generalized constants for angle 1 2 4 22 (type 59 31 35 20) are used 0.000 0.000 0.000 atom # 1 mmtype 59 charge: -0.183 atom # 2 mmtype 31 charge: 0.715 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 35 charge: -0.050 atom # 6 mmtype 59 charge: -0.183 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 1 charge: 0.107 atom # 17 mmtype 1 charge: 0.000 atom # 18 mmtype 1 charge: 0.000 atom # 19 mmtype 1 charge: 0.000 atom # 20 mmtype 1 charge: 0.000 atom # 21 mmtype 5 charge: 0.038 atom # 22 mmtype 20 charge: -0.100 atom # 23 mmtype 20 charge: -0.100 atom # 24 mmtype 20 charge: -0.100 atom # 25 mmtype 20 charge: -0.100 atom # 26 mmtype 5 charge: 0.000 atom # 27 mmtype 5 charge: 0.000 atom # 28 mmtype 5 charge: 0.000 atom # 29 mmtype 5 charge: 0.000 atom # 30 mmtype 5 charge: 0.000 atom # 31 mmtype 5 charge: 0.000 atom # 32 mmtype 5 charge: 0.000 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 atom # 39 mmtype 5 charge: 0.000 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 atom # 45 mmtype 5 charge: 0.000 atom # 46 mmtype 5 charge: 0.000 atom # 47 mmtype 5 charge: 0.000 atom # 48 mmtype 5 charge: 0.000 atom # 49 mmtype 5 charge: 0.000 atom # 50 mmtype 5 charge: 0.000 atom # 51 mmtype 5 charge: 0.000 atom # 52 mmtype 5 charge: 0.000 atom # 53 mmtype 5 charge: 0.000 atom # 54 mmtype 5 charge: 0.000 atom # 55 mmtype 5 charge: 0.000 atom # 56 mmtype 5 charge: 0.000 MMX Energy 5.80 STR 1.82 BND 6.69 S-B -0.23 TOR -11.37 VDW 1.00 DIP/CHRG 7.89 Dipole Moment 1.40 Heat of Formation 0.000 kcal/mole; Strain Energy 0.000 start 1 0 * * * * * Energy is minimized within 0.0084 kcal * * * * * * * * * * MM2 energy is 5.8020 kcal/mol * * * * * Accumulated movement is 0.0007 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 4 does not have programmed enthalpy increments. * * * * * error - bond 16- 5 does not have programmed enthalpy increments. 11 C-C SP3-SP3 -0.004 -0.044 -180.400 31 C-H ALIPHATIC -3.205 -99.355 399.900 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 3 NEO (ALKANE) -0.707 -2.121 9 C(SP3)-METHYL -1.510 -13.590 ---------------- --------------- be = -118.145 s = 219.000 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -109.943 Strain Energy (energy+environment corrs.)= -2.178 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 5.80 STR 1.82 BND 6.69 S-B -0.23 TOR -11.37 VDW 1.00 DIP/CHRG 7.89 Dipole Moment 1.39 Incomplete heat of formation -109.943 kcal/mole end 1 generalized constants for angle 1 2 4 22 (type 54 31 35 20) are used 0.000 0.000 0.000 atom # 1 mmtype 54 charge: -0.156 atom # 2 mmtype 31 charge: 0.661 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 35 charge: -0.050 atom # 6 mmtype 54 charge: -0.156 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 1 charge: 0.107 atom # 17 mmtype 1 charge: 0.000 atom # 18 mmtype 1 charge: 0.000 atom # 19 mmtype 1 charge: 0.000 atom # 20 mmtype 1 charge: 0.000 atom # 21 mmtype 5 charge: 0.038 atom # 22 mmtype 20 charge: -0.100 atom # 23 mmtype 20 charge: -0.100 atom # 24 mmtype 20 charge: -0.100 atom # 25 mmtype 20 charge: -0.100 atom # 26 mmtype 5 charge: 0.000 atom # 27 mmtype 5 charge: 0.000 atom # 28 mmtype 5 charge: 0.000 atom # 29 mmtype 5 charge: 0.000 atom # 30 mmtype 5 charge: 0.000 atom # 31 mmtype 5 charge: 0.000 atom # 32 mmtype 5 charge: 0.000 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 atom # 39 mmtype 5 charge: 0.000 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 atom # 45 mmtype 5 charge: 0.000 atom # 46 mmtype 5 charge: 0.000 atom # 47 mmtype 5 charge: 0.000 atom # 48 mmtype 5 charge: 0.000 atom # 49 mmtype 5 charge: 0.000 atom # 50 mmtype 5 charge: 0.000 atom # 51 mmtype 5 charge: 0.000 atom # 52 mmtype 5 charge: 0.000 atom # 53 mmtype 5 charge: 0.000 atom # 54 mmtype 5 charge: 0.000 atom # 55 mmtype 5 charge: 0.000 atom # 56 mmtype 5 charge: 0.000 MMX Energy 26.25 STR 2.27 BND 7.76 S-B -0.79 TOR 10.63 VDW -0.40 DIP/CHRG 6.78 Dipole Moment 1.35 Heat of Formation -109.943 kcal/mole; Strain Energy -2.178 start 2 0 * * * * * Energy is minimized within 0.0084 kcal * * * * * * * * * * MM2 energy is 26.2482 kcal/mol * * * * * Accumulated movement is 0.0006 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 4 does not have programmed enthalpy increments. * * * * * error - bond 16- 5 does not have programmed enthalpy increments. 