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 16:15:49 2007 from ZDO HyperChem Input files from AOMix, revision 6.33 Molecule: Single Point, SemiEmpirical, molecule = C:\CDA\BH3CO-G98\BH3CO.hin. Details:AM1 Molecule Fr.1 Fr.2 # of basis functions: 15 7 8 # of alpha electrons: 8 3 5 # of beta electrons: 8 3 5 Employed spin model : R R R Alpha<->Beta FO swap: No No No MO-FO interaction diagram settings: 5.00 %, shifts: 0.00 0.00 eV. ALPHA-SPIN ORBITALS, 2 symmetry types: ------------------------------------------------------- Type 1: a1 1 2 3 6 UMO: 11 12 13 7 orbitals ( 4 are occupied) ------------------------------------------------------- Type 2: e 4 5 7 8 UMO: 9 10 14 15 8 orbitals ( 4 are occupied) --- ALPHA-SPIN ORBITALS --- Mol. Orbital Compositions in terms of dominant FO contributions ========================================================================= LUMO+6[#15, e 6.110 eV]= 98.6%L+3(1) 1.1%L+0(2) 0.2%L+2(1) LUMO+5[#14, e 6.110 eV]= 98.6%L+2(1) 1.1%L+1(2) 0.2%L+3(1) LUMO+4[#13, a1 5.253 eV]= 39.0%L+2(2) 37.1%L+1(1) 17.2%L+0(1) 4.7%H-0(2) 1.0%H-2(1) 0.9%H-3(2) LUMO+3[#12, a1 4.242 eV]= 60.0%L+1(1) 32.6%L+2(2) 7.2%L+0(1) 0.2%H-2(1) LUMO+2[#11, a1 2.195 eV]= 56.4%L+0(1) 27.8%L+2(2) 12.6%H-0(2) 1.6%L+1(1) 1.2%H-3(2) 0.4%H-2(1) LUMO+1[#10, e -0.117 eV]= 79.1%L+0(2) 16.5%L+1(2) 2.7%H-1(1) 0.8%L+3(1) 0.7%H-0(1) 0.2%L+2(1) LUMO+0[#9, e -0.117 eV]= 79.1%L+1(2) 16.5%L+0(2) 2.7%H-0(1) 0.8%L+2(1) 0.7%H-1(1) 0.2%L+3(1) HOMO-0[#8, e -11.072 eV]= 95.1%H-0(1) 3.2%L+1(2) 1.3%H-2(2) 0.2%H-1(1) HOMO-1[#7, e -11.072 eV]= 95.1%H-1(1) 3.2%L+0(2) 1.3%H-1(2) 0.2%H-0(1) HOMO-2[#6, a1 -14.111 eV]= 56.5%H-0(2) 26.4%H-2(1) 16.0%L+0(1) 1.0%L+1(1) HOMO-3[#5, e -18.589 eV]= 98.6%H-1(2) 1.2%H-1(1) HOMO-4[#4, e -18.589 eV]= 98.6%H-2(2) 1.2%H-0(1) HOMO-5[#3, a1 -21.044 eV]= 47.5%H-3(2) 36.0%H-2(1) 16.1%H-0(2) 0.3%L+2(2) HOMO-6[#2, a1 -26.314 eV]= 50.3%H-3(2) 35.8%H-2(1) 10.0%H-0(2) 3.0%L+0(1) 0.3%L+1(1) 0.2%H-4(2) 0.2%L+2(2) HOMO-7[#1, a1 -44.373 eV]= 99.6%H-4(2) 0.2%H-2(1) 0.1%L+0(1) VShift= -1.41 eV ******************** LONG LCFO-MO OUTPUT ******************** MO compositions in terms of fragment molecular orbitals (FOs) For omitted FOs, contributions are less than 0.1%. OC is the FO occupancy.The signs (+,-) after FO contributions indicate the signs of the corresponding LCFO-MO coefficients. *************************************************************** MO: 1 2 3 4 5 6 7 8 HOMO-7 HOMO-6 HOMO-5 HOMO-4 HOMO-3 HOMO-2 HOMO-1 HOMO E(eV): -44.37 -26.31 -21.04 -18.59 -18.59 -14.11 -11.07 -11.07 =========================== Fragment 1 ===================== Total: 0.34 39.18 36.03 1.30 1.30 43.41 95.45 95.45 SumOFO: 0.19 35.82 36.03 1.24 1.24 26.42 95.35 95.35 SumUFO: 0.15 3.36 0.00 0.06 0.06 16.99 0.10 0.10 FO# OC ------------------------------------------------------- 1 1: 0.19+ 35.82+ 36.03- 0.00 0.00 26.42+ 0.00 0.00 2 1: 