 3PY 0.00000 -0.00038 0.00000 0.00035 -0.00013 31 3PZ 0.00081 -0.00001 0.00008 0.02365 -0.00905 32 4S -0.00800 0.00016 -0.00569 -0.00192 0.00304 33 4PX 0.00103 -0.00002 0.00052 0.00473 -0.00292 34 4PY -0.00002 0.00022 -0.00001 -0.00011 0.00006 35 4PZ -0.00199 0.00003 -0.00074 -0.00761 0.00388 36 4 Cl 1S -0.21490 0.00311 -0.11530 0.00078 0.00220 37 2S 0.77291 -0.01120 0.41448 -0.00294 -0.00785 38 2PX 0.00554 -0.00008 0.00306 0.32898 0.89824 39 2PY -0.00008 0.00007 -0.00004 -0.00453 -0.01236 40 2PZ 0.00124 -0.00002 0.00072 0.07613 0.20809 41 3S 0.03010 -0.00043 0.01475 -0.00011 0.00195 42 3PX 0.00145 -0.00002 0.00022 0.00992 0.02742 43 3PY -0.00002 -0.00038 -0.00001 -0.00014 -0.00038 44 3PZ 0.00058 -0.00001 -0.00002 0.00239 0.00630 45 4S -0.01591 0.00022 -0.00649 0.00100 -0.00333 46 4PX -0.00445 0.00006 -0.00112 -0.00210 -0.00963 47 4PY 0.00006 0.00022 0.00002 0.00002 0.00013 48 4PZ -0.00117 0.00001 -0.00022 -0.00085 -0.00205 49 5 Cl 1S 0.10500 -0.20234 -0.17063 0.00020 0.00013 50 2S -0.37771 0.72777 0.61348 -0.00088 -0.00053 51 2PX 0.00060 -0.00124 -0.00106 -0.02175 -0.01355 52 2PY 0.00227 -0.00432 -0.00376 -0.07679 -0.04748 53 2PZ 0.00142 -0.00285 -0.00243 -0.04997 -0.03084 54 3S -0.01517 0.02865 0.02257 -0.00075 -0.00032 55 3PX 0.00040 -0.00030 -0.00016 -0.00067 -0.00027 56 3PY 0.00061 -0.00142 -0.00049 -0.00228 -0.00142 57 3PZ 0.00070 -0.00068 -0.00039 -0.00139 -0.00094 58 4S 0.00845 -0.01543 -0.01070 0.00222 0.00099 59 4PX -0.00072 0.00103 0.00056 0.00000 -0.00050 60 4PY -0.00209 0.00384 0.00194 -0.00034 -0.00003 61 4PZ -0.00153 0.00235 0.00130 -0.00056 0.00004 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -7.04081 -7.04080 -7.03294 -7.03294 -7.03292 1 1 B 1S 0.00051 -0.00016 0.00000 0.00000 0.00000 2 2S 0.00076 -0.00024 0.00000 0.00000 0.00000 3 2PX -0.00029 0.00010 0.00002 -0.00019 -0.00001 4 2PY 0.00027 0.00089 -0.00020 -0.00002 -0.00028 5 2PZ -0.00066 0.00019 0.00001 -0.00004 -0.00003 6 3S -0.00109 0.00034 0.00000 0.00000 0.00000 7 3PX 0.00073 -0.00025 -0.00006 0.00053 0.00004 8 3PY -0.00068 -0.00225 0.00055 0.00005 0.00078 9 3PZ 0.00168 -0.00049 -0.00003 0.00010 0.00008 10 2 Cl 1S 0.00206 0.00114 0.00001 0.00000 0.00001 11 2S -0.00737 -0.00396 0.00001 0.00000 0.00002 12 2PX -0.17850 -0.09712 0.06947 -0.08507 -0.12586 13 2PY 0.70547 0.38363 -0.03853 -0.00863 -0.09018 14 2PZ -0.46529 -0.25313 -0.08513 0.01957 -0.08851 15 3S 0.00152 0.00147 0.00034 -0.00009 0.00042 16 3PX -0.00546 -0.00294 0.00217 -0.00262 -0.00387 17 3PY 0.02146 0.01182 -0.00114 -0.00027 -0.00267 18 3PZ -0.01423 -0.00768 -0.00270 0.00063 -0.00273 19 4S -0.00229 -0.00298 -0.00044 0.00011 -0.00054 20 4PX 0.00189 0.00107 -0.00110 0.00107 0.00169 21 4PY -0.00697 -0.00497 0.00034 0.00010 0.00082 22 4PZ 0.00487 0.00284 0.00140 -0.00038 0.00116 23 3 Cl 1S -0.00025 0.00007 0.00000 0.00000 0.00000 24 2S 0.00075 -0.00020 0.00000 -0.00001 0.00000 25 2PX 0.05167 -0.01375 -0.08518 0.74204 0.04991 26 2PY -0.00121 0.00022 0.95054 0.11039 0.19595 27 2PZ -0.08092 0.02153 -0.06819 0.47149 0.02896 28 3S -0.00101 0.00030 0.00001 -0.00014 0.00004 29 3PX 0.00155 -0.00041 -0.00249 0.02168 0.00143 30 3PY 0.00000 0.00014 0.02767 0.00321 0.00562 31 3PZ -0.00260 0.00070 -0.00199 0.01374 0.00084 32 4S 0.00251 -0.00076 -0.00002 0.00018 -0.00005 33 