11 C-C SP3-SP3 -0.004 -0.044 -180.400 31 C-H ALIPHATIC -3.205 -99.355 399.900 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 3 NEO (ALKANE) -0.707 -2.121 9 C(SP3)-METHYL -1.510 -13.590 ---------------- --------------- be = -118.145 s = 219.000 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -89.497 Strain Energy (energy+environment corrs.)= 18.268 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 26.25 STR 2.27 BND 7.76 S-B -0.79 TOR 10.63 VDW -0.40 DIP/CHRG 6.78 Dipole Moment 1.35 Incomplete heat of formation -89.497 kcal/mole end 2 The following torsional parameters are read in (* for 4-membered ring) atom type nos. v1 v2 v3 1 2 31 14 0.000 2.700 0.000 5 2 31 14 0.000 5.400 0.000 1 2 31 60 0.000 3.930 0.000 5 2 31 60 0.000 1.970 0.000 2 2 31 60 0.000 5.380 0.000 60 31 35 1 0.000 -1.000 0.000 60 31 58 1 0.000 1.000 0.000 generalized constants for angle 1 2 4 22 (type 60 31 35 20) are used 0.000 0.000 0.000 The following stretching parameters are read in bond type k(s) l(0) l(t2) 31 - 60 3.000 2.7000 0.0000 atom # 1 mmtype 60 charge: 0.200 atom # 2 mmtype 31 charge: 0.656 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 35 charge: -0.050 atom # 6 mmtype 60 charge: 0.200 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 1 charge: 0.107 atom # 17 mmtype 1 charge: 0.000 atom # 18 mmtype 1 charge: 0.000 atom # 19 mmtype 1 charge: 0.000 atom # 20 mmtype 1 charge: 0.000 atom # 21 mmtype 5 charge: 0.038 atom # 22 mmtype 20 charge: -0.100 atom # 23 mmtype 20 charge: -0.100 atom # 24 mmtype 20 charge: -0.100 atom # 25 mmtype 20 charge: -0.100 atom # 26 mmtype 5 charge: 0.000 atom # 27 mmtype 5 charge: 0.000 atom # 28 mmtype 5 charge: 0.000 atom # 29 mmtype 5 charge: 0.000 atom # 30 mmtype 5 charge: 0.000 atom # 31 mmtype 5 charge: 0.000 atom # 32 mmtype 5 charge: 0.000 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 atom # 39 mmtype 5 charge: 0.000 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 atom # 45 mmtype 5 charge: 0.000 atom # 46 mmtype 5 charge: 0.000 atom # 47 mmtype 5 charge: 0.000 atom # 48 mmtype 5 charge: 0.000 atom # 49 mmtype 5 charge: 0.000 atom # 50 mmtype 5 charge: 0.000 atom # 51 mmtype 5 charge: 0.000 atom # 52 mmtype 5 charge: 0.000 atom # 53 mmtype 5 charge: 0.000 atom # 54 mmtype 5 charge: 0.000 atom # 55 mmtype 5 charge: 0.000 atom # 56 mmtype 5 charge: 0.000 The following vdw parameters are read in atom type epsilon radius lpde ihtyp ihdonr 60 2.320 0.4240 0 0 0 The following bending parameters are read in (* for 4-membered ring) (+ for 3-membered ring) atom types k(b) theta(0) ed. type 2 31 60 0.350 95.000 0 14 31 60 0.250 90.000 0 60 31 60 0.450 178.000 0 35 31 60 0.210 89.000 0 58 31 60 0.400 177.000 0 MMX Energy 17.30 STR 1.89 BND 6.69 S-B -0.31 TOR 8.21 VDW 4.16 DIP/CHRG -3.34 Dipole Moment 0.92 Heat of Formation -89.497 kcal/mole; Strain Energy 18.268 start 3 0 * * * * * Energy is minimized within 0.0084 kcal * * * * * * * * * * MM2 energy is 17.2743 kcal/mol * * * * * Accumulated movement is 0.0043 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 4 does not have programmed enthalpy increments. * * * * * error - bond 16- 5 does not have programmed enthalpy increments. 11 C-C SP3-SP3 -0.004 -0.044 -180.400 31 C-H ALIPHATIC -3.205 -99.355 399.900 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 3 NEO (ALKANE) -0.707 -2.121 9 C(SP3)-METHYL -1.510 -13.590 ---------------- --------------- be = -118.145 s = 219.000 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -98.471 Strain Energy (energy+environment corrs.)= 9.294 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 17.27 STR 1.87 BND 6.70 S-B -0.29 TOR 8.22 VDW 4.12 DIP/CHRG -3.35 Dipole Moment 0.90 Incomplete heat of formation -98.471 kcal/mole end 3 generalized constants for angle 1 2 4 18 (type 59 31 35 20) are used 0.000 0.000 0.000 atom # 1 mmtype 59 charge: -0.183 atom # 2 mmtype 31 charge: 0.715 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 35 charge: -0.050 atom # 6 mmtype 59 charge: -0.183 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.107 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 1 charge: 0.000 atom # 17 mmtype 5 charge: 0.038 atom # 18 mmtype 20 charge: -0.100 atom # 19 mmtype 20 charge: -0.100 atom # 20 mmtype 20 charge: -0.100 atom # 21 mmtype 20 charge: -0.100 atom # 22 mmtype 5 charge: 0.000 atom # 23 mmtype 5 charge: 0.000 atom # 24 mmtype 5 charge: 0.000 atom # 25 mmtype 5 charge: 0.000 atom # 26 mmtype 5 charge: 0.000 atom # 27 mmtype 5 charge: 0.000 atom # 28 mmtype 5 charge: 0.000 atom # 29 mmtype 5 charge: 0.000 atom # 30 mmtype 5 