0.00 0.00 0.00 0.03 1.22+ 0.00 95.13- 0.23+ 3 1: 0.00 0.00 0.00 1.22+ 0.03 0.00 0.23+ 95.13+ 4 0: 0.13+ 3.04+ 0.00 0.00 0.00 15.98- 0.00 0.00 5 0: 0.03 0.33- 0.00 0.00 0.00 1.02+ 0.00 0.00 =========================== Fragment 2 ===================== Total: 99.66 60.82 63.97 98.70 98.70 56.59 4.55 4.55 SumOFO: 99.66 60.58 63.68 98.62 98.62 56.53 1.33 1.33 SumUFO: 0.00 0.23 0.29 0.08 0.08 0.05 3.21 3.21 FO# OC ------------------------------------------------------- 1 1: 99.62+ 0.24- 0.03 0.00 0.00 0.00 0.00 0.00 2 1: 0.03 50.34+ 47.52+ 0.00 0.00 0.01 0.00 0.00 3 1: 0.00 0.00 0.00 98.61- 0.01 0.00 0.05 1.28+ 4 1: 0.00 0.00 0.00 0.01 98.61+ 0.00 1.28+ 0.05 5 1: 0.01 10.00- 16.13+ 0.00 0.00 56.52+ 0.00 0.00 6 0: 0.00 0.00 0.00 0.00 0.08 0.00 3.21- 0.00 7 0: 0.00 0.00 0.00 0.08 0.00 0.00 0.00 3.21+ 8 0: 0.00 0.23- 0.29+ 0.00 0.00 0.05 0.00 0.00 MO: 9 10 11 12 13 14 15 LUMO LUMO+1 LUMO+2 LUMO+3 LUMO+4 LUMO+5 LUMO+6 E(eV): -0.117 -0.117 2.195 4.242 5.253 6.110 6.110 =========================== Fragment 1 ===================== Total: 4.36 4.36 58.42 67.37 55.24 98.89 98.89 SumOFO: 3.38 3.38 0.43 0.16 0.95 0.02 0.02 SumUFO: 0.98 0.98 57.99 67.21 54.29 98.86 98.86 FO# OC ------------------------------------------------------- 1 1: 0.00 0.00 0.43+ 0.16- 0.95+ 0.00 0.00 2 1: 0.73- 2.65- 0.00 0.00 0.00 0.00 0.02 3 1: 2.65- 0.73+ 0.00 0.00 0.00 0.02 0.00 4 0: 0.00 0.00 56.38+ 7.25- 17.23+ 0.00 0.00 5 0: 0.00 0.00 1.60+ 59.97- 37.06- 0.00 0.00 6 0: 0.78+ 0.20- 0.00 0.00 0.00 98.64+ 0.23- 7 0: 0.20+ 0.78+ 0.00 0.00 0.00 0.23- 98.64- =========================== Fragment 2 ===================== Total: 95.64 95.64 41.58 32.63 44.76 1.11 1.11 SumOFO: 0.01 0.01 13.82 0.00 5.72 0.04 0.04 SumUFO: 95.63 95.63 27.76 32.62 39.04 1.07 1.07 FO# OC ------------------------------------------------------- 2 1: 0.00 0.00 1.18- 0.00 0.91- 0.00 0.00 5 1: 0.00 0.00 12.59+ 0.00 4.74+ 0.00 0.00 6 0: 16.50+ 79.13+ 0.00 0.00 0.00 0.01 1.06+ 7 0: 79.13+ 16.50- 0.00 0.00 0.00 1.06- 0.01 8 0: 0.00 0.00 27.76- 32.62- 39.04+ 0.00 0.00 FO Contributions (%) to occupied and unoccupied MOs. The sixth column in the output below indicates the FO occupancies * 100% in the molecule. ------------------------------------------------------------ Fr Orb Initial E(eV) Symmetry FO Contribution (%) to # # Occupancy -->OMOs -->UMOs ------------------------------------------------------------ 1 1 1 -21.66 na 98.45 1.55 1 2 1 -11.63 na 96.59 3.41 1 3 1 -11.63 na 96.59 3.41 1 4 0 0.69 na 19.14 80.86 1 5 0 3.52 na 1.38 98.63 1 6 0 5.60 na 0.16 99.84 1 7 0 5.60 na 0.16 99.84 2 1 1 -42.96 na 99.89 0.11 2 2 1 -22.10 na 97.90 2.09 2 3 1 -17.19 na 99.95 0.05 2 4 1 -17.19 na 99.95 0.05 2 5 1 -13.02 na 82.66 17.34 2 6 0 1.37 na 3.30 96.70 2 7 0 1.37 na 3.30 96.70 2 8 0 5.39 na 0.58 99.42 THE LCFO-MO MATRIX: MO: 1 2 3 4 5 6 7 8 HOMO-7 HOMO-6 HOMO-5 HOMO-4 HOMO-3 HOMO-2 HOMO-1 