Entering Link 1 = C:\G09W\l1.exe PID= 3844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\BCl4-freq.chk --------------------------------------------------- # freq b3lyp/6-31g geom=connectivity pop=(full,nbo) --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------- BCl4freq -------- 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 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 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 NOp 1 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 386.0973092488 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 50 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. 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. Keep R1 ints in memory in canonical form, NReq=2734904. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1865.82283294 A.U. after 11 cycles Convg = 0.9535D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 61 NBasis= 61 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 61 NOA= 37 NOB= 37 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2589970. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=5. 15 vectors produced by pass 0 Test12= 4.93D-15 5.56D-09 XBig12= 3.36D+01 2.30D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 4.93D-15 5.56D-09 XBig12= 3.23D+00 3.93D-01. 15 vectors produced by pass 2 Test12= 4.93D-15 5.56D-09 XBig12= 1.43D-02 3.70D-02. 15 vectors produced by pass 3 Test12= 4.93D-15 5.56D-09 XBig12= 2.81D-05 1.68D-03. 15 vectors produced by pass 4 Test12= 4.93D-15 5.56D-09 XBig12= 5.41D-08 5.52D-05. 9 vectors produced by pass 5 Test12= 4.93D-15 5.56D-09 XBig12= 2.16D-11 1.07D-06. 4 vectors produced by pass 6 Test12= 4.93D-15 5.56D-09 XBig12= 1.19D-14 2.36D-08. Inverted reduced A of dimension 88 with in-core refinement. Isotropic polarizability for W= 0.000000 47.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -101.34489-101.34487-101.34486-101.34483 -9.27929 Alpha occ. eigenvalues -- -9.27927 -9.27926 -9.27917 -7.04083 -7.04081 Alpha occ. eigenvalues -- -7.04081 -7.04079 -7.03292 -7.03292 -7.03290 Alpha occ. eigenvalues -- -7.03289 -7.03289 -7.03288 -7.03287 -7.03287 Alpha occ. eigenvalues -- -6.73828 -0.69260 -0.63758 -0.63756 -0.63755 Alpha occ. eigenvalues -- -0.33944 -0.24791 -0.24790 -0.24789 -0.16783 Alpha occ. eigenvalues -- -0.16783 -0.15040 -0.15040 -0.15040 -0.12819 Alpha occ. eigenvalues -- -0.12818 -0.12818 Alpha virt. eigenvalues -- 0.19223 0.23110 0.23112 0.23113 0.47477 Alpha virt. eigenvalues -- 0.53704 0.53705 0.53707 0.58197 0.58881 Alpha virt. eigenvalues -- 0.58882 0.58883 0.60854 0.60855 0.69709 Alpha virt. eigenvalues -- 0.69709 0.69710 0.71080 0.71080 0.71081 Alpha virt. eigenvalues -- 0.84317 0.84318 0.84321 1.24437 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.34489-101.34487-101.34486-101.34483 -9.27929 1 1 B 1S 0.00000 0.00000 0.00000 0.00001 0.00000 2 2S 0.00012 0.00007 0.00022 0.00050 -0.00028 3 2PX 0.00008 0.00001 0.00002 -0.00003 -0.00053 4 2PY 0.00001 -0.00008 0.00002 0.00000 -0.00005 5 2PZ 0.00003 -0.00001 -0.00007 0.00003 -0.00021 6 3S -0.00043 -0.00027 -0.00082 -0.00185 0.00102 7 3PX -0.00099 -0.00012 -0.00022 0.00034 0.00561 8 3PY -0.00008 0.00105 -0.00023 -0.00003 0.00054 9 3PZ -0.00035 0.00017 0.00094 -0.00035 0.00221 10 2 Cl 1S -0.26748 0.80479 0.41162 0.32301 0.10125 11 2S -0.00341 0.01027 0.00525 0.00412 -0.36420 12 2PX -0.00002 0.00001 0.00000 0.00001 -0.00049 13 2PY -0.00002 0.00006 0.00002 0.00001 -0.00219 14 2PZ -0.00002 0.00003 0.00003 0.00000 -0.00142 15 3S 0.00134 -0.00381 -0.00185 -0.00129 -0.01447 16 3PX 0.00008 -0.00002 0.00001 -0.00002 -0.00049 17 3PY 0.00006 -0.00019 -0.00002 0.00002 -0.00059 18 3PZ 0.00006 -0.00009 -0.00009 0.00003 -0.00050 19 4S -0.00106 0.00287 0.00134 0.00081 0.00791 20 4PX -0.00011 0.00017 0.00006 0.00004 0.00069 21 4PY -0.00028 0.00072 0.00027 0.00010 0.00193 22 4PZ -0.00020 0.00046 0.00022 0.00006 0.00134 23 3 Cl 1S -0.08415 -0.08677 -0.53690 0.83073 0.03471 24 2S -0.00107 -0.00111 -0.00685 0.01060 -0.12485 25 2PX -0.00002 -0.00001 -0.00003 0.00003 -0.00043 26 2PY 0.00000 0.00001 0.00000 0.00000 -0.00001 27 2PZ 0.00000 0.00001 0.00005 -0.00005 0.00080 28 3S 0.00046 0.00045 0.00268 -0.00371 -0.00505 29 3PX 0.00009 0.00002 0.00009 -0.00007 -0.00049 30 3PY 0.00001 -0.00007 0.00002 0.00000 -0.00004 31 3PZ -0.00001 -0.00004 -0.00018 0.00009 0.00008 32 4S -0.00039 -0.00037 -0.00211 0.00266 0.00285 33 4PX -0.00011 -0.00007 -0.00037 0.00038 0.00068 34 4PY 0.00000 0.00004 -0.00002 0.00001 0.00003 35 4PZ 0.00011 0.00011 0.00060 -0.00058 -0.00066 36 4 Cl 1S 0.93969 0.11396 0.20157 0.23738 -0.25552 37 2S 0.01199 0.00145 0.00257 0.00303 0.91902 38 2PX -0.00008 -0.00001 -0.00001 0.00000 -0.00657 39 2PY 0.00000 0.00001 0.00000 0.00000 -0.00009 40 2PZ -0.00002 0.00000 0.00001 -0.00001 -0.00151 41 3S -0.00443 -0.00051 -0.00085 -0.00088 0.03602 42 3PX 0.00023 0.00002 0.00002 -0.00006 -0.00188 43 3PY 0.00001 -0.00007 0.00002 0.00000 -0.00006 44 3PZ 0.00006 -0.00001 -0.00006 0.00002 -0.00049 45 4S 0.00333 0.00036 0.00057 0.00050 -0.01925 46 4PX -0.00097 -0.00009 -0.00013 -0.00002 0.00553 47 4PY -0.00002 0.00004 -0.00001 0.00000 0.00009 48 4PZ -0.00023 -0.00001 0.00001 -0.00002 0.00132 49 5 Cl 1S -0.17700 -0.56990 0.70332 0.37711 0.06988 50 2S -0.00226 -0.00727 0.00898 0.00482 -0.25135 51 2PX -0.00002 -0.00001 0.00001 0.00001 -0.00037 52 2PY 0.00001 0.00005 -0.00004 -0.00001 0.00152 53 2PZ -0.00001 -0.00002 0.00004 0.00000 -0.00096 54 3S 0.00091 0.00276 -0.00325 -0.00154 -0.01003 55 3PX 0.00008 0.00004 -0.00001 -0.00002 -0.00046 56 3PY -0.00004 -0.00017 0.00010 0.00000 0.00036 57 3PZ 0.00005 0.00005 -0.00012 0.00003 -0.00039 58 4S -0.00073 -0.00213 0.00240 0.00101 0.00552 59 4PX -0.00009 -0.00015 0.00014 0.00006 0.00059 60 4PY 0.00019 0.00057 -0.00055 -0.00015 -0.00133 61 4PZ -0.00014 -0.00034 0.00039 0.00009 0.00096 6 7 8 9 10 O O O O O Eigenvalues -- -9.27927 -9.27926 -9.27917 -7.04083 -7.04081 1 1 B 1S 0.00000 0.00000 -0.00004 -0.00066 0.00051 2 2S -0.00012 0.00035 -0.00313 -0.00100 0.00076 3 2PX -0.00007 0.00020 0.00007 0.00063 0.00049 4 2PY 0.00057 0.00007 -0.00001 -0.00002 0.00032 5 2PZ 0.00005 -0.00053 -0.00004 0.00008 0.00050 6 3S 0.00045 -0.00129 0.01163 0.00142 -0.00108 7 3PX 0.00077 -0.00207 -0.00075 -0.00160 -0.00125 8 3PY -0.00600 -0.00078 0.00010 0.00004 -0.00081 9 3PZ -0.00053 0.00562 0.00045 -0.00019 -0.00127 10 2 Cl 1S -0.21017 0.09547 -0.13457 -0.00049 0.00205 11 2S 0.75591 -0.34335 0.48379 0.00189 -0.00733 12 2PX 0.00116 -0.00055 0.00074 -0.04413 0.17700 13 2PY 0.00450 -0.00209 0.00298 -0.17465 0.70177 14 2PZ 0.00301 -0.00131 0.00197 -0.11518 0.46276 15 3S 0.02968 -0.01333 0.01745 0.00042 0.00151 16 3PX 0.00022 0.00002 0.00012 -0.00123 0.00545 17 3PY 0.00144 -0.00040 0.00029 -0.00526 0.02135 18 3PZ 0.00073 -0.00065 0.00017 -0.00346 0.01412 19 4S -0.01591 0.00701 -0.00793 -0.00159 -0.00227 20 4PX -0.00091 0.00032 -0.00035 -0.00017 -0.00199 21 4PY -0.00393 0.00155 -0.00128 0.00076 -0.00696 22 4PZ -0.00247 0.00125 -0.00083 0.00045 -0.00476 23 3 Cl 1S 0.02630 -0.22299 -0.17328 -0.00022 0.00029 24 2S -0.09462 0.80205 0.62302 0.00095 -0.00116 25 2PX -0.00037 0.00316 0.00251 -0.05576 0.06997 26 2PY -0.00007 0.00007 0.00006 -0.00129 0.00160 27 2PZ 0.00058 -0.00493 -0.00394 0.08736 -0.10990 28 3S -0.00378 0.03173 0.02293 0.00071 -0.00041 29 3PX -0.00015 0.00091 0.00037 -0.00156 0.00218 30 3PY 0.00038 0.00007 0.00000 -0.00004 0.00010 31 3PZ 0.00019 -0.00158 -0.00054 0.00262 -0.00322 32 4S 0.00209 -0.01724 -0.01088 -0.00214 0.00137 33 4PX 0.00037 -0.00278 -0.00133 -0.00052 -0.00046 34 4PY -0.00021 -0.00009 -0.00003 0.00001 -0.00019 35 4PZ -0.00055 0.00445 0.00205 0.00020 0.00000 36 4 Cl 1S -0.02783 0.04680 -0.11571 -0.00225 -0.00069 37 2S 0.10007 -0.16830 0.41597 0.00809 0.00230 38 2PX -0.00072 0.00120 -0.00307 0.92137 0.27182 39 2PY -0.00007 0.00001 -0.00004 0.01271 0.00372 40 2PZ -0.00017 0.00034 -0.00071 0.21353 0.06295 41 3S 0.00388 -0.00645 0.01479 -0.00150 -0.00149 42 3PX -0.00020 0.00036 -0.00019 0.02806 0.00839 43 3PY 0.00038 0.00005 -0.00001 0.00038 0.00016 44 3PZ 0.00000 -0.00030 -0.00008 0.00649 0.00200 45 4S -0.00203 0.00331 -0.00649 0.00208 0.00342 46 4PX 0.00057 -0.00092 0.00110 -0.00904 -0.00430 47 4PY -0.00021 -0.00004 0.00002 -0.00011 -0.00024 48 4PZ 0.00011 0.00001 0.00028 -0.00205 -0.00122 49 5 Cl 1S 0.18972 0.14354 -0.14201 -0.00039 0.00091 50 2S -0.68238 -0.51624 0.51054 0.00154 -0.00332 51 2PX -0.00116 -0.00090 0.00088 -0.04004 0.08879 52 2PY 0.00405 0.00311 -0.00314 0.14141 -0.31434 53 2PZ -0.00268 -0.00197 0.00204 -0.09188 0.20415 54 3S -0.02691 -0.02013 0.01851 0.00053 0.00026 55 3PX -0.00033 -0.00007 0.00014 -0.00111 0.00277 56 3PY 0.00136 0.00074 -0.00034 0.00425 -0.00947 57 3PZ -0.00061 -0.00080 0.00019 -0.00275 0.00626 58 4S 0.01454 0.01067 -0.00849 -0.00179 0.00010 59 4PX 0.00100 0.00061 -0.00043 -0.00025 -0.00100 60 4PY -0.00365 -0.00247 0.00142 -0.00038 0.00237 61 4PZ 0.00221 0.00179 -0.00090 0.00021 -0.00194 11 12 13 14 15 O O O O O Eigenvalues -- -7.04081 -7.04079 -7.03292 -7.03292 -7.03290 1 1 B 1S -0.00021 -0.00031 0.00000 0.00000 0.00000 2 2S -0.00032 -0.00047 0.00000 0.00000 0.00000 3 2PX -0.00018 -0.00043 -0.00001 0.00001 0.00001 4 2PY 0.00087 -0.00003 -0.00015 0.00006 0.00015 5 2PZ -0.00015 0.00076 -0.00007 -0.00017 -0.00007 6 3S 0.00045 0.00066 0.00000 