charge: 0.000 atom # 31 mmtype 5 charge: 0.000 atom # 32 mmtype 5 charge: 0.000 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 atom # 39 mmtype 5 charge: 0.000 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 MMX Energy 5.19 STR 1.25 BND 7.68 S-B -0.39 TOR -11.62 VDW 0.37 DIP/CHRG 7.91 Dipole Moment 1.34 Heat of Formation -98.471 kcal/mole; Strain Energy 9.294 start 4 0 * * * * * Energy is minimized within 0.0066 kcal * * * * * * * * * * MM2 energy is 5.1915 kcal/mol * * * * * Accumulated movement is 0.0010 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 4 does not have programmed enthalpy increments. * * * * * error - bond 13- 5 does not have programmed enthalpy increments. 7 C-C SP3-SP3 -0.004 -0.028 -114.800 23 C-H ALIPHATIC -3.205 -73.715 296.700 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 1 NEO (ALKANE) -0.707 -0.707 7 C(SP3)-METHYL -1.510 -10.570 ---------------- --------------- be = -88.055 s = 181.400 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -80.463 Strain Energy (energy+environment corrs.)= -0.148 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 5.19 STR 1.25 BND 7.67 S-B -0.39 TOR -11.61 VDW 0.37 DIP/CHRG 7.91 Dipole Moment 1.34 Incomplete heat of formation -80.463 kcal/mole end 4 generalized constants for angle 1 2 4 18 (type 54 31 35 20) are used 0.000 0.000 0.000 atom # 1 mmtype 54 charge: -0.156 atom # 2 mmtype 31 charge: 0.661 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 35 charge: -0.050 atom # 6 mmtype 54 charge: -0.156 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.107 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 1 charge: 0.000 atom # 17 mmtype 5 charge: 0.038 atom # 18 mmtype 20 charge: -0.100 atom # 19 mmtype 20 charge: -0.100 atom # 20 mmtype 20 charge: -0.100 atom # 21 mmtype 20 charge: -0.100 atom # 22 mmtype 5 charge: 0.000 atom # 23 mmtype 5 charge: 0.000 atom # 24 mmtype 5 charge: 0.000 atom # 25 mmtype 5 charge: 0.000 atom # 26 mmtype 5 charge: 0.000 atom # 27 mmtype 5 charge: 0.000 atom # 28 mmtype 5 charge: 0.000 atom # 29 mmtype 5 charge: 0.000 atom # 30 mmtype 5 charge: 0.000 atom # 31 mmtype 5 charge: 0.000 atom # 32 mmtype 5 charge: 0.000 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 atom # 39 mmtype 5 charge: 0.000 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 MMX Energy 26.05 STR 1.67 BND 8.71 S-B -0.87 TOR 10.37 VDW -0.63 DIP/CHRG 6.79 Dipole Moment 1.29 Heat of Formation -80.463 kcal/mole; Strain Energy -0.148 start 5 0 * * * * * Energy is minimized within 0.0066 kcal * * * * * * * * * * MM2 energy is 26.0516 kcal/mol * * * * * Accumulated movement is 0.0005 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 4 does not have programmed enthalpy increments. * * * * * error - bond 13- 5 does not have programmed enthalpy increments. 7 C-C SP3-SP3 -0.004 -0.028 -114.800 23 C-H ALIPHATIC -3.205 -73.715 296.700 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 1 NEO (ALKANE) -0.707 -0.707 7 C(SP3)-METHYL -1.510 -10.570 ---------------- --------------- be = -88.055 s = 181.400 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -59.603 Strain Energy (energy+environment corrs.)= 20.712 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 26.05 STR 1.67 BND 8.71 S-B -0.87 TOR 10.38 VDW -0.63 DIP/CHRG 6.79 Dipole Moment 1.29 Incomplete heat of formation -59.603 kcal/mole end 5 generalized constants for angle 1 2 4 27 (type 54 31 35 20) are used 0.000 0.000 0.000 generalized constants for angle 1 2 6 31 (type 54 31 58 20) are used 0.000 0.000 0.000 atom # 1 mmtype 54 charge: -0.156 atom # 2 mmtype 31 charge: 0.648 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 35 charge: -0.050 atom # 6 mmtype 58 charge: -0.050 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 1 charge: 0.107 atom # 17 mmtype 1 charge: 0.000 atom # 18 mmtype 1 charge: 0.000 atom # 19 mmtype 1 charge: 0.000 atom # 20 mmtype 1 charge: 0.000 atom # 21 mmtype 1 charge: 0.107 atom # 22 mmtype 1 charge: 0.000 atom # 23 mmtype 1 charge: 0.000 atom # 24 mmtype 1 charge: 0.000 atom # 25 mmtype 1 charge: 0.000 atom # 26 mmtype 5 charge: 0.038 atom # 27 mmtype 20 charge: -0.100 atom # 28 mmtype 20 charge: -0.100 atom # 29 mmtype 20 charge: -0.100 atom # 30 mmtype 20 charge: -0.100 atom # 31 mmtype 20 charge: -0.100 atom # 32 mmtype 20 charge: -0.100 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 atom # 39 mmtype 5 charge: 0.000 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 