4PX -0.00098 0.00028 0.00076 -0.00669 -0.00035 34 4PY -0.00013 -0.00051 -0.00823 -0.00095 -0.00159 35 4PZ 0.00218 -0.00063 0.00059 -0.00413 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3PY 0.86554 57 3PZ 0.00000 0.95906 58 4S 0.00000 0.00000 0.30301 59 4PX 0.00000 0.00000 0.00000 0.32016 60 4PY 0.26028 0.00000 0.00000 0.00000 0.21987 61 4PZ 0.00000 0.31851 0.00000 0.00000 0.00000 61 61 4PZ 0.28286 Gross orbital populations: 1 1 1 B 1S 1.99682 2 2S 0.51822 3 2PX 0.45386 4 2PY 0.45388 5 2PZ 0.45382 6 3S 0.63604 7 3PX 0.20508 8 3PY 0.20495 9 3PZ 0.20494 10 2 Cl 1S 1.99969 11 2S 1.99690 12 2PX 1.99195 13 2PY 1.99026 14 2PZ 1.99128 15 3S 1.40012 16 3PX 1.27619 17 3PY 1.12751 18 3PZ 1.21729 19 4S 0.54279 20 4PX 0.65079 21 4PY 0.45872 22 4PZ 0.57463 23 3 Cl 1S 1.99969 24 2S 1.99690 25 2PX 1.99128 26 2PY 1.99206 27 2PZ 1.99014 28 3S 1.40013 29 3PX 1.21752 30 3PY 1.28623 31 3PZ 1.11711 32 4S 0.54276 33 4PX 0.57513 34 4PY 0.66384 35 4PZ 0.44531 36 4 Cl 1S 1.99969 37 2S 1.99690 38 2PX 1.98950 39 2PY 1.99206 40 2PZ 1.99192 41 3S 1.40012 42 3PX 1.06053 43 3PY 1.28621 44 3PZ 1.27421 45 4S 0.54279 46 4PX 0.37218 47 4PY 0.66384 48 4PZ 0.64815 49 5 Cl 1S 1.99969 50 2S 1.99690 51 2PX 1.99192 52 2PY 1.99026 53 2PZ 1.99130 54 3S 1.40012 55 3PX 1.27368 56 3PY 1.12788 57 3PZ 1.21944 58 4S 0.54277 59 4PX 0.64748 60 4PY 0.45922 61 4PZ 0.57743 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 4.173046 0.238544 0.238771 0.238682 0.238564 2 Cl 0.238544 17.221085 -0.080521 -0.080506 -0.080494 3 Cl 0.238771 -0.080521 17.220888 -0.080513 -0.080520 4 Cl 0.238682 -0.080506 -0.080513 17.220942 -0.080507 5 Cl 0.238564 -0.080494 -0.080520 -0.080507 17.221035 Mulliken atomic charges: 1 1 B -0.127608 2 Cl -0.218108 3 Cl -0.218106 4 Cl -0.218099 5 Cl -0.218079 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B -0.127608 2 Cl -0.218108 3 Cl -0.218106 4 Cl -0.218099 5 Cl -0.218079 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 1047.5328 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0001 Z= -0.0005 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.7419 YY= -67.7428 ZZ= -67.7414 XY= 0.0001 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= -0.0008 ZZ= 0.0006 XY= 0.0001 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.4530 YYY= 0.0200 ZZZ= 3.0437 XYY= -2.8986 XXY= -0.1770 XXZ= 4.0527 XZZ= -4.5549 YZZ= 0.1585 YYZ= -7.0980 XYZ= -0.1759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -476.2697 YYYY= -475.3796 ZZZZ= -473.4332 XXXY= 0.1014 XXXZ= -0.7796 YYYX= -0.1123 YYYZ= 0.0503 ZZZX= 2.1482 ZZZY= -0.0099 XXYY= -156.4227 XXZZ= -158.3223 YYZZ= -159.1984 XXYZ= -0.0392 YYXZ= -1.3641 ZZXY= 0.0124 N-N= 3.860973090372D+02 E-N=-5.222146088134D+03 KE= 1.862565852801D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.34492 137.06368 2 (A)--O -101.34490 137.06411 3 (A)--O -101.34486 137.06338 4 (A)--O -101.34484 137.06691 5 (A)--O -9.27931 21.71304 6 (A)--O -9.27929 21.71343 7 (A)--O -9.27926 21.71296 8 (A)--O -9.27918 21.72492 9 (A)--O -7.04085 20.53622 10 (A)--O -7.04084 20.53627 11 (A)--O -7.04081 20.53625 12 (A)--O -7.04080 20.53628 13 (A)--O -7.03294 20.54860 14 (A)--O -7.03294 20.54792 15 (A)--O -7.03292 20.54873 16 (A)--O -7.03292 20.55036 17 (A)--O -7.03289 20.54904 18 (A)--O -7.03288 20.54926 19 (A)--O -7.03288 20.55060 20 (A)--O -7.03288 20.55073 21 (A)--O -6.73829 10.85737 22 (A)--O -0.69261 2.60173 23 (A)--O -0.63759 3.09596 24 (A)--O -0.63757 3.09602 25 (A)--O -0.63755 3.09602 26 (A)--O -0.33945 2.18970 27 (A)--O -0.24792 1.94735 28 (A)--O -0.24790 1.94733 29 (A)--O -0.24790 1.94730 30 (A)--O -0.16783 2.15585 31 (A)--O -0.16783 2.15593 32 (A)--O -0.15041 2.35309 33 (A)--O -0.15040 2.35313 34 (A)--O -0.15039 2.35316 35 (A)--O -0.12819 2.49013 36 (A)--O -0.12818 2.49008 37 (A)--O -0.12818 2.49010 38 (A)--V 0.19222 2.65598 39 (A)--V 0.23110 1.76195 40 (A)--V 0.23110 1.76184 41 (A)--V 0.23111 1.76180 42 (A)--V 0.47473 2.29493 43 (A)--V 0.53703 2.66991 44 (A)--V 0.53704 2.66993 45 (A)--V 0.53705 2.66992 46 (A)--V 0.58197 2.89616 47 (A)--V 0.58880 2.88935 48 (A)--V 0.58881 2.88932 49 (A)--V 0.58883 2.88923 50 (A)--V 0.60853 2.88754 51 (A)--V 0.60853 2.88746 52 (A)--V 0.69700 1.68910 53 (A)--V 0.69709 1.68905 54 (A)--V 0.69711 1.68886 55 (A)--V 0.71078 2.80162 56 (A)--V 0.71080 2.80157 57 (A)--V 0.71080 2.80160 58 (A)--V 0.84313 2.98512 59 (A)--V 0.84317 2.98507 60 (A)--V 0.84319 2.98502 61 (A)--V 1.24426 1.97384 Total kinetic energy from orbitals= 1.862565852801D+03 ******************************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: BCl4 NBO Storage needed: 11491 in NPA, 15105 in NBO ( 6291348 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99986 -6.70318 2 B 1 S Val( 2S) 0.82416 -0.12670 3 B 1 S Ryd( 3S) 0.00705 0.78775 4 B 1 px Val( 2p) 0.65621 0.01739 5 B 1 px Ryd( 3p) 0.01659 0.63310 6 B 1 py Val( 2p) 0.65618 0.01742 7 B 1 py Ryd( 3p) 0.01659 0.63318 8 B 1 pz Val( 2p) 0.65616 0.01741 9 B 1 pz Ryd( 3p) 0.01659 0.63318 10 Cl 2 S Cor( 1S) 2.00000 -100.09187 11 Cl 2 S Cor( 2S) 1.99976 -10.10612 12 Cl 2 S Val( 3S) 1.84906 -0.93438 13 Cl 2 S Ryd( 4S) 0.00016 0.67040 14 Cl 2 px Cor( 2p) 1.99998 -7.02711 15 Cl 2 px Val( 3p) 1.93040 -0.14877 16 Cl 2 px Ryd( 4p) 0.00035 0.65602 17 Cl 2 py Cor( 2p) 1.99991 -7.03131 18 Cl 2 py Val( 3p) 1.67647 -0.14713 19 Cl 2 py Ryd( 4p) 0.00120 0.69271 20 Cl 2 pz Cor( 2p) 1.99995 -7.02878 21 Cl 2 pz Val( 3p) 1.82974 -0.14812 22 Cl 2 pz Ryd( 4p) 0.00069 0.67055 23 Cl 3 S Cor( 1S) 2.00000 -100.09202 24 Cl 3 S Cor( 2S) 1.99976 -10.10609 25 Cl 3 S Val( 3S) 1.84906 -0.93440 26 Cl 3 S Ryd( 4S) 0.00016 0.67037 27 Cl 3 px Cor( 2p) 1.99995 -7.02882 28 Cl 3 px Val( 3p) 1.83027 -0.14815 29 Cl 3 px Ryd( 4p) 0.00068 0.67047 30 Cl 3 py Cor( 2p) 1.99999 -7.02688 31 Cl 3 py Val( 3p) 1.94761 -0.14893 32 Cl 3 py Ryd( 4p) 0.00029 0.65336 33 Cl 3 pz Cor( 2p) 1.99991 -7.03165 34 Cl 3 pz Val( 3p) 1.65872 -0.14704 35 Cl 3 pz Ryd( 4p) 0.00125 0.69519 36 Cl 4 S Cor( 1S) 2.00000 -100.09195 37 Cl 4 S Cor( 2S) 1.99976 -10.10610 38 Cl 4 S Val( 3S) 1.84904 -0.93441 39 Cl 4 S Ryd( 4S) 0.00016 0.67040 40 Cl 4 px Cor( 2p) 1.99988 -7.03324 41 Cl 4 px Val( 3p) 1.56204 -0.14641 42 Cl 4 px Ryd( 4p) 0.00158 0.70922 43 Cl 4 py Cor( 2p) 1.99999 -7.02687 44 Cl 4 py Val( 3p) 1.94759 -0.14891 45 Cl 4 py Ryd( 4p) 0.00029 0.65350 46 Cl 4 pz Cor( 2p) 1.99998 -7.02721 47 Cl 4 pz Val( 3p) 1.92696 -0.14878 48 Cl 4 pz Ryd( 4p) 0.00036 0.65649 49 Cl 5 S Cor( 1S) 2.00000 -100.09183 50 Cl 5 S Cor( 2S) 1.99976 -10.10616 51 Cl 5 S Val( 3S) 1.84906 -0.93438 52 Cl 5 S Ryd( 4S) 0.00016 0.67040 53 Cl 5 px