0.00000 0.00000 7 3PX 0.00046 0.00108 0.00002 -0.00004 -0.00004 8 3PY -0.00220 0.00008 0.00041 -0.00017 -0.00042 9 3PZ 0.00039 -0.00192 0.00020 0.00046 0.00019 10 2 Cl 1S 0.00105 0.00026 0.00001 0.00000 -0.00001 11 2S -0.00363 -0.00085 0.00001 0.00000 -0.00001 12 2PX 0.08905 0.02159 0.33519 0.06386 -0.14126 13 2PY 0.35281 0.08540 -0.12583 0.08203 -0.38756 14 2PZ 0.23274 0.05623 0.06265 -0.14881 0.64170 15 3S 0.00145 0.00074 0.00032 0.00007 -0.00018 16 3PX 0.00268 0.00060 0.01001 0.00191 -0.00415 17 3PY 0.01088 0.00262 -0.00369 0.00244 -0.01137 18 3PZ 0.00706 0.00184 0.00190 -0.00440 0.01876 19 4S -0.00300 -0.00177 -0.00041 -0.00009 0.00022 20 4PX -0.00096 -0.00013 -0.00367 -0.00068 0.00131 21 4PY -0.00472 -0.00146 0.00115 -0.00079 0.00365 22 4PZ -0.00270 -0.00141 -0.00077 0.00136 -0.00579 23 3 Cl 1S -0.00017 -0.00233 0.00000 -0.00001 0.00000 24 2S 0.00066 0.00828 0.00000 -0.00001 -0.00001 25 2PX -0.04023 -0.52329 -0.06099 -0.14313 -0.01184 26 2PY -0.00103 -0.01218 -0.06211 0.01824 0.28444 27 2PZ 0.06315 0.82090 -0.03979 -0.09093 -0.00331 28 3S 0.00012 -0.00210 -0.00011 -0.00030 -0.00013 29 3PX -0.00124 -0.01596 -0.00188 -0.00443 -0.00036 30 3PY 0.00010 -0.00037 -0.00189 0.00055 0.00857 31 3PZ 0.00188 0.02506 -0.00120 -0.00274 -0.00007 32 4S -0.00047 0.00363 0.00014 0.00038 0.00017 33 4PX 0.00030 0.00560 0.00085 0.00203 0.00015 34 4PY -0.00049 0.00014 0.00066 -0.00016 -0.00324 35 4PZ -0.00022 -0.00884 0.00046 0.00103 -0.00007 36 4 Cl 1S 0.00018 0.00015 0.00000 0.00000 0.00000 37 2S -0.00059 -0.00045 0.00000 0.00000 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-0.00535 0.00000 0.00000 60 4PY -0.00140 -0.00058 -0.00375 0.00000 0.00000 61 4PZ -0.00407 -0.00410 0.00000 0.00000 0.00000 51 52 53 54 55 51 2PX 2.12068 52 2PY 0.00000 2.09850 53 2PZ 0.00000 0.00000 2.11243 54 3S 0.00000 0.00000 0.00000 1.14160 55 3PX -0.11106 0.00000 0.00000 0.00000 1.01443 56 3PY 0.00000 -0.09216 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 -0.10403 0.00000 0.00000 58 4S 0.00000 0.00000 0.00000 0.43874 0.00000 59 4PX -0.01709 0.00000 0.00000 0.00000 0.35300 60 4PY 0.00000 -0.01313 0.00000 0.00000 0.00000 61 4PZ 0.00000 0.00000 -0.01561 0.00000 0.00000 56 57 58 59 60 56 3PY 0.86554 57 3PZ 0.00000 0.95905 58 4S 0.00000 0.00000 0.30298 59 4PX 0.00000 0.00000 0.00000 0.32016 60 4PY 0.26030 0.00000 0.00000 0.00000 0.21990 61 4PZ 0.00000 0.31851 0.00000 0.00000 0.00000 61 61 4PZ 0.28287 Gross orbital populations: 1 1 1 B 1S 1.99682 2 2S 0.51828 3 2PX 0.45386 4 2PY 0.45385 5 2PZ 0.45385 6 3S 0.63587 7 3PX 0.20495 8 3PY 0.20495 9 3PZ 0.20497 10 2 Cl 1S 1.99969 11 2S 1.99690 12 2PX 1.99195 13 2PY 1.99026 14 2PZ 1.99128 15 3S 1.40011 16 3PX 1.27621 17 3PY 1.12751 18 3PZ 1.21726 19 4S 0.54280 20 4PX 0.65077 21 4PY 0.45878 22 4PZ 0.57466 23 3 Cl 1S 1.99969 24 2S 1.99690 25 2PX 1.99128 26 2PY 1.99206 27 2PZ 1.99014 28 3S 1.40010 29 3PX 1.21756 30 3PY 1.28632 31 3PZ 1.11715 32 4S 0.54281 33 4PX 0.57503 34 4PY 0.66377 35 4PZ 0.44537 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 1.06050 43 3PY 1.28630 44 3PZ 1.27417 45 4S 0.54278 46 4PX 0.37224 47 4PY 0.66374 48 4PZ 0.64818 49 5 Cl 1S 1.99969 50 2S 1.99690 51 2PX 1.99192 52 2PY 1.99026 53 2PZ 1.99130 54 3S 1.40011 55 3PX 1.27367 56 3PY 1.12788 57 3PZ 1.21944 58 4S 0.54280 59 4PX 0.64749 60 4PY 0.45926 61 4PZ 0.57745 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 4.172751 0.238667 0.238639 0.238692 0.238650 2 Cl 0.238667 17.221066 -0.080540 -0.080516 -0.080516 3 Cl 0.238639 -0.080540 17.221122 -0.080505 -0.080540 4 Cl 0.238692 -0.080516 -0.080505 17.220941 -0.080514 5 Cl 0.238650 -0.080516 -0.080540 -0.080514 17.221082 Mulliken atomic charges: 1 1 B -0.127400 2 Cl -0.218162 3 Cl -0.218178 4 Cl -0.218099 5 Cl -0.218162 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.127400 2 Cl -0.218162 3 Cl -0.218178 4 Cl -0.218099 5 Cl -0.218162 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 B 1.756144 2 Cl -0.689042 3 Cl -0.688759 4 Cl -0.689254 5 Cl -0.689088 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.756144 2 Cl -0.689042 3 Cl -0.688759 4 Cl -0.689254 5 Cl -0.689088 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1047.5320 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0001 Z= 0.0001 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.7414 YY= -67.7420 ZZ= -67.7416 XY= 0.0000 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= -0.0003 ZZ= 0.0000 XY= 0.0000 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.4532 YYY= 0.0189 ZZZ= -3.0441 XYY= 2.8990 XXY= -0.1775 XXZ= -4.0524 XZZ= 4.5554 YZZ= 0.1581 YYZ= 7.0987 XYZ= -0.1758 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -476.2658 