atom # 45 mmtype 5 charge: 0.000 atom # 46 mmtype 5 charge: 0.000 atom # 47 mmtype 5 charge: 0.000 atom # 48 mmtype 5 charge: 0.000 atom # 49 mmtype 5 charge: 0.000 atom # 50 mmtype 5 charge: 0.000 atom # 51 mmtype 5 charge: 0.000 atom # 52 mmtype 5 charge: 0.000 atom # 53 mmtype 5 charge: 0.000 atom # 54 mmtype 5 charge: 0.000 atom # 55 mmtype 5 charge: 0.000 atom # 56 mmtype 5 charge: 0.000 atom # 57 mmtype 5 charge: 0.000 atom # 58 mmtype 5 charge: 0.000 atom # 59 mmtype 5 charge: 0.000 atom # 60 mmtype 5 charge: 0.000 atom # 61 mmtype 5 charge: 0.000 atom # 62 mmtype 5 charge: 0.000 atom # 63 mmtype 5 charge: 0.000 atom # 64 mmtype 5 charge: 0.000 atom # 65 mmtype 5 charge: 0.000 atom # 66 mmtype 5 charge: 0.000 atom # 67 mmtype 5 charge: 0.000 atom # 68 mmtype 5 charge: 0.000 atom # 69 mmtype 5 charge: 0.000 atom # 70 mmtype 5 charge: 0.000 atom # 71 mmtype 5 charge: 0.000 atom # 72 mmtype 5 charge: 0.000 atom # 73 mmtype 5 charge: 0.000 atom # 74 mmtype 5 charge: 0.000 MMX Energy 33.21 STR 2.91 BND 8.69 S-B -0.95 TOR 14.11 VDW -1.76 DIP/CHRG 10.21 Dipole Moment 1.31 Heat of Formation -59.603 kcal/mole; Strain Energy 20.712 start 6 0 * * * * * Energy is minimized within 0.0111 kcal * * * * * * * * * * MM2 energy is 33.2021 kcal/mol * * * * * Accumulated movement is 0.0007 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 4 does not have programmed enthalpy increments. * * * * * error - bond 16- 5 does not have programmed enthalpy increments. * * * * * error - bond 21- 6 does not have programmed enthalpy increments. 15 C-C SP3-SP3 -0.004 -0.060 -246.000 42 C-H ALIPHATIC -3.205 -134.610 541.800 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 4 NEO (ALKANE) -0.707 -2.828 12 C(SP3)-METHYL -1.510 -18.120 ---------------- --------------- be = -158.653 s = 295.300 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -123.051 Strain Energy (energy+environment corrs.)= 22.342 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 33.20 STR 2.91 BND 8.69 S-B -0.95 TOR 14.11 VDW -1.76 DIP/CHRG 10.21 Dipole Moment 1.31 Incomplete heat of formation -123.051 kcal/mole end 6 generalized constants for angle 1 2 4 34 (type 58 31 35 20) are used 0.000 0.000 0.000 generalized constants for angle 1 2 6 38 (type 58 31 58 20) are used 0.000 0.000 0.000 atom # 1 mmtype 58 charge: -0.050 atom # 2 mmtype 31 charge: 0.635 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 35 charge: -0.050 atom # 6 mmtype 58 charge: -0.050 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 1 charge: 0.107 atom # 17 mmtype 1 charge: 0.000 atom # 18 mmtype 1 charge: 0.000 atom # 19 mmtype 1 charge: 0.000 atom # 20 mmtype 1 charge: 0.000 atom # 21 mmtype 1 charge: 0.107 atom # 22 mmtype 1 charge: 0.000 atom # 23 mmtype 1 charge: 0.000 atom # 24 mmtype 1 charge: 0.000 atom # 25 mmtype 1 charge: 0.000 atom # 26 mmtype 1 charge: 0.107 atom # 27 mmtype 1 charge: 0.000 atom # 28 mmtype 1 charge: 0.000 atom # 29 mmtype 1 charge: 0.000 atom # 30 mmtype 1 charge: 0.000 atom # 31 mmtype 20 charge: -0.100 atom # 32 mmtype 20 charge: -0.100 atom # 33 mmtype 5 charge: 0.038 atom # 34 mmtype 20 charge: -0.100 atom # 35 mmtype 20 charge: -0.100 atom # 36 mmtype 20 charge: -0.100 atom # 37 mmtype 20 charge: -0.100 atom # 38 mmtype 20 charge: -0.100 atom # 39 mmtype 20 charge: -0.100 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 atom # 45 mmtype 5 charge: 0.000 atom # 46 mmtype 5 charge: 0.000 atom # 47 mmtype 5 charge: 0.000 atom # 48 mmtype 5 charge: 0.000 atom # 49 mmtype 5 charge: 0.000 atom # 50 mmtype 5 charge: 0.000 atom # 51 mmtype 5 charge: 0.000 atom # 52 mmtype 5 charge: 0.000 atom # 53 mmtype 5 charge: 0.000 atom # 54 mmtype 5 charge: 0.000 atom # 55 mmtype 5 charge: 0.000 atom # 56 mmtype 5 charge: 0.000 atom # 57 mmtype 5 charge: 0.000 atom # 58 mmtype 5 charge: 0.000 atom # 59 mmtype 5 charge: 0.000 atom # 60 mmtype 5 charge: 0.000 atom # 61 mmtype 5 charge: 0.000 atom # 62 mmtype 5 charge: 0.000 atom # 63 mmtype 5 charge: 0.000 atom # 64 mmtype 5 charge: 0.000 atom # 65 mmtype 5 charge: 0.000 atom # 66 mmtype 5 charge: 0.000 atom # 67 mmtype 5 charge: 0.000 atom # 68 mmtype 5 charge: 0.000 atom # 69 mmtype 5 charge: 0.000 atom # 70 mmtype 5 charge: 0.000 atom # 71 mmtype 5 charge: 0.000 atom # 72 mmtype 5 charge: 0.000 atom # 73 mmtype 5 charge: 0.000 atom # 74 mmtype 5 charge: 0.000 atom # 75 mmtype 5 charge: 0.000 atom # 76 mmtype 5 charge: 0.000 atom # 77 mmtype 5 charge: 0.000 atom # 78 