Cor( 2p) 1.99998 -7.02718 54 Cl 5 px Val( 3p) 1.92606 -0.14875 55 Cl 5 px Ryd( 4p) 0.00036 0.65664 56 Cl 5 py Cor( 2p) 1.99991 -7.03130 57 Cl 5 py Val( 3p) 1.67710 -0.14713 58 Cl 5 py Ryd( 4p) 0.00119 0.69262 59 Cl 5 pz Cor( 2p) 1.99996 -7.02871 60 Cl 5 pz Val( 3p) 1.83343 -0.14814 61 Cl 5 pz Ryd( 4p) 0.00067 0.67005 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.15062 1.99986 2.79270 0.05682 4.84938 Cl 2 -0.28767 9.99961 7.28567 0.00240 17.28767 Cl 3 -0.28766 9.99961 7.28566 0.00239 17.28766 Cl 4 -0.28763 9.99961 7.28563 0.00239 17.28763 Cl 5 -0.28766 9.99961 7.28566 0.00239 17.28766 ======================================================================= * Total * -1.00000 41.99828 31.93532 0.06639 74.00000 Natural Population -------------------------------------------------------- Core 41.99828 ( 99.9959% of 42) Valence 31.93532 ( 99.7979% of 32) Natural Minimal Basis 73.93361 ( 99.9103% of 74) Natural Rydberg Basis 0.06639 ( 0.0897% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.82)2p( 1.97)3S( 0.01)3p( 0.05) Cl 2 [core]3S( 1.85)3p( 5.44) Cl 3 [core]3S( 1.85)3p( 5.44) Cl 4 [core]3S( 1.85)3p( 5.44) Cl 5 [core]3S( 1.85)3p( 5.44) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 73.49201 0.50799 21 4 0 12 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 41.99827 ( 99.996% of 42) Valence Lewis 31.49373 ( 98.418% of 32) ================== ============================ Total Lewis 73.49201 ( 99.314% of 74) ----------------------------------------------------- Valence non-Lewis 0.44148 ( 0.597% of 74) Rydberg non-Lewis 0.06651 ( 0.090% of 74) ================== ============================ Total non-Lewis 0.50799 ( 0.686% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99242) BD ( 1) B 1 -Cl 2 ( 31.20%) 0.5586* B 1 s( 25.00%)p 3.00( 75.00%) 0.0001 0.5000 -0.0033 0.1784 0.0064 -0.7070 -0.0253 0.4663 0.0167 ( 68.80%) 0.8295*Cl 2 s( 23.51%)p 3.25( 76.49%) 0.0000 0.0000 0.4848 0.0060 0.0000 -0.1803 0.0046 0.0000 0.7142 -0.0181 0.0000 -0.4710 0.0119 2. (1.99242) BD ( 1) B 1 -Cl 3 ( 31.20%) 0.5586* B 1 s( 25.00%)p 3.00( 75.00%) 0.0001 0.5000 -0.0034 0.4652 0.0166 -0.0108 -0.0004 -0.7298 -0.0261 ( 68.80%) 0.8295*Cl 3 s( 23.51%)p 3.25( 76.49%) 0.0000 0.0000 0.4848 0.0061 0.0000 -0.4699 0.0119 0.0000 0.0109 -0.0003 0.0000 0.7372 -0.0187 3. (1.99242) BD ( 1) B 1 -Cl 4 ( 31.20%) 0.5586* B 1 s( 25.00%)p 3.00( 75.00%) 0.0001 0.5000 -0.0033 -0.8430 -0.0302 0.0116 0.0004 -0.1954 -0.0070 ( 68.80%) 0.8295*Cl 4 s( 23.51%)p 3.25( 76.49%) 0.0000 0.0000 0.4848 0.0060 0.0000 0.8517 -0.0216 0.0000 -0.0117 0.0003 0.0000 0.1974 -0.0050 4. (1.99242) BD ( 1) B 1 -Cl 5 ( 31.20%) 0.5586* B 1 s( 25.00%)p 3.00( 75.00%) 0.0001 0.5000 -0.0033 0.1996 0.0071 0.7061 0.0253 0.4589 0.0164 ( 68.80%) 0.8295*Cl 5 s( 23.51%)p 3.25( 76.49%) 0.0000 0.0000 0.4848 0.0060 0.0000 -0.2016 0.0051 0.0000 -0.7134 0.0181 0.0000 -0.4636 0.0118 5. (1.99986) CR ( 1) B 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) 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 7. (1.99976) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 8. (1.99998) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99991) 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 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 10. (1.99995) 