YYYY= -475.3757 ZZZZ= -473.4334 XXXY= -0.1008 XXXZ= -0.7813 YYYX= 0.1134 YYYZ= -0.0495 ZZZX= 2.1476 ZZZY= 0.0108 XXYY= -156.4202 XXZZ= -158.3216 YYZZ= -159.1978 XXYZ= 0.0392 YYXZ= -1.3649 ZZXY= -0.0122 N-N= 3.860973092488D+02 E-N=-5.222147316178D+03 KE= 1.862566292808D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.344887 137.063567 2 O -101.344872 137.063451 3 O -101.344859 137.064075 4 O -101.344830 137.066992 5 O -9.279285 21.713055 6 O -9.279271 21.712979 7 O -9.279257 21.713110 8 O -9.279170 21.725208 9 O -7.040830 20.536219 10 O -7.040813 20.536248 11 O -7.040805 20.536281 12 O -7.040788 20.536271 13 O -7.032916 20.547777 14 O -7.032915 20.548176 15 O -7.032901 20.547574 16 O -7.032893 20.550111 17 O -7.032886 20.550090 18 O -7.032884 20.550707 19 O -7.032868 20.550413 20 O -7.032867 20.550381 21 O -6.738283 10.857365 22 O -0.692603 2.601724 23 O -0.637580 3.095979 24 O -0.637563 3.095982 25 O -0.637553 3.095991 26 O -0.339438 2.189707 27 O -0.247907 1.947387 28 O -0.247897 1.947342 29 O -0.247890 1.947278 30 O -0.167830 2.155938 31 O -0.167825 2.155920 32 O -0.150400 2.353099 33 O -0.150397 2.353164 34 O -0.150395 2.353169 35 O -0.128186 2.490142 36 O -0.128183 2.490140 37 O -0.128178 2.490133 38 V 0.192229 2.655867 39 V 0.231102 1.761849 40 V 0.231119 1.761841 41 V 0.231133 1.761845 42 V 0.474771 2.294993 43 V 0.537044 2.669907 44 V 0.537046 2.669921 45 V 0.537070 2.669899 46 V 0.581974 2.896216 47 V 0.588811 2.889290 48 V 0.588821 2.889314 49 V 0.588826 2.889280 50 V 0.608541 2.887472 51 V 0.608545 2.887454 52 V 0.697087 1.688935 53 V 0.697091 1.688920 54 V 0.697098 1.688905 55 V 0.710802 2.801563 56 V 0.710804 2.801565 57 V 0.710810 2.801575 58 V 0.843174 2.985190 59 V 0.843182 2.985144 60 V 0.843214 2.985181 61 V 1.244365 1.973826 Total kinetic energy from orbitals= 1.862566292808D+03 Exact polarizability: 47.907 0.000 47.906 -0.002 0.001 47.905 Approx polarizability: 60.419 0.000 60.415 0.001 0.000 60.410 ******************************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: BCl4freq Storage needed: 11491 in NPA, 15105 in NBO ( 33554324 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 -0.12669 3 B 1 S Ryd( 3S) 0.00705 0.78779 4 B 1 px Val( 2p) 0.65617 0.01743 5 B 1 px Ryd( 3p) 0.01659 0.63317 6 B 1 py Val( 2p) 0.65616 0.01743 7 B 1 py Ryd( 3p) 0.01659 0.63317 8 B 1 pz Val( 2p) 0.65618 0.01742 9 B 1 pz Ryd( 3p) 0.01659 0.63316 10 Cl 2 S Cor( 1S) 2.00000 -100.09203 11 Cl 2 S Cor( 2S) 1.99976 -10.10598 12 Cl 2 S Val( 3S) 1.84906 -0.93439 13 Cl 2 S Ryd( 4S) 0.00016 0.67043 14 Cl 2 px Cor( 2p) 1.99998 -7.02712 15 Cl 2 px Val( 3p) 1.93040 -0.14879 16 Cl 2 px Ryd( 4p) 0.00035 0.65599 17 Cl 2 py Cor( 2p) 1.99991 -7.03132 18 Cl 2 py Val( 3p) 1.67647 -0.14713 19 Cl 2 py Ryd( 4p) 0.00119 0.69271 20 Cl 2 pz Cor( 2p) 1.99995 -7.02879 21 Cl 2 pz Val( 3p) 1.82974 -0.14814 22 Cl 2 pz Ryd( 4p) 0.00069 0.67054 23 Cl 3 S Cor( 1S) 2.00000 -100.09204 24 Cl 3 S Cor( 2S) 1.99976 -10.10592 25 Cl 3 S Val( 3S) 1.84906 -0.93438 26 Cl 3 S Ryd( 4S) 0.00016 0.67047 27 Cl 3 px Cor( 2p) 1.99995 -7.02876 28 Cl 3 px Val( 3p) 1.83024 -0.14812 29 Cl 3 px Ryd( 4p) 0.00068 0.67052 30 Cl 3 py Cor( 2p) 1.99999 -7.02681 31 Cl 3 py Val( 3p) 1.94763 -0.14889 32 Cl 3 py Ryd( 4p) 0.00029 0.65350 33 Cl 3 pz Cor( 2p) 1.99991 -7.03159 34 Cl 3 pz Val( 3p) 1.65874 -0.14701 35 Cl 3 pz Ryd( 4p) 0.00125 0.69526 36 Cl 4 S Cor( 1S) 2.00000 -100.09197 37 Cl 4 S Cor( 2S) 1.99976 -10.10606 38 Cl 4 S Val( 3S) 1.84904 -0.93441 39 Cl 4 S Ryd( 4S) 0.00016 0.67042 40 Cl 4 px Cor( 2p) 1.99988 -7.03323 41 Cl 4 px Val( 3p) 1.56203 -0.14640 42 Cl 4 px Ryd( 4p) 0.00158 0.70924 43 Cl 4 py Cor( 2p) 1.99999 -7.02685 44 Cl 4 py Val( 3p) 1.94760 -0.14891 45 Cl 4 py Ryd( 4p) 0.00029 0.65350 46 Cl 4 pz Cor( 2p) 1.99998 -7.02720 47 Cl 4 pz Val( 3p) 1.92695 -0.14878 48 Cl 4 pz Ryd( 4p) 0.00036 0.65646 49 Cl 5 S Cor( 1S) 2.00000 -100.09198 50 Cl 5 S Cor( 2S) 1.99976 -10.10601 51 Cl 5 S Val( 3S) 1.84906 -0.93439 52 Cl 5 S Ryd( 4S) 0.00016 0.67043 53 Cl 5 px Cor( 2p) 1.99998 -7.02719 54 Cl 5 px Val( 3p) 1.92606 -0.14876 55 Cl 5 px Ryd( 4p) 0.00036 0.65663 56 Cl 5 py Cor( 2p) 1.99991 -7.03131 57 Cl 5 py Val( 3p) 1.67711 -0.14713 58 Cl 5 py Ryd( 4p) 0.00119 0.69262 59 Cl 5 pz Cor( 2p) 1.99996 -7.02872 60 Cl 5 pz Val( 3p) 1.83345 -0.14815 61 Cl 5 pz Ryd( 4p) 0.00067 0.67001 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.15065 1.99986 2.79267 0.05682 4.84935 Cl 2 -0.28767 9.99961 7.28567 0.00239 17.28767 Cl 3 -0.28768 9.99961 7.28568 0.00239 17.28768 Cl 4 -0.28762 9.99961 7.28562 0.00239 17.28762 Cl 5 -0.28768 9.99961 7.28568 0.00239 17.28768 ======================================================================= * Total * -1.00000 41.99828 31.93532 0.06640 74.00000 Natural Population -------------------------------------------------------- Core 41.99828 ( 99.9959% of 42) Valence 31.93532 ( 99.7979% of 32) Natural Minimal Basis 73.93360 ( 99.9103% of 74) Natural Rydberg Basis 0.06640 ( 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 73.49202 0.50798 21 4 0 12 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 41.99827 ( 99.996% of 42) Valence Lewis 31.49374 ( 98.418% of 32) ================== ============================ Total Lewis 73.49202 ( 99.314% of 74) ----------------------------------------------------- Valence non-Lewis 0.44147 ( 0.597% of 74) Rydberg non-Lewis 0.06651 ( 0.090% of 74) ================== ============================ Total non-Lewis 0.50798 ( 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 -0.0033 -0.4652 -0.0167 -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 0.0060 0.0000 0.4700 -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 0.2017 -0.0051 0.0000 -0.7134 0.0181 0.0000 0.4635 -0.0117 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 -0.0999 0.0002 -0.0003 -0.3961 0.0007 -0.0002 -0.2613 0.0004 27. (1.94774) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9673 0.0054 0.0000 -0.2532 -0.0014 0.0000 0.0137 0.0001 28. (1.94774) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.1476 -0.0008 0.0000 -0.5183 -0.0029 0.0000 0.8424 0.0047 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 -0.0061 0.0000 0.0003 0.4089 -0.0007 30. (1.94775) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.1317 0.0007 -0.0001 0.9864 0.0056 0.0000 0.0985 0.0005 31. (1.94774) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.8329 0.0047 0.0000 -0.1640 -0.0009 0.0000 0.5285 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 -0.0131 -0.0001 -0.0001 0.9999 0.0056 0.0000 -0.0030 0.0000 34. (1.94772) LP ( 3)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 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 -0.1118 0.0002 0.0003 0.3956 -0.0007 -0.0002 -0.2571 0.0004 36. (1.94774) LP ( 2)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 37. (1.94774) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1594 -0.0009 0.0000 0.5058 0.0029 0.0000 0.8478 0.0048 38. (0.01741) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -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. (0.01741) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0358 0.9994 41. (0.00709) RY*( 4) B 1 s(100.00%) 0.0000 0.0067 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (0.00133) RY*( 1)Cl 2 s( 4.93%)p19.26( 95.07%) 0.0000 0.0000 0.0097 0.2219 0.0000 0.0037 0.2008 0.0000 0.0145 0.7963 0.0000 0.0096 0.5252 43. (0.00023) RY*( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.9785 0.0000 0.0010 -0.1722 0.0000 0.0006 -0.1130 44. (0.00023) RY*( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0031 -0.5505 0.0000 -0.0047 0.8348 45. (0.00001) RY*( 4)Cl 2 s( 95.07%)p 0.05( 4.93%) 46. (0.00133) RY*( 1)Cl 3 s( 4.94%)p19.25( 95.06%) 0.0000 0.0000 0.0097 0.2220 0.0000 0.0096 0.5237 0.0000 0.0002 0.0121 0.0000 -0.0150 -0.8221 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 -0.0067 0.0000 -0.0056 0.9999 0.0000 -0.0001 0.0105 48. (0.00023) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.8434 0.0000 0.0000 0.0000 0.0000 -0.0030 0.5373 49. (0.00001) RY*( 4)Cl 3 s( 95.07%)p 0.05( 4.93%) 50. (0.00132) RY*( 1)Cl 4 s( 4.93%)p19.28( 95.07%) 0.0000 0.0000 0.0097 0.2218 0.0000 -0.0173 -0.9496 0.0000 -0.0002 -0.0131 0.0000 -0.0040 -0.2201 51. (0.00023) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0131 0.0000 -0.0056 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 -0.2258 0.0000 0.0000 0.0000 0.0000 -0.0055 0.9742 53. (0.00001) RY*( 4)Cl 4 s( 95.07%)p 0.05( 4.93%) 54. (0.00133) RY*( 1)Cl 5 s( 4.94%)p19.25( 95.06%) 0.0000 0.0000 0.0097 0.2220 0.0000 0.0041 0.2247 0.0000 -0.0145 -0.7954 0.0000 0.0094 0.5169 55. (0.00023) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0055 0.9731 0.0000 -0.0011 0.1932 0.0000 0.0007 -0.1256 56. (0.00023) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0031 0.5449 0.0000 -0.0047 0.8385 57. (0.00001) RY*( 4)Cl 5 s( 95.07%)p 0.05( 4.93%) 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 -0.0033 -0.4652 -0.0167 -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 0.0060 0.0000 0.4700 -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. (0.11037) 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 0.2017 -0.0051 0.0000 -0.7134 0.0181 0.0000 0.4635 -0.0117 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 -- -- 89.2 345.3 -- -- -- -- 