mmtype 5 charge: 0.000 atom # 79 mmtype 5 charge: 0.000 atom # 80 mmtype 5 charge: 0.000 atom # 81 mmtype 5 charge: 0.000 atom # 82 mmtype 5 charge: 0.000 atom # 83 mmtype 5 charge: 0.000 atom # 84 mmtype 5 charge: 0.000 atom # 85 mmtype 5 charge: 0.000 atom # 86 mmtype 5 charge: 0.000 atom # 87 mmtype 5 charge: 0.000 atom # 88 mmtype 5 charge: 0.000 atom # 89 mmtype 5 charge: 0.000 atom # 90 mmtype 5 charge: 0.000 atom # 91 mmtype 5 charge: 0.000 atom # 92 mmtype 5 charge: 0.000 MMX Energy 41.01 STR 3.13 BND 9.82 S-B -0.58 TOR 17.52 VDW -2.21 DIP/CHRG 13.34 Dipole Moment 0.27 Heat of Formation -123.051 kcal/mole; Strain Energy 22.342 start 7 0 * * * * * Energy is minimized within 0.0138 kcal * * * * * * * * * * MM2 energy is 41.0075 kcal/mol * * * * * Accumulated movement is 0.0010 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 4 does not have programmed enthalpy increments. * * * * * error - bond 16- 5 does not have programmed enthalpy increments. * * * * * error - bond 21- 6 does not have programmed enthalpy increments. * * * * * error - bond 26- 1 does not have programmed enthalpy increments. 19 C-C SP3-SP3 -0.004 -0.076 -311.600 53 C-H ALIPHATIC -3.205 -169.865 683.700 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 5 NEO (ALKANE) -0.707 -3.535 15 C(SP3)-METHYL -1.510 -22.650 ---------------- --------------- be = -199.161 s = 371.600 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -155.753 Strain Energy (energy+environment corrs.)= 27.268 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 41.01 STR 3.13 BND 9.83 S-B -0.58 TOR 17.52 VDW -2.22 DIP/CHRG 13.33 Dipole Moment 0.27 Incomplete heat of formation -155.753 kcal/mole end 7 The following torsional parameters are read in (* for 4-membered ring) atom type nos. v1 v2 v3 2 2 2 19 0.000 15.000 0.000 2 2 19 2 0.100 0.000 0.500 2 2 19 35 0.100 0.000 0.500 2 31 35 20 0.000 0.000 0.000 54 31 35 20 0.000 0.000 0.000 2 31 58 20 0.000 0.000 0.000 11 1 18 58 0.000 0.000 1.000 11 1 18 7 0.000 0.000 1.000 1 18 7 20 0.000 0.000 0.000 58 18 7 20 0.000 0.000 0.000 7 18 7 20 0.000 0.000 0.000 1 18 58 31 0.000 0.000 2.000 7 18 58 31 0.000 0.000 2.000 2 19 35 31 0.000 0.000 0.200 2 31 35 19 0.000 5.000 0.000 35 31 35 19 0.000 0.500 0.000 54 31 35 19 0.000 -1.000 0.000 59 31 35 19 0.000 -1.000 0.000 61 31 35 19 0.000 -1.000 0.000 2 31 58 18 0.000 3.000 0.000 35 31 58 18 0.500 -1.000 0.500 54 31 58 18 0.000 1.000 0.000 58 31 58 18 0.000 0.500 0.000 59 31 58 18 0.000 0.500 0.000 61 31 58 18 0.000 0.500 0.000 2 19 35 20 0.000 0.000 0.000 0 31 35 20 0.000 0.000 0.000 0 31 58 20 0.000 0.000 0.000 generalized constants for angle 21 20 24 60 (type 1 18 58 20) are used 0.000 0.000 0.000 The following stretching parameters are read in bond type k(s) l(0) l(t2) 18 - 58 7.000 1.5700 0.0000 19 - 35 5.500 1.6300 0.0000 atom # 1 mmtype 31 charge: 0.648 atom # 2 mmtype 2 charge: -0.101 atom # 3 mmtype 35 charge: -0.250 atom # 4 mmtype 35 charge: -0.250 atom # 5 mmtype 54 charge: -0.156 atom # 6 mmtype 1 charge: 0.000 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.107 atom # 11 mmtype 1 charge: 0.000 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.107 atom # 16 mmtype 1 charge: 0.000 atom # 17 mmtype 1 charge: 0.000 atom # 18 mmtype 1 charge: 0.000 atom # 19 mmtype 1 charge: 0.000 atom # 20 mmtype 18 charge: 0.488 atom # 21 mmtype 1 charge: 0.972 atom # 22 mmtype 11 charge: -0.277 atom # 23 mmtype 11 charge: -0.277 atom # 24 mmtype 58 charge: 0.191 atom # 25 mmtype 7 charge: -0.277 atom # 26 mmtype 7 charge: -0.277 atom # 27 mmtype 11 charge: -0.277 atom # 28 mmtype 5 charge: 0.038 atom # 29 mmtype 5 charge: 0.000 atom # 30 mmtype 5 charge: 0.000 atom # 31 mmtype 5 charge: 0.000 atom # 32 mmtype 5 charge: 0.000 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 atom # 39 mmtype 5 charge: 0.000 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 atom # 45 mmtype 5 charge: 0.000 atom # 46 mmtype 5 charge: 0.000 atom # 47 mmtype 5 charge: 0.000 atom # 48 mmtype 5 charge: 0.000 atom # 49 mmtype 5 charge: 0.000 atom # 50 mmtype 5 charge: 0.000 atom # 51 mmtype 5 charge: 0.000 atom # 52 mmtype 5 charge: 0.000 atom # 53 mmtype 5 charge: 0.000 atom # 54 mmtype 5 charge: 0.000 atom # 55 mmtype 5 charge: 0.000 atom # 56 mmtype 5 charge: 0.000 atom # 57 mmtype 5 charge: 0.000 atom # 58 mmtype 5 charge: 0.000 atom # 59 mmtype 5 charge: 0.000 atom # 60 mmtype 20 charge: -0.100 atom # 61 mmtype 20 charge: -0.100 atom # 62 mmtype 