Entering Link 1 = C:\G03W\l1.exe PID= 4868. 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 09-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\BCl3 final optimisation.chk --------------------------------------------- # opt b3lyp/lanl2mb pop=nbo geom=connectivity --------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1,7; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1,7; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1,7; 99/9=1/99; --------- BCl3final --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Cl 0. 1.77503 0. Cl 1.53722 -0.88751 0. Cl -1.53722 -0.88751 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.775 estimate D2E/DX2 ! ! R2 R(1,3) 1.775 estimate D2E/DX2 ! ! R3 R(1,4) 1.775 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 L(2,1,3,4,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.775028 0.000000 3 17 0 1.537219 -0.887514 0.000000 4 17 0 -1.537219 -0.887514 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.775028 0.000000 3 Cl 1.775028 3.074439 0.000000 4 Cl 1.775028 3.074439 3.074438 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] Deg. of freedom 1 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.775028 0.000000 3 17 0 -1.537219 -0.887514 0.000000 4 17 0 1.537219 -0.887514 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0579765 3.0579765 1.5289882 Standard basis: LANL2MB (5D, 7F) There are 8 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 17 basis functions, 51 primitive gaussians, 17 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 56.6048172816 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 17 RedAO= T NBF= 8 1 5 3 NBsUse= 17 1.00D-06 NBFU= 8 1 5 3 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-01 ExpMax= 4.88D+01 ExpMxC= 4.88D+01 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 (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1716221. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -69.4274091141 A.U. after 9 cycles Convg = 0.2892D-08 -V/T = 2.6990 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.87234 -0.93050 -0.87798 -0.87798 -0.54140 Alpha occ. eigenvalues -- -0.47720 -0.47720 -0.44045 -0.37362 -0.37362 Alpha occ. eigenvalues -- -0.37093 -0.37093 -0.34626 Alpha virt. eigenvalues -- -0.08697 0.06414 0.17198 0.17198 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.450673 0.348640 0.348640 0.348640 2 Cl 0.348640 6.916876 -0.048857 -0.048857 3 Cl 0.348640 -0.048857 6.916876 -0.048857 4 Cl 0.348640 -0.048857 -0.048857 6.916876 Mulliken atomic charges: 1 1 B 0.503407 2 Cl -0.167802 3 Cl -0.167802 4 Cl -0.167802 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.503407 2 Cl -0.167802 3 Cl -0.167802 4 Cl -0.167802 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 333.4477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3394 YY= -45.3394 ZZ= -40.0147 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7749 YY= -1.7749 ZZ= 3.5498 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.1492 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.1492 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.7553 YYYY= -386.7553 ZZZZ= -44.1290 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -128.9184 XXZZ= -71.2271 YYZZ= -71.2271 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.660481728157D+01 E-N=-2.588777601248D+02 KE= 4.086394763047D+01 Symmetry A1 KE= 2.901447055100D+01 Symmetry A2 KE= 1.832605926813D+00 Symmetry B1 KE= 6.636288324144D+00 Symmetry B2 KE= 3.380582828513D+00 ******************************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: BCl3final Storage needed: 965 in NPA, 1228 in NBO ( 6291389 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 2.00000 -6.84420 2 B 1 S Val( 2S) 0.74352 -0.24228 3 B 1 px Val( 2p) 0.56414 -0.05187 4 B 1 py Val( 2p) 0.56414 -0.05187 5 B 1 pz Val( 2p) 0.43292 -0.16348 6 Cl 2 S Val( 3S) 1.91809 -0.80059 7 Cl 2 px Val( 3p) 1.96765 -0.36818 8 Cl 2 py Val( 3p) 1.49032 -0.34782 9 Cl 2 pz Val( 3p) 1.85569 -0.36860 10 Cl 3 S Val( 3S) 1.91809 -0.80059 11 Cl 3 px Val( 3p) 1.60965 -0.35291 12 Cl 3 py Val( 3p) 1.84832 -0.36309 13 Cl 3 pz Val( 3p) 1.85569 -0.36860 14 Cl 4 S Val( 3S) 1.91809 -0.80059 15 Cl 4 px Val( 3p) 1.60965 -0.35291 16 Cl 4 py Val( 3p) 1.84832 -0.36309 17 Cl 4 pz Val( 3p) 1.85569 -0.36860 [ 30 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.69527 2.00000 2.30473 0.00000 4.30473 Cl 2 -0.23176 10.00000 7.23176 0.00000 17.23176 Cl 3 -0.23176 10.00000 7.23176 0.00000 17.23176 Cl 4 -0.23176 10.00000 7.23176 0.00000 17.23176 ======================================================================= * Total * 0.00000 32.00000 24.00000 0.00000 56.00000 Natural Population -------------------------------------------------------- Effective Core 30.00000 Core 2.00000 (100.0000% of 2) Valence 24.00000 (100.0000% of 24) Natural Minimal Basis 56.00000 (100.0000% of 56) Natural Rydberg Basis 0.00000 ( 0.0000% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.74)2p( 1.56) Cl 2 [core]3S( 1.92)3p( 5.31) Cl 3 [core]3S( 1.92)3p( 5.31) Cl 4 [core]3S( 1.92)3p( 5.31) 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 55.59475 0.40525 1 4 0 8 2 1 0.08 2(2) 1.90 55.59475 0.40525 1 4 0 8 2 1 0.08 3(1) 1.80 55.45044 0.54956 1 3 0 9 0 1 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 30.00000 Core 2.00000 (100.000% of 2) Valence Lewis 23.45044 ( 97.710% of 24) ================== ============================ Total Lewis 55.45044 ( 99.019% of 56) ----------------------------------------------------- Valence non-Lewis 0.54956 ( 0.981% of 56) Rydberg non-Lewis 0.00000 ( 0.000% of 56) ================== ============================ Total non-Lewis 0.54956 ( 0.981% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99412) BD ( 1) B 1 -Cl 2 ( 29.92%) 0.5470* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 0.0000 -0.8165 0.0000 ( 70.08%) 0.8371*Cl 2 s( 13.77%)p 6.26( 86.23%) -0.3710 0.0000 0.9286 0.0000 2. (1.99412) BD ( 1) B 1 -Cl 3 ( 29.92%) 0.5470* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 -0.7071 -0.4082 0.0000 ( 70.08%) 0.8371*Cl 3 s( 13.77%)p 6.26( 86.23%) 0.3710 0.8042 0.4643 0.0000 3. (1.99412) BD ( 1) B 1 -Cl 4 ( 29.92%) 0.5470* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 -0.7071 0.4082 0.0000 ( 70.08%) 0.8371*Cl 4 s( 13.77%)p 6.26( 86.23%) -0.3710 0.8042 -0.4643 0.0000 4. (2.00000) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 5. (0.43292) LP*( 1) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 6. (1.99936) LP ( 1)Cl 2 s( 86.23%)p 0.16( 13.77%) 0.9286 0.0000 0.3710 0.0000 7. (1.96765) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 1.0000 0.0000 0.0000 8. (1.85569) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 9. (1.99936) LP ( 1)Cl 3 s( 86.23%)p 0.16( 13.77%) 0.9286 -0.3213 -0.1855 0.0000 10. (1.96765) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.5000 0.8660 0.0000 11. (1.85569) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 12. (1.99936) LP ( 1)Cl 4 s( 86.23%)p 0.16( 13.77%) 0.9286 0.3213 -0.1855 0.0000 13. (1.96765) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.5000 