HOMO E(eV): -44.37 -26.31 -21.04 -18.59 -18.59 -14.11 -11.07 -11.07 =========================== Fragment 1 ===================== 1 1: 0.043 0.598 -0.600 0.000 0.000 0.514 0.000 0.000 2 1: 0.000 0.000 0.000 -0.016 0.110 0.000 -0.975 0.048 3 1: 0.000 0.000 0.000 0.110 0.016 0.000 0.048 0.975 4 0: 0.035 0.174 0.002 0.000 0.000 -0.400 0.000 0.000 5 0: -0.017 -0.057 -0.005 0.000 0.000 0.101 0.000 0.000 6 0: 0.000 0.000 0.000 0.024 0.004 0.000 0.001 0.031 7 0: 0.000 0.000 0.000 -0.004 0.024 0.000 -0.031 0.001 =========================== Fragment 2 ===================== 1 1: 0.998 -0.049 0.018 0.000 0.000 0.002 0.000 0.000 2 1: 0.018 0.710 0.689 0.000 0.000 0.009 0.000 0.000 3 1: 0.000 0.000 0.000 -0.993 0.011 0.000 0.023 0.113 4 1: 0.000 0.000 0.000 0.011 0.993 0.000 0.113 -0.023 5 1: -0.011 -0.316 0.402 0.000 0.000 0.752 0.000 0.000 6 0: 0.000 0.000 0.000 -0.006 0.028 0.000 -0.179 -0.001 7 0: 0.000 0.000 0.000 0.028 0.006 0.000 -0.001 0.179 8 0: 0.001 -0.048 0.054 0.000 0.000 0.023 0.000 0.000 MO: 9 10 11 12 13 14 15 LUMO LUMO+1 LUMO+2 LUMO+3 LUMO+4 LUMO+5 LUMO+6 E(eV): -0.117 -0.117 2.195 4.242 5.253 6.110 6.110 =========================== Fragment 1 ===================== 1 1: 0.000 0.000 0.066 -0.040 0.098 0.000 0.000 2 1: -0.085 -0.163 0.000 0.000 0.000 0.000 0.015 3 1: -0.163 0.085 0.000 0.000 0.000 -0.015 0.000 4 0: 0.000 0.000 0.751 -0.269 0.415 0.000 0.000 5 0: 0.000 0.000 0.127 -0.774 -0.609 0.000 0.000 6 0: 0.088 -0.044 0.000 0.000 0.000 0.993 -0.047 7 0: 0.044 0.088 0.000 0.000 0.000 -0.047 -0.993 =========================== Fragment 2 ===================== 1 1: 0.000 0.000 -0.021 -0.001 -0.025 0.000 0.000 2 1: 0.000 0.000 -0.109 0.001 -0.095 0.000 0.000 3 1: 0.008 -0.006 0.000 0.000 0.000 0.020 0.002 4 1: -0.006 -0.008 0.000 0.000 0.000 -0.002 0.020 5 1: 0.000 0.000 0.355 0.006 0.218 0.000 0.000 6 0: 0.406 0.890 0.000 0.000 0.000 0.009 0.103 7 0: 0.890 -0.406 0.000 0.000 0.000 -0.103 0.009 8 0: 0.000 0.000 -0.527 -0.571 0.625 0.000 0.000 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 occupied MOs, symmetry a1 OFOs: 98.5 280.5 UFOs: 20.5 0.6 FO contributions (%) to occupied MOs, symmetry e OFOs: 193.2 199.9 UFOs: 0.3 6.6 -------------------------------------------------------------- FO contributions (%) to all occupied MOs OFOs: 291.6 480.4 UFOs: 20.8 7.2 Sum%: 312.5 487.5 -------------------------------------------------------------- FO contributions (%) to unoccupied MOs, symmetry a1 OFOs: 1.5 19.5 UFOs: 179.5 99.4 FO contributions (%) to unoccupied MOs, symmetry e OFOs: 6.8 0.1 UFOs: 199.7 193.4 -------------------------------------------------------------- FO contributions (%) to all unoccupied MOs OFOs: 8.4 19.6 UFOs: 379.2 292.8 Sum%: 387.5 312.5 ============================================================== PL(1) - PL(2): 1.2 CT(2->1) - CT(1->2): 12.5; net charge donation of 0.249 electrons