AOMix-CDA Revision 2.13 (Copyright:S.I.Gorelsky,2003-2007) This software is provided under written license and may be used, copied, transmitted or stored only in accord with that license. ************************************************************************ Use of the AOMix-CDA program should be acknowledged in publications as: 1. S.I.Gorelsky, AOMix-CDA program, http://www.sg-chem.net/ 2. S.I.Gorelsky, S.Ghosh, E.I.Solomon, J.Am.Chem.Soc. 2006, 128, 278-290 ************************************************************************ Created Sun May 20 16:11:36 2007 from MPA Gaussian 98/03 Input files from AOMix, revision 6.33 %chk=BH3CO Molecule: CH3BO Details:#P HF/6-31G(D) TEST POP=FULL IOP(3/33=1) NOSYMM Molecule Fr.1 Fr.2 # of basis functions: 51 21 30 # of alpha electrons: 11 4 7 # of beta electrons: 11 4 7 charge: 0 0 0 Employed spin model : R R R Alpha<->Beta FO swap: No No No The (molecule = the sum of fragments) test: 0.00000 [OK] Electronic energy (a.u.) =================== E(a.u.) ===== G(SCRF, a.u.) ====================== Whole molecule -139.142411 0.000000 Sum of fragments -139.110150 0.000000 Fragment 1 -26.372364 0.000000 Fragment 2 -112.737786 0.000000 Interaction energy between the fragments (without the BSSE correction) ---------------------------------------------------------------------- Delta E(SCF)= -0.878 eV, -20.24 kcal mol-1 --- ALPHA-SPIN ORBITALS --- Alpha-spin MOs contributions to Mayer bond orders, 2(PA*S)(PA*S) 1 ------- 2 0.428 Alpha-spin MO compositions in terms of fragment orbitals, charge donation (CT) and electronic polarization (PL) terms: [see J. Am. Chem. Soc. 2006, 128 (1), 278-290 for details]. ============================================================== Fragment 1 2 ============================================================== FO contributions (%) to all occupied MOs OFOs: 390.4 680.5 UFOs: 21.1 8.0 Sum%: 411.5 688.5 -------------------------------------------------------------- FO contributions (%) to all unoccupied MOs OFOs: 9.6 19.5 UFOs: 1679.0 2292.0 Sum%: 1688.5 2311.5 ============================================================== PL(1) - PL(2): 1.5 CT(2->1) - CT(1->2): 11.5; net charge donation of 0.230 electrons Electron donation between fragments (<0.001e for any omitted MO) ================================================================ Please note that the donation values in the table below are evaluated according to the method of Dapprich and Frenking [J. Phys. Chem. 1995, v.99, p.9352] and include both charge donation and electronic polarization contributions [see J. Am. Chem. Soc. 2006, 128 (1), 278-290 for details]. ================================================================ Alpha MO 1->2 2->1 HOMO -9 (# 2) 0.000 0.001 HOMO -7 (# 4) -0.001 -0.013 HOMO -6 (# 5) -0.003 0.041 HOMO -5 (# 6) -0.020 0.038 HOMO -2 (# 9) 0.027 0.171 HOMO -1 (# 10) 0.044 -0.001 HOMO 0 (# 11) 0.044 -0.001 ----------------------------- Total over OMOs 0.091 0.236 ============================= TotalALPHA+BETA 0.182 0.471 Repulsion and residue (Delta) terms between fragments ===================================================== Alpha MO 1<->2 Delta HOMO -9 (# 2) 0.000 0.000 HOMO -7 (# 4) -0.003 0.000 HOMO -6 (# 5) 0.116 0.001 HOMO -5 (# 6) 0.107 0.000 HOMO -2 (# 9) -0.370 -0.001 HOMO -1 (# 10) -0.019 0.001 HOMO 0 (# 11) -0.019 0.001 ----------------------------- Total over OMOs -0.167 0.002 FRAGMENT POPULATIONS in the whole molecule calculated in the AO & FO basis sets --------------------------------------------------------------------------- ALPHA ORBITALS BETA ORBITALS TOTAL ALPHA-BETA(SPIN) Fragm - AO ---- FO - -- AO ---- FO - -- AO ---- FO - -- AO ---- FO - 1: 4.115 4.115 4.115 4.115 8.230 8.230 0.000 0.000 2: 6.885 6.885 6.885 6.885 13.770 13.770 0.000 0.000 ======== The largest coefficient in the wave function === alpha-spin LCAO-MO: 50(index= 42) c= 6.905 alpha-spin LCAO-FO: 39(index= 42) c= 5.966 alpha-spin LCFO-MO: 32(index= 28) c= 3.040 Mulliken populations of atomic orbitals in the isolated fragments, in the whole molecule, and their difference (molecule pop. minus fragment pop.) Notation: P = AO which is populated by more than 0.1 e- in the molecule D = AO which is de-populated by more than 0.1 e- in the molecule relative to the fragments ------------------------------------------------------------------------------- Alpha-spin AO Population Atomic Orbital Frg. Fragment Molecule (M-FR) ---------------- ---- ------------------------- 1 1s(B1) 1 0.999 0.999 0.000 2 2s(B1) 1 0.262 0.232 -0.030 d 3 2px(B1) 1 0.327 0.305 -0.022 d 4 2py(B1) 1 0.327 0.305 -0.022 d 5 2pz(B1) 1 0.006 0.172 0.166 P 6 3s(B1) 1 0.222 0.177 -0.045 d 7 3px(B1) 1 0.123 0.131 0.008 8 3py(B1) 1 0.123 0.131 0.008 9 3pz(B1) 1 -0.001 0.027 0.028 p 10 4xx(B1) 1 0.027 0.025 -0.002 11 4yy(B1) 1 0.027 0.025 -0.002 12 4zz(B1) 1 -0.004 0.011 0.015 p 13 4xy(B1) 1 0.008 0.007 -0.001 14 4xz(B1) 1 0.001 0.001 -0.001 15 4yz(B1) 1 0.001 0.000 -0.001 16 1s(H2) 1 0.255 0.251 -0.004 17 2s(H2) 1 0.263 0.272 0.009 18 1s(H3) 1 0.255 0.251 -0.004 19 2s(H3) 1 0.263 0.272 0.009 20 1s(H4) 1 0.255 0.251 -0.004 21 2s(H4) 1 0.263 0.272 0.009 22 1s(C5) 2 0.999 0.999 0.000 23 2s(C5) 2 0.407 0.404 -0.003 24 2px(C5) 2 0.160 0.182 0.022 p 25 2py(C5) 2 0.160 0.182 0.022 p 26 2pz(C5) 2 0.427 0.441 0.013 p 27 3s(C5) 2 0.480 0.308 -0.172 D 28 3px(C5) 2 0.068 0.085 0.017 p 29 3py(C5) 2 0.068 0.085 0.017 p 30 3pz(C5) 2 0.071 0.026 -0.045 d 31 4xx(C5) 2 -0.007 -0.011 -0.003 32 4yy(C5) 2 -0.007 -0.011 -0.003 33 4zz(C5) 2 0.014 0.025 0.010 p 34 4xy(C5) 2 0.000 0.000 0.000 35 4xz(C5) 2 0.014 0.016 0.001 36 4yz(C5) 2 0.014 0.016 0.001 37 1s(O6) 2 0.998 0.998 0.000 38 2s(O6) 2 0.469 0.466 -0.003 39 2px(O6) 2 0.449 0.453 0.004 40 2py(O6) 2 0.449 0.453 0.004 41 2pz(O6) 2 0.522 0.510 -0.012 d 42 3s(O6) 2 0.425 0.452 0.027 p 43 3px(O6) 2 0.302 0.293 -0.009 44 3py(O6) 2 0.302 0.293 -0.009 45 3pz(O6) 2 0.188 0.193 0.006 46 4xx(O6) 2 0.002 0.001 -0.001 47 4yy(O6) 2 0.002 0.001 -0.001 48 4zz(O6) 2 0.010 0.009 -0.001 49 4xy(O6) 2 0.000 0.000 0.000 50 4xz(O6) 2 0.007 0.008 0.001 51 4yz(O6) 2 0.007 0.008 0.001 Sum of the above: 11.000 11.000 0.000 Finished at Sun May 20 16:11:49 2007