0.8660 0.0000 14. (1.85569) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 15. (0.03888) BD*( 1) B 1 -Cl 2 ( 70.08%) 0.8371* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 0.0000 -0.8165 0.0000 ( 29.92%) -0.5470*Cl 2 s( 13.77%)p 6.26( 86.23%) -0.3710 0.0000 0.9286 0.0000 16. (0.03888) BD*( 1) B 1 -Cl 3 ( 70.08%) 0.8371* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 -0.7071 -0.4082 0.0000 ( 29.92%) -0.5470*Cl 3 s( 13.77%)p 6.26( 86.23%) 0.3710 0.8042 0.4643 0.0000 17. (0.03888) BD*( 1) B 1 -Cl 4 ( 70.08%) 0.8371* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 -0.7071 0.4082 0.0000 ( 29.92%) -0.5470*Cl 4 s( 13.77%)p 6.26( 86.23%) -0.3710 0.8042 -0.4643 0.0000 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 ======================================================================================== 5. LP*( 1) B 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2)Cl 3 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2)Cl 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 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 / 16. BD*( 1) B 1 -Cl 3 1.09 0.78 0.026 1. BD ( 1) B 1 -Cl 2 / 17. BD*( 1) B 1 -Cl 4 1.09 0.78 0.026 2. BD ( 1) B 1 -Cl 3 / 15. BD*( 1) B 1 -Cl 2 1.09 0.78 0.026 2. BD ( 1) B 1 -Cl 3 / 17. BD*( 1) B 1 -Cl 4 1.09 0.78 0.026 3. BD ( 1) B 1 -Cl 4 / 15. BD*( 1) B 1 -Cl 2 1.09 0.78 0.026 3. BD ( 1) B 1 -Cl 4 / 16. BD*( 1) B 1 -Cl 3 1.09 0.78 0.026 7. LP ( 2)Cl 2 / 16. BD*( 1) B 1 -Cl 3 6.11 0.49 0.049 7. LP ( 2)Cl 2 / 17. BD*( 1) B 1 -Cl 4 6.11 0.49 0.049 8. LP ( 3)Cl 2 / 5. LP*( 1) B 1 36.98 0.21 0.084 10. LP ( 2)Cl 3 / 15. BD*( 1) B 1 -Cl 2 6.11 0.49 0.049 10. LP ( 2)Cl 3 / 17. BD*( 1) B 1 -Cl 4 6.11 0.49 0.049 11. LP ( 3)Cl 3 / 5. LP*( 1) B 1 36.98 0.21 0.084 13. LP ( 2)Cl 4 / 15. BD*( 1) B 1 -Cl 2 6.11 0.49 0.049 13. LP ( 2)Cl 4 / 16. BD*( 1) B 1 -Cl 3 6.11 0.49 0.049 14. LP ( 3)Cl 4 / 5. LP*( 1) B 1 36.98 0.21 0.084 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BCl3) 1. BD ( 1) B 1 -Cl 2 1.99412 -0.65798 16(g),17(g) 2. BD ( 1) B 1 -Cl 3 1.99412 -0.65798 15(g),17(g) 3. BD ( 1) B 1 -Cl 4 1.99412 -0.65798 15(g),16(g) 4. CR ( 1) B 1 2.00000 -6.84420 5. LP*( 1) B 1 0.43292 -0.16348 6. LP ( 1)Cl 2 1.99936 -0.73076 7. LP ( 2)Cl 2 1.96765 -0.36818 16(v),17(v) 8. LP ( 3)Cl 2 1.85569 -0.36860 5(v) 9. LP ( 1)Cl 3 1.99936 -0.73076 10. LP ( 2)Cl 3 1.96765 -0.36818 15(v),17(v) 11. LP ( 3)Cl 3 1.85569 -0.36860 5(v) 12. LP ( 1)Cl 4 1.99936 -0.73076 13. LP ( 2)Cl 4 1.96765 -0.36818 15(v),16(v) 14. LP ( 3)Cl 4 1.85569 -0.36860 5(v) 15. BD*( 1) B 1 -Cl 2 0.03888 0.12499 16. BD*( 1) B 1 -Cl 3 0.03888 0.12499 17. BD*( 1) B 1 -Cl 4 0.03888 0.12499 ------------------------------- Total Lewis 55.45044 ( 99.0186%) Valence non-Lewis 0.54956 ( 0.9814%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 17 -0.000000005 0.049401432 0.000000000 3 17 0.042782898 -0.024700712 0.000000000 4 17 -0.042782893 -0.024700720 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.049401432 RMS 0.024700716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049401432 RMS 0.032340829 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.28187 R2 0.00000 0.28187 R3 0.00000 0.00000 0.28187 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.25000 A4 0.00000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28187 0.28187 Eigenvalues --- 0.281871000.00000 RFO step: Lambda=-2.39413153D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10575452 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35432 0.04940 0.00000 0.16154 0.16154 3.51586 R2 