28. LP ( 3)Cl 2 -- -- 32.6 254.1 -- -- -- -- 30. LP ( 2)Cl 3 -- -- 84.3 82.4 -- -- -- -- 31. LP ( 3)Cl 3 -- -- 58.1 348.9 -- -- -- -- 33. LP ( 2)Cl 4 -- -- 90.2 90.7 -- -- -- -- 34. LP ( 3)Cl 4 -- -- 13.0 180.0 -- -- -- -- 36. LP ( 2)Cl 5 -- -- 89.2 16.3 -- -- -- -- 37. LP ( 3)Cl 5 -- -- 32.0 107.5 -- -- -- -- 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 0.74 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 0.74 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 / 38. RY*( 1) B 1 0.88 0.78 0.024 27. LP ( 2)Cl 2 / 59. BD*( 1) B 1 -Cl 3 2.68 0.38 0.029 27. LP ( 2)Cl 2 / 60. BD*( 1) B 1 -Cl 4 9.32 0.38 0.054 27. LP ( 2)Cl 2 / 61. BD*( 1) B 1 -Cl 5 2.00 0.38 0.025 28. LP ( 3)Cl 2 / 40. RY*( 3) B 1 0.66 0.78 0.021 28. LP ( 3)Cl 2 / 59. BD*( 1) B 1 -Cl 3 6.66 0.38 0.046 28. LP ( 3)Cl 2 / 61. BD*( 1) B 1 -Cl 5 7.33 0.38 0.048 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 8.42 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 0.91 0.78 0.024 30. LP ( 2)Cl 3 / 58. BD*( 1) B 1 -Cl 2 8.24 0.38 0.051 30. LP ( 2)Cl 3 / 61. BD*( 1) B 1 -Cl 5 5.48 0.38 0.042 31. LP ( 3)Cl 3 / 38. RY*( 1) B 1 0.65 0.78 0.020 31. LP ( 3)Cl 3 / 58. BD*( 1) B 1 -Cl 2 1.09 0.38 0.019 31. LP ( 3)Cl 3 / 60. BD*( 1) B 1 -Cl 4 9.06 0.38 0.053 31. LP ( 3)Cl 3 / 61. BD*( 1) B 1 -Cl 5 3.86 0.38 0.035 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 / 39. RY*( 2) B 1 0.94 0.78 0.024 33. LP ( 2)Cl 4 / 58. BD*( 1) B 1 -Cl 2 6.94 0.38 0.047 33. LP ( 2)Cl 4 / 61. BD*( 1) B 1 -Cl 5 7.07 0.38 0.047 34. LP ( 3)Cl 4 / 40. RY*( 3) B 1 0.89 0.78 0.024 34. LP ( 3)Cl 4 / 58. BD*( 1) B 1 -Cl 2 2.40 0.38 0.028 34. LP ( 3)Cl 4 / 59. BD*( 1) B 1 -Cl 3 9.34 0.38 0.054 34. LP ( 3)Cl 4 / 61. BD*( 1) B 1 -Cl 5 2.27 0.38 0.027 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 / 38. RY*( 1) B 1 0.86 0.78 0.023 36. LP ( 2)Cl 5 / 58. BD*( 1) B 1 -Cl 2 1.98 0.38 0.025 36. LP ( 2)Cl 5 / 59. BD*( 1) B 1 -Cl 3 2.71 0.38 0.029 36. LP ( 2)Cl 5 / 60. BD*( 1) B 1 -Cl 4 9.32 0.38 0.054 37. LP ( 3)Cl 5 / 40. RY*( 3) B 1 0.67 0.78 0.021 37. LP ( 3)Cl 5 / 58. BD*( 1) B 1 -Cl 2 7.36 0.38 0.048 37. LP ( 3)Cl 5 / 59. BD*( 1) B 1 -Cl 3 6.62 0.38 0.046 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 -0.54757 39(g) 2. BD ( 1) B 1 -Cl 3 1.99242 -0.54754 40(g) 3. BD ( 1) B 1 -Cl 4 1.99242 -0.54762 38(g) 4. BD ( 1) B 1 -Cl 5 1.99242 -0.54756 39(g) 5. CR ( 1) B 1 1.99986 -6.70310 6. CR ( 1)Cl 2 2.00000 -100.09204 7. CR ( 2)Cl 2 1.99976 -10.10749 39(v),40(v),41(v) 8. CR ( 3)Cl 2 1.99998 -7.02714 9. CR ( 4)Cl 2 1.99991 -7.03128 10. CR ( 5)Cl 2 1.99995 -7.02878 11. CR ( 1)Cl 3 2.00000 -100.09205 40(v) 12. CR ( 2)Cl 3 1.99976 -10.10743 40(v),38(v),41(v) 13. CR ( 3)Cl 3 1.99995 -7.02875 14. CR ( 4)Cl 3 1.99999 -7.02684 15. CR ( 5)Cl 3 1.99991 -7.03155 16. CR ( 1)Cl 4 2.00000 -100.09198 38(v) 17. CR ( 2)Cl 4 1.99976 -10.10757 38(v),41(v) 18. CR ( 3)Cl 4 1.99988 -7.03317 19. CR ( 4)Cl 4 1.99999 -7.02688 20. CR ( 5)Cl 4 1.99998 -7.02721 21. CR ( 1)Cl 5 2.00000 -100.09200 22. CR ( 2)Cl 5 1.99976 -10.10752 39(v),40(v),41(v) 23. CR ( 3)Cl 5 1.99998 -7.02721 24. CR ( 4)Cl 5 1.99991 -7.03127 25. CR ( 5)Cl 5 1.99996 -7.02872 26. LP ( 1)Cl 2 1.98554 -0.78371 39(v),40(v),41(v),38(v) 27. LP ( 2)Cl 2 1.94774 -0.14892 60(v),59(v),61(v),38(v) 28. LP ( 3)Cl 2 1.94774 -0.14892 61(v),59(v),40(v) 29. LP ( 1)Cl 3 1.98554 -0.78370 40(v),38(v),41(v) 30. LP ( 2)Cl 3 1.94775 -0.14892 58(v),61(v),39(v) 31. LP ( 3)Cl 3 1.94774 -0.14891 60(v),61(v),58(v),38(v) 32. LP ( 1)Cl 4 1.98554 -0.78371 38(v),41(v),40(v) 33. LP ( 2)Cl 4 1.94773 -0.14894 61(v),58(v),39(v) 34. LP ( 3)Cl 4 1.94772 -0.14893 59(v),58(v),61(v),40(v) 35. LP ( 1)Cl 5 1.98554 -0.78370 39(v),40(v),41(v),38(v) 36. LP ( 2)Cl 5 1.94774 -0.14892 60(v),59(v),58(v),38(v) 37. LP ( 3)Cl 5 1.94774 -0.14892 58(v),59(v),40(v) 38. RY*( 1) B 1 0.01741 0.63291 39. RY*( 2) B 1 0.01741 0.63291 40. RY*( 3) B 1 0.01741 0.63290 41. RY*( 4) B 1 0.00709 0.78806 42. RY*( 1)Cl 2 0.00133 0.75692 43. RY*( 2)Cl 2 0.00023 0.65354 44. RY*( 3)Cl 2 0.00023 0.65354 45. RY*( 4)Cl 2 0.00001 0.62336 46. RY*( 1)Cl 3 0.00133 0.75697 47. RY*( 2)Cl 3 0.00023 0.65353 48. RY*( 3)Cl 3 0.00023 0.65357 49. RY*( 4)Cl 3 0.00001 0.62337 50. RY*( 1)Cl 4 0.00132 0.75692 51. RY*( 2)Cl 4 0.00023 0.65354 52. RY*( 3)Cl 4 0.00023 0.65350 53. RY*( 4)Cl 4 0.00001 0.62336 54. RY*( 1)Cl 5 0.00133 0.75694 55. RY*( 2)Cl 5 0.00023 0.65355 56. RY*( 3)Cl 5 0.00023 0.65354 57. RY*( 4)Cl 5 0.00001 0.62334 58. BD*( 1) B 1 -Cl 2 0.11037 0.23598 61(g),59(g),60(g),42(g) 59. BD*( 1) B 1 -Cl 3 0.11037 0.23598 61(g),58(g),60(g),46(g) 60. BD*( 1) B 1 -Cl 4 0.11036 0.23599 59(g),61(g),58(g),50(g) 61. BD*( 1) B 1 -Cl 5 0.11037 0.23598 