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 -0.0001 0.0000 -1.0000 0.0000 0.0000 11. (2.00000) 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 12. (1.99976) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 13. (1.99995) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 14. (1.99999) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 15. (1.99991) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 16. (2.00000) CR ( 1)Cl 4 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 17. (1.99976) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 18. (1.99988) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 19. (1.99999) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 20. (1.99998) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 21. (2.00000) CR ( 1)Cl 5 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 22. (1.99976) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 23. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99991) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 25. (1.99996) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0000 0.0000 26. (1.98554) LP ( 1)Cl 2 s( 76.49%)p 0.31( 23.51%) 0.0000 -0.0004 0.8746 -0.0028 0.0001 0.1000 -0.0002 -0.0003 -0.3961 0.0007 0.0002 0.2612 -0.0004 27. (1.94775) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1476 -0.0008 0.0000 0.5182 0.0029 0.0000 0.8424 0.0047 28. (1.94774) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9673 0.0055 0.0000 0.2532 0.0014 0.0000 0.0137 0.0001 29. (1.98554) LP ( 1)Cl 3 s( 76.49%)p 0.31( 23.51%) 0.0000 -0.0004 0.8746 -0.0028 0.0002 0.2606 -0.0004 0.0000 -0.0060 0.0000 -0.0003 -0.4089 0.0007 30. (1.94774) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 0.0000 -0.0001 0.9999 0.0056 0.0000 -0.0104 -0.0001 31. (1.94773) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.8432 0.0048 0.0000 -0.0002 0.0000 0.0000 0.5375 0.0030 32. (1.98554) LP ( 1)Cl 4 s( 76.49%)p 0.31( 23.51%) 0.0000 -0.0004 0.8746 -0.0028 -0.0003 -0.4724 0.0008 0.0000 0.0065 0.0000 -0.0001 -0.1095 0.0002 33. (1.94773) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2258 -0.0013 0.0000 0.0000 0.0000 -0.0001 0.9742 0.0055 34. (1.94773) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 0.0001 -0.0001 0.9999 0.0057 0.0000 0.0030 0.0000 35. (1.98554) LP ( 1)Cl 5 s( 76.49%)p 0.31( 23.51%) 0.0000 -0.0004 0.8746 -0.0028 0.0001 0.1119 -0.0002 0.0003 0.3957 -0.0007 0.0002 0.2570 -0.0004 36. (1.94775) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1593 -0.0009 0.0000 -0.5058 -0.0029 0.0000 0.8478 0.0048 37. (1.94774) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9599 0.0054 0.0000 -0.2800 -0.0016 0.0000 0.0134 0.0001 38. (0.01741) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0358 -0.9994 0.0000 0.0000 0.0000 0.0000 39. (0.01741) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0358 0.9994 0.0000 0.0000 40. (0.01740) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0358 0.9994 41. (0.00709) RY*( 4) B 1 s(100.00%)p 0.00( 0.00%) 0.0000 0.0067 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0003 42. (0.00133) RY*( 1)Cl 2 s( 4.95%)p19.22( 95.05%) 0.0000 0.0000 0.0097 0.2222 0.0000 -0.0037 -0.2006 0.0000 0.0146 0.7963 0.0000 -0.0096 -0.5253 43. (0.00023) RY*( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0055 