3.35432 0.04940 0.00000 0.16154 0.16154 3.51586 R3 3.35432 0.04940 0.00000 0.16154 0.16154 3.51586 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.049401 0.000450 NO RMS Force 0.032341 0.000300 NO Maximum Displacement 0.161543 0.001800 NO RMS Displacement 0.105755 0.001200 NO Predicted change in Energy=-1.290782D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.860513 0.000000 3 17 0 1.611251 -0.930256 0.000000 4 17 0 -1.611251 -0.930257 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.860513 0.000000 3 Cl 1.860513 3.222503 0.000000 4 Cl 1.860513 3.222503 3.222503 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] Deg. of freedom 1 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.860513 0.000000 3 17 0 1.611251 -0.930256 0.000000 4 17 0 -1.611251 -0.930256 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7834234 2.7834234 1.3917117 Standard basis: LANL2MB (5D, 7F) There are 8 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 17 basis functions, 51 primitive gaussians, 17 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 54.0040037856 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 17 RedAO= T NBF= 8 1 5 3 NBsUse= 17 1.00D-06 NBFU= 8 1 5 3 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (?A) (?A) (E") (E") (?A) Virtual (A2") (?A) (?A) (?A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-01 ExpMax= 4.88D+01 ExpMxC= 4.88D+01 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 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 integrals in memory in canonical form, NReq= 1716221. Integral accuracy reduced to 1.0D-05 until final iterations. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -69.4392410549 A.U. after 11 cycles Convg = 0.8124D-08 -V/T = 2.7047 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.002505019 0.000000000 3 17 0.002169410 -0.001252509 0.000000000 4 17 -0.002169410 -0.001252510 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002505019 RMS 0.001252510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002505019 RMS 0.001639920 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.17D-01 RLast= 2.80D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.28468 R2 0.00281 0.28468 R3 0.00281 0.00281 0.28468 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.25000 A4 0.00000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28187 0.28187 Eigenvalues --- 0.290301000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.06696. Iteration 1 RMS(Cart)= 0.00708080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51586 0.00251 0.01082 0.00000 0.01082 3.52668 R2 3.51586 0.00251 0.01082 0.00000 0.01082 3.52668 R3 3.51586 0.00251 0.01082 0.00000 0.01082 3.52668 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002505 0.000450 NO RMS Force 0.001640 0.000300 NO Maximum Displacement 0.010816 0.001800 NO RMS Displacement 0.007081 0.001200 NO Predicted change in Energy=-3.034056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.866236 0.000000 3 17 0 1.616208 -0.933118 0.000000 4 17 0 -1.616208 -0.933118 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.866236 0.000000 3 Cl 1.866236 3.232416 0.000000 4 Cl 1.866236 3.232416 3.232416 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] Deg. of freedom 1 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.866236 0.000000 3 17 0 1.616208 -0.933118 0.000000 4 17 0 -1.616208 -0.933118 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7663764 2.7663764 1.3831882 Standard basis: LANL2MB (5D, 7F) There are 8 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 