20 charge: -0.052 atom # 63 mmtype 20 charge: -0.052 atom # 64 mmtype 20 charge: -0.052 atom # 65 mmtype 20 charge: -0.052 The following vdw parameters are read in atom type epsilon radius lpde ihtyp ihdonr 61 2.320 0.4240 0 0 0 The following bending parameters are read in (* for 4-membered ring) (+ for 3-membered ring) atom types k(b) theta(0) ed. type 19 35 20 0.100 105.160 0 19 35 31 0.410 147.750 0 18 58 20 0.100 105.160 0 18 58 31 0.410 147.750 0 18 1 11 0.650 109.500 0 18 7 20 0.500 120.000 0 20 7 20 0.500 120.000 0 1 18 58 0.450 109.000 0 7 18 58 0.450 117.000 0 2 19 2 0.600 109.500 0 2 19 35 0.400 110.200 0 MMX Energy 13.97 STR 1.76 BND 7.09 S-B -0.47 TOR 14.30 VDW -7.30 DIP/CHRG -1.41 Dipole Moment 2.36 Heat of Formation -155.753 kcal/mole; Strain Energy 27.268 start 8 0 * * * * * Energy is minimized within 0.0098 kcal * * * * * * * * * * MM2 energy is 13.9657 kcal/mol * * * * * Accumulated movement is 0.0013 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 1 does not have programmed enthalpy increments. * * * * * error - bond 4- 1 does not have programmed enthalpy increments. * * * * * error - bond 5- 1 does not have programmed enthalpy increments. * * * * * error - bond 10- 3 does not have programmed enthalpy increments. * * * * * error - bond 15- 4 does not have programmed enthalpy increments. * * * * * error - bond 21- 20 does not have programmed enthalpy increments. * * * * * error - bond 24- 20 does not have programmed enthalpy increments. * * * * * error - bond 24- 1 does not have programmed enthalpy increments. * * * * * error - bond 25- 20 does not have programmed enthalpy increments. * * * * * error - bond 26- 20 does not have programmed enthalpy increments. 11 C-C SP3-SP3 -0.004 -0.044 -180.400 31 C-H ALIPHATIC -3.205 -99.355 399.900 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 3 C-F -48.250 -144.750 50.700 3 NEO (ALKANE) -0.707 -2.121 9 C(SP3)-METHYL -1.510 -13.590 1 SP3 GEM.DIFLUORIDE -10.000 -10.000 ---------------- --------------- be = -272.895 s = 269.700 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -256.529 Strain Energy (energy+environment corrs.)= 5.986 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 13.97 STR 1.76 BND 7.09 S-B -0.47 TOR 14.29 VDW -7.30 DIP/CHRG -1.41 Dipole Moment 2.36 Incomplete heat of formation -256.529 kcal/mole end 8 The following torsional parameters are read in (* for 4-membered ring) atom type nos. v1 v2 v3 2 2 2 19 0.000 15.000 0.000 2 2 19 2 0.100 0.000 0.500 2 2 19 35 0.100 0.000 0.500 2 31 35 20 0.000 0.000 0.000 54 31 35 20 0.000 0.000 0.000 2 31 58 20 0.000 0.000 0.000 11 1 18 58 0.000 0.000 1.000 11 1 18 7 0.000 0.000 1.000 1 18 7 20 0.000 0.000 0.000 58 18 7 20 0.000 0.000 0.000 7 18 7 20 0.000 0.000 0.000 1 18 58 31 0.000 0.000 2.000 7 18 58 31 0.000 0.000 2.000 2 19 35 31 0.000 0.000 0.200 2 31 35 19 0.000 5.000 0.000 35 31 35 19 0.000 0.500 0.000 54 31 35 19 0.000 -1.000 0.000 59 31 35 19 0.000 -1.000 0.000 61 31 35 19 0.000 -1.000 0.000 2 31 58 18 0.000 3.000 0.000 35 31 58 18 0.500 -1.000 0.500 54 31 58 18 0.000 1.000 0.000 58 31 58 18 0.000 0.500 0.000 59 31 58 18 0.000 0.500 0.000 61 31 58 18 0.000 0.500 0.000 2 19 35 20 0.000 0.000 0.000 0 31 35 20 0.000 0.000 0.000 0 31 58 20 0.000 0.000 0.000 generalized constants for angle 10 9 3 36 (type 1 1 35 20) are used 0.000 0.000 0.000 generalized constants for angle 20 19 23 71 (type 1 18 58 20) are used 0.000 0.000 0.000 The following stretching parameters are read in bond type k(s) l(0) l(t2) 18 - 58 7.000 1.5700 0.0000 19 - 35 5.500 1.6300 0.0000 atom # 1 mmtype 31 charge: 0.635 atom # 2 mmtype 2 charge: -0.101 atom # 3 mmtype 35 charge: -0.050 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 1 charge: 0.000 atom # 6 mmtype 1 charge: 0.000 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.107 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.000 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.107 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 1 charge: 0.000 atom # 17 mmtype 1 charge: 0.000 atom # 18 mmtype 1 charge: 0.000 atom # 19 mmtype 18 charge: 0.488 atom # 20 mmtype 1 charge: 0.972 atom # 21 mmtype 11 charge: -0.277 atom # 22 mmtype 11 charge: -0.277 atom # 23 mmtype 58 charge: 0.191 atom # 24 mmtype 7 charge: -0.277 atom # 25 mmtype 7 charge: -0.277 atom # 26 mmtype 11 charge: -0.277 atom # 27 mmtype 18 charge: 0.488 atom # 28 mmtype 1 charge: 0.972 atom # 29 mmtype 11 charge: -0.277 atom # 30 mmtype 