0.9786 0.0000 -0.0010 0.1719 0.0000 0.0006 -0.1129 44. (0.00023) RY*( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0005 0.0000 0.0031 -0.5506 0.0000 0.0047 -0.8347 45. (0.00001) RY*( 4)Cl 2 s( 95.06%)p 0.05( 4.94%) 46. (0.00132) RY*( 1)Cl 3 s( 4.92%)p19.33( 95.08%) 0.0000 0.0000 0.0097 0.2216 0.0000 -0.0095 -0.5242 0.0000 0.0002 0.0120 0.0000 0.0150 0.8219 47. (0.00023) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0066 0.0000 -0.0056 0.9999 0.0000 0.0001 -0.0104 48. (0.00023) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0047 0.8431 0.0000 0.0000 0.0000 0.0000 -0.0030 0.5377 49. (0.00001) RY*( 4)Cl 3 s( 95.09%)p 0.05( 4.91%) 50. (0.00132) RY*( 1)Cl 4 s( 4.93%)p19.27( 95.07%) 0.0000 0.0000 0.0097 0.2219 0.0000 0.0173 0.9496 0.0000 -0.0002 -0.0130 0.0000 0.0040 0.2202 51. (0.00023) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0130 0.0000 -0.0057 0.9999 0.0000 0.0000 0.0030 52. (0.00023) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.2259 0.0000 0.0000 0.0000 0.0000 -0.0055 0.9741 53. (0.00001) RY*( 4)Cl 4 s( 95.07%)p 0.05( 4.93%) 54. (0.00133) RY*( 1)Cl 5 s( 4.95%)p19.22( 95.05%) 0.0000 0.0000 0.0097 0.2222 0.0000 -0.0041 -0.2245 0.0000 -0.0145 -0.7953 0.0000 -0.0094 -0.5170 55. (0.00023) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0055 0.9731 0.0000 0.0011 -0.1930 0.0000 0.0007 -0.1255 56. (0.00023) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0031 0.5450 0.0000 0.0047 -0.8384 57. (0.00001) RY*( 4)Cl 5 s( 95.06%)p 0.05( 4.94%) 58. (0.11037) BD*( 1) B 1 -Cl 2 ( 68.80%) 0.8295* B 1 s( 25.00%)p 3.00( 75.00%) 0.0001 0.5000 -0.0033 0.1784 0.0064 -0.7070 -0.0253 0.4663 0.0167 ( 31.20%) -0.5586*Cl 2 s( 23.51%)p 3.25( 76.49%) 0.0000 0.0000 0.4848 0.0060 0.0000 -0.1803 0.0046 0.0000 0.7142 -0.0181 0.0000 -0.4710 0.0119 59. (0.11037) BD*( 1) B 1 -Cl 3 ( 68.80%) 0.8295* B 1 s( 25.00%)p 3.00( 75.00%) 0.0001 0.5000 -0.0034 0.4652 0.0166 -0.0108 -0.0004 -0.7298 -0.0261 ( 31.20%) -0.5586*Cl 3 s( 23.51%)p 3.25( 76.49%) 0.0000 0.0000 0.4848 0.0061 0.0000 -0.4699 0.0119 0.0000 0.0109 -0.0003 0.0000 0.7372 -0.0187 60. (0.11036) BD*( 1) B 1 -Cl 4 ( 68.80%) 0.8295* B 1 s( 25.00%)p 3.00( 75.00%) 0.0001 0.5000 -0.0033 -0.8430 -0.0302 0.0116 0.0004 -0.1954 -0.0070 ( 31.20%) -0.5586*Cl 4 s( 23.51%)p 3.25( 76.49%) 0.0000 0.0000 0.4848 0.0060 0.0000 0.8517 -0.0216 0.0000 -0.0117 0.0003 0.0000 0.1974 -0.0050 61. (0.11038) BD*( 1) B 1 -Cl 5 ( 68.80%) 0.8295* B 1 s( 25.00%)p 3.00( 75.00%) 0.0001 0.5000 -0.0033 0.1996 0.0071 0.7061 0.0253 0.4589 0.0164 ( 31.20%) -0.5586*Cl 5 s( 23.51%)p 3.25( 76.49%) 0.0000 0.0000 0.4848 0.0060 0.0000 -0.2016 0.0051 0.0000 -0.7134 0.0181 0.0000 -0.4636 0.0118 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 ======================================================================================== 27. LP ( 2)Cl 2 -- -- 32.6 105.9 -- -- -- -- 28. LP ( 3)Cl 2 -- -- 89.2 14.7 -- -- -- -- 30. LP ( 2)Cl 3 -- -- 90.6 89.6 -- -- -- -- 31. LP ( 3)Cl 3 -- -- 57.5 0.0 -- -- -- -- 33. LP ( 2)Cl 4 -- -- 13.0 180.0 -- -- -- -- 34. LP ( 3)Cl 4 -- -- 89.8 89.3 -- -- -- -- 36. LP ( 2)Cl 5 -- -- 32.0 252.5 -- -- -- -- 37. LP ( 3)Cl 5 -- -- 89.2 343.7 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 -Cl 2 / 39. RY*( 2) B 1 1.15 