17 basis functions, 51 primitive gaussians, 17 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 53.8383767792 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 17 RedAO= T NBF= 8 1 5 3 NBsUse= 17 1.00D-06 NBFU= 8 1 5 3 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') 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 integrals in memory in canonical form, NReq= 1716221. SCF Done: E(RB+HF-LYP) = -69.4392812104 A.U. after 7 cycles Convg = 0.8645D-10 -V/T = 2.7049 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 17 0.000000000 -0.000018637 0.000000000 3 17 -0.000016141 0.000009319 0.000000000 4 17 0.000016141 0.000009319 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018637 RMS 0.000009319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018637 RMS 0.000012201 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.32D+00 RLast= 1.87D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26569 R2 -0.01618 0.26569 R3 -0.01618 -0.01618 0.26569 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.25000 A4 0.00000 0.25000 Eigenvalues --- 0.23332 0.25000 0.25000 0.25000 0.28187 Eigenvalues --- 0.281871000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.00749. Iteration 1 RMS(Cart)= 0.00005300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52668 -0.00002 -0.00008 0.00000 -0.00008 3.52659 R2 3.52668 -0.00002 -0.00008 0.00000 -0.00008 3.52659 R3 3.52668 -0.00002 -0.00008 0.00000 -0.00008 3.52659 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000081 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.232683D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8662 -DE/DX = 0.0 ! ! R2 R(1,3) 1.8662 -DE/DX = 0.0 ! ! R3 R(1,4) 1.8662 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! A4 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.866236 0.000000 3 17 0 1.616208 -0.933118 0.000000 4 17 0 -1.616208 -0.933118 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.866236 0.000000 3 Cl 1.866236 3.232416 0.000000 4 Cl 1.866236 3.232416 3.232416 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] Deg. of freedom 1 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.866236 0.000000 3 17 0 1.616208 -0.933118 0.000000 4 17 0 -1.616208 -0.933118 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7663764 2.7663764 1.3831882 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.87184 -0.90299 -0.86218 -0.86218 -0.53753 Alpha occ. eigenvalues -- -0.46278 -0.46278 -0.41956 -0.36775 -0.36775 Alpha occ. eigenvalues -- -0.36549 -0.36549 -0.34594 Alpha virt. eigenvalues -- -0.09837 -0.00687 0.11494 0.11494 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.456167 0.326502 0.326502 0.326502 2 Cl 0.326502 6.930917 -0.034655 -0.034655 3 Cl 0.326502 -0.034655 6.930917 -0.034655 4 Cl 0.326502 -0.034655 -0.034655 6.930917 Mulliken atomic charges: 1 1 B 0.564326 2 Cl -0.188109 3 Cl -0.188109 4 Cl -0.188109 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.564326 2 Cl -0.188109 3 Cl -0.188109 4 Cl -0.188109 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 358.8432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.5990 YY= -45.5990 ZZ= -40.1540 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8150 YY= -1.8150 ZZ= 3.6300 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.9631 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.9631 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -421.1140 YYYY= -421.1140 ZZZZ= -44.3435 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -140.3713 XXZZ= -77.4799 