11 charge: -0.277 atom # 31 mmtype 58 charge: 0.191 atom # 32 mmtype 7 charge: -0.277 atom # 33 mmtype 7 charge: -0.277 atom # 34 mmtype 11 charge: -0.277 atom # 35 mmtype 5 charge: 0.038 atom # 36 mmtype 20 charge: -0.100 atom # 37 mmtype 20 charge: -0.100 atom # 38 mmtype 20 charge: -0.100 atom # 39 mmtype 20 charge: -0.100 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 atom # 45 mmtype 5 charge: 0.000 atom # 46 mmtype 5 charge: 0.000 atom # 47 mmtype 5 charge: 0.000 atom # 48 mmtype 5 charge: 0.000 atom # 49 mmtype 5 charge: 0.000 atom # 50 mmtype 5 charge: 0.000 atom # 51 mmtype 5 charge: 0.000 atom # 52 mmtype 5 charge: 0.000 atom # 53 mmtype 5 charge: 0.000 atom # 54 mmtype 5 charge: 0.000 atom # 55 mmtype 5 charge: 0.000 atom # 56 mmtype 5 charge: 0.000 atom # 57 mmtype 5 charge: 0.000 atom # 58 mmtype 5 charge: 0.000 atom # 59 mmtype 5 charge: 0.000 atom # 60 mmtype 5 charge: 0.000 atom # 61 mmtype 5 charge: 0.000 atom # 62 mmtype 5 charge: 0.000 atom # 63 mmtype 5 charge: 0.000 atom # 64 mmtype 5 charge: 0.000 atom # 65 mmtype 5 charge: 0.000 atom # 66 mmtype 5 charge: 0.000 atom # 67 mmtype 5 charge: 0.000 atom # 68 mmtype 5 charge: 0.000 atom # 69 mmtype 5 charge: 0.000 atom # 70 mmtype 5 charge: 0.000 atom # 71 mmtype 20 charge: -0.100 atom # 72 mmtype 20 charge: -0.100 atom # 73 mmtype 20 charge: -0.052 atom # 74 mmtype 20 charge: -0.052 atom # 75 mmtype 20 charge: -0.052 atom # 76 mmtype 20 charge: -0.052 atom # 77 mmtype 20 charge: -0.100 atom # 78 mmtype 20 charge: -0.100 atom # 79 mmtype 20 charge: -0.052 atom # 80 mmtype 20 charge: -0.052 atom # 81 mmtype 20 charge: -0.052 atom # 82 mmtype 20 charge: -0.052 The following vdw parameters are read in atom type epsilon radius lpde ihtyp ihdonr 61 2.320 0.4240 0 0 0 The following bending parameters are read in (* for 4-membered ring) (+ for 3-membered ring) atom types k(b) theta(0) ed. type 19 35 20 0.100 105.160 0 19 35 31 0.410 147.750 0 18 58 20 0.100 105.160 0 18 58 31 0.410 147.750 0 18 1 11 0.650 109.500 0 18 7 20 0.500 120.000 0 20 7 20 0.500 120.000 0 1 18 58 0.450 109.000 0 7 18 58 0.450 117.000 0 2 19 2 0.600 109.500 0 2 19 35 0.400 110.200 0 MMX Energy 18.42 STR 2.66 BND 11.40 S-B -1.26 TOR 21.25 VDW -9.63 DIP/CHRG -6.00 Dipole Moment 3.52 Heat of Formation -256.529 kcal/mole; Strain Energy 5.986 start 9 0 * * * * * Energy is minimized within 0.0123 kcal * * * * * * * * * * MM2 energy is 18.4142 kcal/mol * * * * * Accumulated movement is 0.0012 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 1 does not have programmed enthalpy increments. * * * * * error - bond 4- 1 does not have programmed enthalpy increments. * * * * * error - bond 9- 3 does not have programmed enthalpy increments. * * * * * error - bond 14- 4 does not have programmed enthalpy increments. * * * * * error - bond 20- 19 does not have programmed enthalpy increments. * * * * * error - bond 23- 19 does not have programmed enthalpy increments. * * * * * error - bond 23- 1 does not have programmed enthalpy increments. * * * * * error - bond 24- 19 does not have programmed enthalpy increments. * * * * * error - bond 25- 19 does not have programmed enthalpy increments. * * * * * error - bond 28- 27 does not have programmed enthalpy increments. * * * * * error - bond 31- 27 does not have programmed enthalpy increments. * * * * * error - bond 31- 1 does not have programmed enthalpy increments. * * * * * error - bond 32- 27 does not have programmed enthalpy increments. * * * * * error - bond 33- 27 does not have programmed enthalpy increments. 11 C-C SP3-SP3 -0.004 -0.044 -180.400 31 C-H ALIPHATIC -3.205 -99.355 399.900 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 6 C-F -48.250 -289.500 101.400 3 NEO (ALKANE) -0.707 -2.121 9 C(SP3)-METHYL -1.510 -13.590 2 SP3 GEM.DIFLUORIDE -10.000 -20.000 ---------------- --------------- be = -427.645 s = 320.400 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -406.831 Strain Energy (energy+environment corrs.)