58(g),59(g),60(g),54(g) ------------------------------- Total Lewis 73.49202 ( 99.3135%) Valence non-Lewis 0.44147 ( 0.5966%) Rydberg non-Lewis 0.06651 ( 0.0899%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0037 0.0041 0.0048 2.5169 5.8525 14.8695 Low frequencies --- 178.3394 178.4659 262.8516 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 A A A Frequencies -- 178.3393 178.4659 262.8516 Red. masses -- 34.9688 34.9688 32.3511 Frc consts -- 0.6553 0.6562 1.3169 IR Inten -- 0.0001 0.0000 0.0026 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.28 -0.07 0.16 2 17 0.20 -0.29 0.36 0.45 0.03 -0.22 -0.25 0.30 -0.03 3 17 -0.42 0.04 -0.27 0.03 0.50 0.03 -0.29 0.08 -0.21 4 17 0.11 -0.04 -0.49 0.00 -0.50 0.04 0.60 0.09 0.03 5 17 0.11 0.29 0.39 -0.47 -0.03 0.15 -0.16 -0.44 0.16 4 5 6 A A A Frequencies -- 262.9881 263.0302 373.0595 Red. masses -- 32.3590 32.3673 34.9688 Frc consts -- 1.3186 1.3194 2.8674 IR Inten -- 0.0031 0.0038 0.0002 Atom AN X Y Z X Y Z X Y Z 1 5 0.12 0.30 -0.07 -0.14 0.11 0.28 0.00 0.00 0.00 2 17 0.02 0.25 0.46 0.28 0.41 0.05 -0.10 -0.41 -0.27 3 17 0.07 -0.32 -0.24 -0.35 -0.14 0.48 -0.27 -0.01 0.42 4 17 0.17 -0.32 0.14 -0.05 -0.13 -0.35 0.49 0.01 0.11 5 17 -0.30 0.30 -0.34 0.16 -0.18 -0.27 -0.12 0.41 -0.27 7 8 9 A A A Frequencies -- 644.3988 644.5600 645.0002 Red. masses -- 11.9077 11.9067 11.9063 Frc consts -- 2.9133 2.9145 2.9184 IR Inten -- 333.5021 333.3655 333.0266 Atom AN X Y Z X Y Z X Y Z 1 5 0.83 -0.52 0.06 0.50 0.82 0.20 -0.16 -0.14 0.96 2 17 -0.02 0.04 0.01 -0.04 -0.12 -0.07 0.00 -0.03 -0.06 3 17 -0.06 0.02 0.04 -0.03 -0.03 0.00 0.07 0.01 -0.13 4 17 -0.13 0.02 -0.03 -0.08 -0.03 -0.02 0.00 0.01 -0.04 5 17 -0.05 0.09 -0.05 -0.01 -0.08 0.02 -0.01 0.07 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Molecular mass: 150.88472 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1229.273241229.303371229.35849 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07046 0.07046 0.07045 Rotational constants (GHZ): 1.46814 1.46810 1.46803 Zero-point vibrational energy 20651.7 (Joules/Mol) 4.93587 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 256.59 256.77 378.18 378.38 378.44 (Kelvin) 536.75 927.14 927.38 928.01 Zero-point correction= 0.007866 (Hartree/Particle) Thermal correction to Energy= 0.014042 Thermal correction to Enthalpy= 0.014986 Thermal correction to Gibbs Free Energy= -0.023867 Sum of electronic and zero-point Energies= -1865.814967 Sum of electronic and thermal Energies= -1865.808791 Sum of electronic and thermal Enthalpies= -1865.807847 Sum of electronic and thermal Free Energies= -1865.846700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.812 19.265 81.773 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.944 Rotational 0.889 2.981 29.009 Vibrational 7.034 13.304 11.820 Vibration 1 0.629 1.869 2.346 Vibration 2 0.629 1.869 2.344 Vibration 3 0.670 1.741 1.643 Vibration 4 0.670 1.741 1.642 Vibration 5 0.670 1.741 1.642 Vibration 6 0.744 1.527 1.067 Q Log10(Q) Ln(Q) Total Bot 0.950478D+11 10.977942 25.277646 Total V=0 0.394419D+15 14.595958 33.608435 Vib (Bot) 0.267411D-02 -2.572820 -5.924138 Vib (Bot) 1 0.112687D+01 0.051874 0.119445 Vib (Bot) 2 0.112602D+01 0.051547 0.118692 Vib (Bot) 3 0.737900D+00 -0.132003 -0.303947 Vib (Bot) 4 0.737467D+00 -0.132258 -0.304534 Vib (Bot) 5 0.737333D+00 -0.132336 -0.304715 Vib (Bot) 6 0.486994D+00 -0.312476 -0.719503 Vib (V=0) 0.110967D+02 1.045195 2.406651 Vib (V=0) 1 0.173282D+01 0.238753 0.549748 Vib (V=0) 2 0.173204D+01 0.238558 0.549301 Vib (V=0) 3 0.139135D+01 0.143435 0.330271 Vib (V=0) 4 0.139099D+01 0.143323 0.330013 Vib (V=0) 5 0.139088D+01 0.143288 0.329934 Vib (V=0) 6 0.119797D+01 0.078446 0.180629 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.728489D+08 7.862423 18.103898 Rotational 0.487910D+06 5.688339 13.097886 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000050529 -0.000011646 -0.000012535 2 17 -0.000025811 -0.000015231 0.000016867 3 17 -0.000005952 0.000020735 0.000018673 4 17 -0.000014442 0.000025804 -0.000001520 5 17 -0.000004324 -0.000019663 -0.000021485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050529 RMS 0.000020955 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 0.15530 Y1 0.00010 0.15509 Z1 0.00004 -0.00003 0.15509 X2 -0.02741 -0.00810 0.01404 0.03681 Y2 -0.00804 -0.03308 0.01987 0.01605 0.04816 Z2 0.01395 0.01987 -0.05584 -0.02782 -0.03948 X3 -0.07314 0.00007 0.00004 -0.01821 -0.00675 Y3 -0.00007 -0.02156 0.00005 -0.00935 0.00152 Z3 0.00003 0.00003 -0.02179 0.01620 0.00482 X4 -0.02717 0.01608 0.00002 0.00440 -0.00140 Y4 0.01611 -0.06736 -0.00002 0.00126 -0.02112 Z4 0.00001 -0.00001 -0.02159 -0.00088 0.01697 X5 -0.02758 -0.00815 -0.01414 0.00441 0.00014 Y5 -0.00809 -0.03309 -0.01986 0.00014 0.00451 Z5 -0.01403 -0.01986 -0.05588 -0.00154 -0.00218 Z2 X3 Y3 Z3 X4 Z2 0.09362 X3 0.01167 0.12779 Y3 0.00481 -0.00007 0.02536 Z3 -0.00405 -0.00004 -0.00004 0.02559 X4 0.00066 -0.01826 0.01885 0.00000 0.03663 Y4 0.01261 0.01348 -0.00686 0.00000 -0.03212 Z4 -0.00405 0.00000 0.00000 0.00431 -0.00002 X5 0.00154 -0.01819 -0.00936 -0.01619 0.00440 Y5 0.00219 -0.00674 0.00153 -0.00481 -0.00141 Z5 -0.02968 -0.01167 -0.00481 -0.00406 -0.00066 Y4 Z4 X5 Y5 Z5 Y4 0.11646 Z4 0.00002 0.02539 X5 0.00127 0.00089 0.03696 Y5 -0.02112 -0.01698 0.01610 0.04818 Z5 -0.01261 -0.00406 0.02791 0.03947 0.09367 ITU= 0 Eigenvalues --- 0.04209 0.04215 0.08250 0.08261 0.08266 Eigenvalues --- 0.18417 0.21350 0.21356 0.21382 Angle between quadratic step and forces= 39.30 degrees. Linear search not attempted -- first point. TrRot= -0.000025 0.000008 0.000008 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.04349 0.00005 0.00000 0.00028 0.00025 -1.04324 Y1 1.04346 -0.00001 0.00000 -0.00009 -0.00008 1.04338 Z1 0.00000 -0.00001 0.00000 -0.00009 -0.00008 -0.00008 X2 0.16662 -0.00003 0.00000 -0.00014 -0.00017 0.16645 Y2 2.75517 -0.00002 0.00000 -0.00013 -0.00012 2.75505 Z2 -2.96458 0.00002 0.00000 0.00001 0.00002 -2.96456 X3 -4.67437 -0.00001 0.00000 0.00005 0.00002 -4.67434 Y3 1.04377 0.00002 0.00000 0.00022 0.00023 1.04400 Z3 0.00000 0.00002 0.00000 0.00004 0.00005 0.00005 X4 0.16672 -0.00001 0.00000 0.00013 0.00011 0.16683 Y4 -2.37966 0.00003 0.00000 0.00014 0.00015 -2.37951 Z4 0.00000 0.00000 0.00000 0.00004 0.00005 0.00005 X5 0.16662 0.00000 0.00000 -0.00019 -0.00021 0.16641 Y5 2.75517 -0.00002 0.00000 -0.00019 -0.00018 2.75499 Z5 2.96458 -0.00002 0.00000 -0.00004 -0.00003 2.96455 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.711206D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP26|Freq|RB3LYP|6-31G|B1Cl4(1-)|BW08|11-Mar-2011|0||# freq b3lyp/6-31g geom=connectivity pop=(full,nbo)||BCl4freq||-1,1|B,-0 .552193,0.552173,0.|Cl,0.088172,1.457971,-1.568788|Cl,-2.473568,0.5523 39,0.|Cl,0.088224,-1.259262,-0.000001|Cl,0.088172,1.457972,1.568789||V ersion=IA32W-G09RevB.01|State=1-A|HF=-1865.8228329|RMSD=9.535e-009|RMS F=2.095e-005|ZeroPoint=0.0078658|Thermal=0.0140422|Dipole=0.000093,-0. 0002506,-0.0000308|DipoleDeriv=1.7555575,-0.0005664,0.0001784,-0.00043 34,1.7566258,0.0001004,-0.000034,0.0001189,1.7562501,-0.5234861,-0.116 8186,0.2023335,-0.1169134,-0.6064372,0.2864309,0.202398,0.2864124,-0.9 372035,-1.1847964,0.0003862,-0.0001044,0.0004055,-0.4408099,-0.0000415 ,0.0000454,-0.0000334,-0.4406722,-0.5238033,0.2338754,0.0000095,0.2338 708,-1.1029035,-0.0000448,0.0000088,-0.0000186,-0.4410564,-0.5234717,- 0.1168766,-0.202417,-0.1169295,-0.6064753,-0.286445,-0.2024182,-0.2864 792,-0.9373179|Polar=47.9073563,-0.0017532,47.905201,-0.0004347,-0.000 4578,47.9061066|PG=C01 [X(B1Cl4)]|NImag=0||0.15529672,0.00009752,0.155 09097,0.00003859,-0.00003182,0.15509342,-0.02741176,-0.00810355,0.0140 3503,0.03680980,-0.00804292,-0.03307862,0.01986778,0.01604717,0.048164 13,0.01394640,0.01987106,-0.05583720,-0.02781790,-0.03947535,0.0936224 0,-0.07313510,0.00007275,0.00004075,-0.01820729,-0.00674556,0.01167207 ,0.12779054,-0.00006977,-0.02155637,0.00004679,-0.00934708,0.00152389, 0.00480677,-0.00007326,0.02536087,0.00003415,0.00002947,-0.02178634,0. 01620327,0.00482372,-0.00405159,-0.00004091,-0.00003881,0.02558674,-0. 02716646,0.01608202,0.00002369,0.00439813,-0.00140353,0.00066324,-0.01 826015,0.01884995,-0.00000240,0.03662512,0.01610615,-0.06736257,-0.000 02374,0.00126129,-0.02111824,0.01261160,0.01348430,-0.00685767,0.00000 047,-0.03211808,0.11646230,0.00001237,-0.00001279,-0.02159349,-0.00088 120,0.01696712,-0.00405286,0.00000225,-0.00000157,0.00430820,-0.000021 29,0.00002475,0.02539343,-0.02758341,-0.00814874,-0.01413806,0.0044111 2,0.00014484,0.00153618,-0.01818800,-0.00935984,-0.01619411,0.00440336 ,0.00126635,0.00088787,0.03695692,-0.00809098,-0.03309341,-0.01985901, 0.00014217,0.00450884,0.00218592,-0.00673823,0.00152928,-0.00481486,-0 .00141035,-0.02112382,-0.01697751,0.01609740,0.04817911,-0.01403151,-0 .01985592,-0.05587639,-0.00153920,-0.00218327,-0.02968075,-0.01167416, -0.00481318,-0.00405701,-0.00066324,-0.01261308,-0.00405528,0.02790811 ,0.03946546,0.09366943||-0.00005053,0.00001165,0.00001253,0.00002581,0 .00001523,-0.00001687,0.00000595,-0.00002074,-0.00001867,0.00001444,-0 .00002580,0.00000152,0.00000432,0.00001966,0.00002149|||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 2 minutes 9.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 18:33:40 2011.