YYZZ= -77.4799 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.383837677923D+01 E-N=-2.535351819484D+02 KE= 4.072844673806D+01 Symmetry A1 KE= 2.895613890575D+01 Symmetry A2 KE= 1.822025047884D+00 Symmetry B1 KE= 6.546699793793D+00 Symmetry B2 KE= 3.403582990624D+00 ******************************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: BCl3final Storage needed: 965 in NPA, 1228 in NBO ( 6291389 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 2.00000 -6.85191 2 B 1 S Val( 2S) 0.80284 -0.28561 3 B 1 px Val( 2p) 0.51458 -0.06332 4 B 1 py Val( 2p) 0.51458 -0.06332 5 B 1 pz Val( 2p) 0.36555 -0.15708 6 Cl 2 S Val( 3S) 1.94041 -0.80617 7 Cl 2 px Val( 3p) 1.97060 -0.36320 8 Cl 2 py Val( 3p) 1.47832 -0.34947 9 Cl 2 pz Val( 3p) 1.87815 -0.36395 10 Cl 3 S Val( 3S) 1.94041 -0.80617 11 Cl 3 px Val( 3p) 1.60139 -0.35290 12 Cl 3 py Val( 3p) 1.84753 -0.35977 13 Cl 3 pz Val( 3p) 1.87815 -0.36395 14 Cl 4 S Val( 3S) 1.94041 -0.80617 15 Cl 4 px Val( 3p) 1.60139 -0.35290 16 Cl 4 py Val( 3p) 1.84753 -0.35977 17 Cl 4 pz Val( 3p) 1.87815 -0.36395 [ 30 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.80246 2.00000 2.19754 0.00000 4.19754 Cl 2 -0.26749 10.00000 7.26749 0.00000 17.26749 Cl 3 -0.26749 10.00000 7.26749 0.00000 17.26749 Cl 4 -0.26749 10.00000 7.26749 0.00000 17.26749 ======================================================================= * Total * 0.00000 32.00000 24.00000 0.00000 56.00000 Natural Population -------------------------------------------------------- Effective Core 30.00000 Core 2.00000 (100.0000% of 2) Valence 24.00000 (100.0000% of 24) Natural Minimal Basis 56.00000 (100.0000% of 56) Natural Rydberg Basis 0.00000 ( 0.0000% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.80)2p( 1.39) Cl 2 [core]3S( 1.94)3p( 5.33) Cl 3 [core]3S( 1.94)3p( 5.33) Cl 4 [core]3S( 1.94)3p( 5.33) 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 55.62576 0.37424 1 4 0 8 2 1 0.04 2(2) 1.90 55.62576 0.37424 1 4 0 8 2 1 0.04 3(1) 1.80 55.50392 0.49608 1 3 0 9 0 1 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 30.00000 Core 2.00000 (100.000% of 2) Valence Lewis 23.50392 ( 97.933% of 24) ================== ============================ Total Lewis 55.50392 ( 99.114% of 56) ----------------------------------------------------- Valence non-Lewis 0.49608 ( 0.886% of 56) Rydberg non-Lewis 0.00000 ( 0.000% of 56) ================== ============================ Total non-Lewis 0.49608 ( 0.886% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98679) BD ( 1) B 1 -Cl 2 ( 29.19%) 0.5402* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 0.0000 -0.8165 0.0000 ( 70.81%) 0.8415*Cl 2 s( 10.13%)p 8.87( 89.87%) -0.3182 0.0000 0.9480 0.0000 2. (1.98679) BD ( 1) B 1 -Cl 3 ( 29.19%) 0.5402* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 -0.7071 0.4082 0.0000 ( 70.81%) 0.8415*Cl 3 s( 10.13%)p 8.87( 89.87%) -0.3182 0.8210 -0.4740 0.0000 3. (1.98679) BD ( 1) B 1 -Cl 4 ( 29.19%) 0.5402* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 -0.7071 -0.4082 0.0000 ( 70.81%) 0.8415*Cl 4 s( 10.13%)p 8.87( 89.87%) 0.3182 0.8210 0.4740 0.0000 4. (2.00000) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 5. (0.36555) LP*( 1) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 6. (1.99909) LP ( 1)Cl 2 s( 89.87%)p 0.11( 10.13%) 0.9480 0.0000 0.3182 0.0000 7. (1.97060) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 1.0000 0.0000 0.0000 8. (1.87815) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 9. (1.99909) LP ( 1)Cl 3 s( 89.87%)p 0.11( 10.13%) 