1.18 0.033 2. BD ( 1) B 1 -Cl 3 / 40. RY*( 3) B 1 1.22 1.18 0.034 3. BD ( 1) B 1 -Cl 4 / 38. RY*( 1) B 1 1.63 1.18 0.039 4. BD ( 1) B 1 -Cl 5 / 39. RY*( 2) B 1 1.14 1.18 0.033 7. CR ( 2)Cl 2 / 39. RY*( 2) B 1 3.83 10.74 0.182 7. CR ( 2)Cl 2 / 40. RY*( 3) B 1 1.66 10.74 0.120 7. CR ( 2)Cl 2 / 41. RY*( 4) B 1 0.73 10.90 0.080 11. CR ( 1)Cl 3 / 40. RY*( 3) B 1 0.51 100.72 0.203 12. CR ( 2)Cl 3 / 38. RY*( 1) B 1 1.66 10.74 0.120 12. CR ( 2)Cl 3 / 40. RY*( 3) B 1 4.08 10.74 0.188 12. CR ( 2)Cl 3 / 41. RY*( 4) B 1 0.74 10.90 0.080 16. CR ( 1)Cl 4 / 38. RY*( 1) B 1 0.68 100.72 0.235 17. CR ( 2)Cl 4 / 38. RY*( 1) B 1 5.44 10.74 0.217 17. CR ( 2)Cl 4 / 41. RY*( 4) B 1 0.73 10.90 0.080 22. CR ( 2)Cl 5 / 39. RY*( 2) B 1 3.82 10.74 0.182 22. CR ( 2)Cl 5 / 40. RY*( 3) B 1 1.61 10.74 0.118 22. CR ( 2)Cl 5 / 41. RY*( 4) B 1 0.74 10.90 0.080 26. LP ( 1)Cl 2 / 38. RY*( 1) B 1 0.50 1.42 0.024 26. LP ( 1)Cl 2 / 39. RY*( 2) B 1 7.90 1.42 0.095 26. LP ( 1)Cl 2 / 40. RY*( 3) B 1 3.44 1.42 0.062 26. LP ( 1)Cl 2 / 41. RY*( 4) B 1 1.96 1.57 0.050 27. LP ( 2)Cl 2 / 40. RY*( 3) B 1 0.67 0.78 0.021 27. LP ( 2)Cl 2 / 59. BD*( 1) B 1 -Cl 3 6.66 0.38 0.046 27. LP ( 2)Cl 2 / 61. BD*( 1) B 1 -Cl 5 7.33 0.38 0.048 28. LP ( 3)Cl 2 / 38. RY*( 1) B 1 0.88 0.78 0.024 28. LP ( 3)Cl 2 / 59. BD*( 1) B 1 -Cl 3 2.68 0.38 0.029 28. LP ( 3)Cl 2 / 60. BD*( 1) B 1 -Cl 4 9.32 0.38 0.054 28. LP ( 3)Cl 2 / 61. BD*( 1) B 1 -Cl 5 2.01 0.38 0.025 29. LP ( 1)Cl 3 / 38. RY*( 1) B 1 3.42 1.42 0.062 29. LP ( 1)Cl 3 / 40. RY*( 3) B 1 8.41 1.42 0.098 29. LP ( 1)Cl 3 / 41. RY*( 4) B 1 1.96 1.57 0.050 30. LP ( 2)Cl 3 / 39. RY*( 2) B 1 0.94 0.78 0.024 30. LP ( 2)Cl 3 / 58. BD*( 1) B 1 -Cl 2 7.08 0.38 0.047 30. LP ( 2)Cl 3 / 61. BD*( 1) B 1 -Cl 5 6.92 0.38 0.047 31. LP ( 3)Cl 3 / 38. RY*( 1) B 1 0.67 0.78 0.021 31. LP ( 3)Cl 3 / 58. BD*( 1) B 1 -Cl 2 2.26 0.38 0.027 31. LP ( 3)Cl 3 / 60. BD*( 1) B 1 -Cl 4 9.34 0.38 0.054 31. LP ( 3)Cl 3 / 61. BD*( 1) B 1 -Cl 5 2.41 0.38 0.028 32. LP ( 1)Cl 4 / 38. RY*( 1) B 1 11.24 1.42 0.113 32. LP ( 1)Cl 4 / 40. RY*( 3) B 1 0.60 1.42 0.026 32. LP ( 1)Cl 4 / 41. RY*( 4) B 1 1.96 1.57 0.050 33. LP ( 2)Cl 4 / 40. RY*( 3) B 1 0.89 0.78 0.024 33. LP ( 2)Cl 4 / 58. BD*( 1) B 1 -Cl 2 2.40 0.38 0.028 33. LP ( 2)Cl 4 / 59. BD*( 1) B 1 -Cl 3 9.34 0.38 0.054 33. LP ( 2)Cl 4 / 61. BD*( 1) B 1 -Cl 5 2.27 0.38 0.027 34. LP ( 3)Cl 4 / 39. RY*( 2) B 1 0.94 0.78 0.024 34. LP ( 3)Cl 4 / 58. BD*( 1) B 1 -Cl 2 6.94 0.38 0.047 34. LP ( 3)Cl 4 / 61. BD*( 1) B 1 -Cl 5 7.07 0.38 0.047 35. LP ( 1)Cl 5 / 38. RY*( 1) B 1 0.63 1.42 0.027 35. LP ( 1)Cl 5 / 39. RY*( 2) B 1 7.88 1.42 0.094 35. LP ( 1)Cl 5 / 40. RY*( 3) B 1 3.33 1.42 0.061 35. LP ( 1)Cl 5 / 41. RY*( 4) B 1 1.96 1.57 0.050 36. LP ( 2)Cl 5 / 40. RY*( 3) B 1 0.67 0.78 0.021 36. LP ( 2)Cl 5 / 58. BD*( 1) B 1 -Cl 2 7.36 0.38 0.048 36. LP ( 2)Cl 5 / 59. BD*( 1) B 1 -Cl 3 6.62 0.38 0.046 37. LP ( 3)Cl 5 / 38. RY*( 1) B 1 0.86 0.78 0.023 37. LP ( 3)Cl 5 / 58. BD*( 1) B 1 -Cl 2 1.98 0.38 0.025 37. LP ( 3)Cl 5 / 59. BD*( 1) B 1 -Cl 3 2.71 0.38 0.029 37. LP ( 3)Cl 5 / 60. BD*( 1) B 1 -Cl 4 9.32 0.38 0.054 58. BD*( 1) B 1 -Cl 2 / 42. RY*( 1)Cl 2 2.18 0.52 0.127 59. BD*( 1) B 1 -Cl 3 / 46. RY*( 1)Cl 3 2.18 0.52 0.127 60. BD*( 1) B 1 -Cl 4 / 50. RY*( 1)Cl 4 2.18 0.52 0.127 61. BD*( 1) B 1 -Cl 5 / 54. RY*( 1)Cl 5 2.18 0.52 0.127 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BCl4) 1. BD ( 1) B 1 -Cl 2 1.99242 -0.54755 39(g) 2. BD ( 1) B 1 -Cl 3 1.99242 -0.54759 40(g) 3. BD ( 1) B 1 -Cl 4 1.99242 -0.54762 38(g) 4. BD ( 1) B 1 -Cl 5 1.99242 -0.54755 39(g) 5. CR ( 1) B 1 1.99986 -6.70310 6. CR ( 1)Cl 2 2.00000 -100.09188 7. CR ( 2)Cl 2 1.99976 -10.10763 39(v),40(v),41(v) 8. CR ( 3)Cl 2 1.99998 -7.02713 9. CR ( 4)Cl 2 1.99991 -7.03127 10. CR ( 5)Cl 2 1.99995 -7.02877 11. CR ( 1)Cl 3 2.00000 -100.09203 40(v) 12. CR ( 2)Cl 3 1.99976 -10.10760 40(v),38(v),41(v) 13. CR ( 3)Cl 3 1.99995 -7.02881 14. CR ( 4)Cl 3 1.99999 -7.02691 15. CR ( 5)Cl 3 1.99991 -7.03161 16. CR ( 1)Cl 4 2.00000 -100.09196 38(v) 17. CR ( 2)Cl 4 1.99976 -10.10761 38(v),41(v) 18. CR ( 3)Cl 4 1.99988 -7.03317 19. CR ( 4)Cl 4 1.99999 -7.02689 20. CR ( 5)Cl 4 1.99998 -7.02723 21. CR ( 1)Cl 5 2.00000 -100.09185 22. CR ( 2)Cl 5 1.99976 -10.10767 39(v),40(v),41(v) 23. CR ( 3)Cl 5 1.99998 -7.02720 24. CR ( 4)Cl 5 1.99991 -7.03126 25. CR ( 5)Cl 5 1.99996 -7.02871 26. LP ( 1)Cl 2 1.98554 -0.78370 39(v),40(v),41(v) 27. LP ( 2)Cl 2 1.94775 -0.14891 61(v),59(v),40(v) 28. LP ( 3)Cl 2 1.94774 -0.14891 60(v),59(v),61(v),38(v) 29. LP ( 1)Cl 3 1.98554 -0.78372 40(v),38(v),41(v) 30. LP ( 2)Cl 3 1.94774 -0.14895 58(v),61(v),39(v) 31. LP ( 3)Cl 3 1.94773 -0.14894 60(v),61(v),58(v),38(v) 32. LP ( 1)Cl 4 1.98554 -0.78372 38(v),41(v),40(v) 33. LP ( 2)Cl 4 1.94773 -0.14894 59(v),58(v),61(v),40(v) 34. LP ( 3)Cl 4 1.94773 -0.14894 61(v),58(v),39(v) 35. LP ( 1)Cl 5 1.98554 -0.78370 39(v),40(v),41(v),38(v) 36. LP ( 2)Cl 5 1.94775 -0.14891 58(v),59(v),40(v) 37. LP ( 3)Cl 5 1.94774 -0.14891 60(v),59(v),58(v),38(v) 38. RY*( 1) B 1 0.01741 0.63284 39. RY*( 2) B 1 0.01741 0.63292 40. RY*( 3) B 1 0.01740 0.63292 41. RY*( 4) B 1 0.00709 0.78802 42. RY*( 1)Cl 2 0.00133 0.75694 43. RY*( 2)Cl 2 0.00023 0.65357 44. RY*( 3)Cl 2 0.00023 0.65356 45. RY*( 4)Cl 2 0.00001 0.62329 46. RY*( 1)Cl 3 0.00132 0.75683 47. RY*( 2)Cl 3 0.00023 0.65339 48. RY*( 3)Cl 3 0.00023 0.65348 49. RY*( 4)Cl 3 0.00001 0.62338 50. RY*( 1)Cl 4 0.00132 0.75690 51. RY*( 2)Cl 4 0.00023 0.65353 52. RY*( 3)Cl 4 0.00023 0.65353 53. RY*( 4)Cl 4 0.00001 0.62334 54. RY*( 1)Cl 5 0.00133 0.75696 55. RY*( 2)Cl 5 0.00023 0.65358 56. RY*( 3)Cl 5 0.00023 0.65357 57. RY*( 4)Cl 5 0.00001 0.62329 58. BD*( 1) B 1 -Cl 2 0.11037 0.23598 60(g),61(g),59(g),42(g) 59. BD*( 1) B 1 -Cl 3 0.11037 0.23596 61(g),58(g),60(g),46(g) 60. BD*( 1) B 1 -Cl 4 0.11036 0.23598 58(g),61(g),59(g),50(g) 61. BD*( 1) B 1 -Cl 5 0.11038 0.23597 58(g),60(g),59(g),54(g) ------------------------------- Total Lewis 73.49201 ( 99.3135%) Valence non-Lewis 0.44148 ( 0.5966%) Rydberg non-Lewis 0.06651 ( 0.0899%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 -1.00000 1|1|UNPC-UNK|SP|RB3LYP|6-31G|B1Cl4(1-)|PCUSER|14-Mar-2011|0||# b3lyp/6 -31g pop=(nbo,full) geom=connectivity||BCl4 NBO||-1,1|B,0,-0.552193,0. 552173,0.|Cl,0,0.088172,1.457971,-1.568788|Cl,0,-2.473568,0.552339,0.| Cl,0,0.088224,-1.259262,-0.000001|Cl,0,0.088172,1.457972,1.568789||Ver sion=IA32W-G03RevE.01|State=1-A|HF=-1865.8227501|RMSD=2.007e-007|Therm al=0.|Dipole=-0.0000413,-0.0002774,0.0000526|PG=C01 [X(B1Cl4)]||@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 14 17:14:21 2011.