0.9480 0.2756 -0.1591 0.0000 10. (1.97060) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.5000 0.8660 0.0000 11. (1.87815) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 12. (1.99909) LP ( 1)Cl 4 s( 89.87%)p 0.11( 10.13%) 0.9480 -0.2756 -0.1591 0.0000 13. (1.97060) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.5000 0.8660 0.0000 14. (1.87815) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 15. (0.04351) BD*( 1) B 1 -Cl 2 ( 70.81%) 0.8415* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 0.0000 -0.8165 0.0000 ( 29.19%) -0.5402*Cl 2 s( 10.13%)p 8.87( 89.87%) -0.3182 0.0000 0.9480 0.0000 16. (0.04351) BD*( 1) B 1 -Cl 3 ( 70.81%) 0.8415* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 -0.7071 0.4082 0.0000 ( 29.19%) -0.5402*Cl 3 s( 10.13%)p 8.87( 89.87%) -0.3182 0.8210 -0.4740 0.0000 17. (0.04351) BD*( 1) B 1 -Cl 4 ( 70.81%) 0.8415* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 -0.7071 -0.4082 0.0000 ( 29.19%) -0.5402*Cl 4 s( 10.13%)p 8.87( 89.87%) 0.3182 0.8210 0.4740 0.0000 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 ======================================================================================== 5. LP*( 1) B 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2)Cl 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2)Cl 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 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 / 16. BD*( 1) B 1 -Cl 3 2.27 0.67 0.035 1. BD ( 1) B 1 -Cl 2 / 17. BD*( 1) B 1 -Cl 4 2.27 0.67 0.035 2. BD ( 1) B 1 -Cl 3 / 15. BD*( 1) B 1 -Cl 2 2.27 0.67 0.035 2. BD ( 1) B 1 -Cl 3 / 17. BD*( 1) B 1 -Cl 4 2.27 0.67 0.035 3. BD ( 1) B 1 -Cl 4 / 15. BD*( 1) B 1 -Cl 2 2.27 0.67 0.035 3. BD ( 1) B 1 -Cl 4 / 16. BD*( 1) B 1 -Cl 3 2.27 0.67 0.035 7. LP ( 2)Cl 2 / 16. BD*( 1) B 1 -Cl 3 4.87 0.43 0.041 7. LP ( 2)Cl 2 / 17. BD*( 1) B 1 -Cl 4 4.87 0.43 0.041 8. LP ( 3)Cl 2 / 5. LP*( 1) B 1 27.36 0.21 0.072 10. LP ( 2)Cl 3 / 15. BD*( 1) B 1 -Cl 2 4.87 0.43 0.041 10. LP ( 2)Cl 3 / 17. BD*( 1) B 1 -Cl 4 4.87 0.43 0.041 11. LP ( 3)Cl 3 / 5. LP*( 1) B 1 27.36 0.21 0.072 13. LP ( 2)Cl 4 / 15. BD*( 1) B 1 -Cl 2 4.87 0.43 0.041 13. LP ( 2)Cl 4 / 16. BD*( 1) B 1 -Cl 3 4.87 0.43 0.041 14. LP ( 3)Cl 4 / 5. LP*( 1) B 1 27.36 0.21 0.072 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BCl3) 1. BD ( 1) B 1 -Cl 2 1.98679 -0.60701 16(g),17(g) 2. BD ( 1) B 1 -Cl 3 1.98679 -0.60701 15(g),17(g) 3. BD ( 1) B 1 -Cl 4 1.98679 -0.60701 15(g),16(g) 4. CR ( 1) B 1 2.00000 -6.85191 5. LP*( 1) B 1 0.36555 -0.15708 6. LP ( 1)Cl 2 1.99909 -0.74919 7. LP ( 2)Cl 2 1.97060 -0.36320 16(v),17(v) 8. LP ( 3)Cl 2 1.87815 -0.36395 5(v) 9. LP ( 1)Cl 3 1.99909 -0.74919 10. LP ( 2)Cl 3 1.97060 -0.36320 15(v),17(v) 11. LP ( 3)Cl 3 1.87815 -0.36395 5(v) 12. LP ( 1)Cl 4 1.99909 -0.74919 13. LP ( 2)Cl 4 1.97060 -0.36320 15(v),16(v) 14. LP ( 3)Cl 4 1.87815 -0.36395 5(v) 15. BD*( 1) B 1 -Cl 2 0.04351 0.06313 16. BD*( 1) B 1 -Cl 3 0.04351 0.06313 17. BD*( 1) B 1 -Cl 4 0.04351 0.06313 ------------------------------- Total Lewis 55.50392 ( 99.1141%) Valence non-Lewis 0.49608 ( 0.8859%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2MB|B1Cl3|PCUSER|09-Mar-2011|0||# opt b3l yp/lanl2mb pop=nbo geom=connectivity||BCl3final||0,1|B,0.,0.,0.|Cl,-0. 000000179,1.866236347,0.|Cl,1.6162081755,-0.9331180185,0.|Cl,-1.616207 9965,-0.9331183285,0.||Version=IA32W-G03RevE.01|State=1-A1'|HF=-69.439 2812|RMSD=8.645e-011|RMSF=9.319e-006|Thermal=0.|Dipole=0.,0.,0.|PG=D03 H [O(B1),3C2(Cl1)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 09 16:31:18 2011.