= 10.434 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 18.41 STR 2.66 BND 11.40 S-B -1.26 TOR 21.26 VDW -9.64 DIP/CHRG -6.01 Dipole Moment 3.51 Incomplete heat of formation -406.831 kcal/mole end 9 generalized constants for angle 1 2 5 17 (type 54 31 35 20) are used 0.000 0.000 0.000 atom # 1 mmtype 54 charge: -0.156 atom # 2 mmtype 31 charge: 0.674 atom # 3 mmtype 54 charge: -0.156 atom # 4 mmtype 2 charge: -0.101 atom # 5 mmtype 35 charge: -0.050 atom # 6 mmtype 13 charge: -0.156 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 5 charge: 0.038 atom # 17 mmtype 20 charge: -0.100 atom # 18 mmtype 20 charge: -0.100 atom # 19 mmtype 5 charge: 0.000 atom # 20 mmtype 5 charge: 0.000 atom # 21 mmtype 5 charge: 0.000 atom # 22 mmtype 5 charge: 0.000 atom # 23 mmtype 5 charge: 0.000 atom # 24 mmtype 5 charge: 0.000 atom # 25 mmtype 5 charge: 0.000 atom # 26 mmtype 5 charge: 0.000 atom # 27 mmtype 5 charge: 0.000 atom # 28 mmtype 5 charge: 0.000 atom # 29 mmtype 5 charge: 0.000 atom # 30 mmtype 5 charge: 0.000 atom # 31 mmtype 5 charge: 0.000 atom # 32 mmtype 5 charge: 0.000 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 MMX Energy 20.42 STR 1.35 BND 5.75 S-B -0.41 TOR 12.28 VDW -1.40 DIP/CHRG 2.86 Dipole Moment 1.97 Heat of Formation -406.831 kcal/mole; Strain Energy 10.434 start 10 0 * * * * * Energy is minimized within 0.0057 kcal * * * * * * * * * * MM2 energy is 20.4218 kcal/mol * * * * * Accumulated movement is 0.0005 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 5 does not have programmed enthalpy increments. 7 C-C SP3-SP3 -0.004 -0.028 -114.800 20 C-H ALIPHATIC -3.205 -64.100 258.000 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 2 NEO (ALKANE) -0.707 -1.414 6 C(SP3)-METHYL -1.510 -9.060 ---------------- --------------- be = -77.637 s = 142.700 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -54.815 Strain Energy (energy+environment corrs.)= 15.322 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 20.42 STR 1.34 BND 5.75 S-B -0.41 TOR 12.28 VDW -1.40 DIP/CHRG 2.86 Dipole Moment 1.97 Incomplete heat of formation -54.815 kcal/mole end 10 The following torsional parameters are read in (* for 4-membered ring) atom type nos. v1 v2 v3 1 2 31 14 0.000 2.700 0.000 5 2 31 14 0.000 5.400 0.000 1 2 31 60 0.000 3.930 0.000 5 2 31 60 0.000 1.970 0.000 2 2 31 60 0.000 5.380 0.000 60 31 35 1 0.000 -1.000 0.000 60 31 58 1 0.000 1.000 0.000 generalized constants for angle 1 2 5 17 (type 60 31 35 20) are used 0.000 0.000 0.000 The following stretching parameters are read in bond type k(s) l(0) l(t2) 31 - 60 3.000 2.7000 0.0000 atom # 1 mmtype 60 charge: 0.200 atom # 2 mmtype 31 charge: 0.667 atom # 3 mmtype 60 charge: 0.200 atom # 4 mmtype 2 charge: -0.101 atom # 5 mmtype 35 charge: -0.050 atom # 6 mmtype 14 charge: -0.154 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 5 charge: 0.038 atom # 17 mmtype 20 charge: -0.100 atom # 18 mmtype 20 charge: -0.100 atom # 19 mmtype 5 charge: 0.000 atom # 20 mmtype 5 charge: 0.000 atom # 21 mmtype 5 charge: 0.000 atom # 22 mmtype 5 charge: 0.000 atom # 23 mmtype 5 charge: 0.000 atom # 24 mmtype 5 charge: 0.000 atom # 25 mmtype 5 charge: 0.000 atom # 26 mmtype 5 charge: 0.000 atom # 27 mmtype 5 charge: 0.000 atom # 28 mmtype 5 charge: 0.000 atom # 29 mmtype 5 charge: 0.000 atom # 30 mmtype 5 charge: 0.000 atom # 31 mmtype 5 charge: 0.000 atom # 32 mmtype 5 charge: 0.000 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 The following vdw parameters are read in atom type epsilon radius lpde ihtyp ihdonr 60 2.320 0.4240 0 0 0 The following bending parameters are read in (* for 4-membered ring) (+ for 3-membered ring) atom types k(b) theta(0) ed. type 2 31 60 0.350 95.000 0 14 31 60 0.250 90.000 0 60 31 60 0.450 178.000 0 35 31 60 0.210 89.000 0 58 31 60 0.400 177.000 0 MMX Energy 14.03 STR 1.09 BND 4.14 S-B -0.11 TOR 9.87 VDW 1.07 DIP/CHRG -2.03 Dipole Moment 5.43 Heat of Formation -54.815 kcal/mole; Strain Energy 15.322 start 11 0 * * * * * Energy is minimized within 0.0057 kcal * * * * * * * * * * MM2 energy is 14.0071 kcal/mol * * * * * Accumulated movement is 0.0052 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 5 does not have programmed enthalpy increments. 7 C-C SP3-SP3 -0.004 -0.028 -114.800 20 C-H ALIPHATIC -3.205 -64.100 258.000 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 2 NEO (ALKANE) -0.707 -1.414 6 C(SP3)-METHYL -1.510 -9.060 ---------------- --------------- be = -77.637 s = 142.700 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -61.230 Strain Energy (energy+environment corrs.)= 8.907 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 14.01 STR 1.08 BND 4.16 S-B -0.10 TOR 9.86 VDW 1.05 DIP/CHRG -2.04 Dipole Moment 5.47 Incomplete heat of formation -61.230 kcal/mole end 11 The following torsional parameters are read in (* for 4-membered ring) atom type nos. v1 v2 v3 2 2 2 19 0.000 15.000 0.000 2 2 19 2 0.100 0.000 0.500 2 2 19 35 0.100 0.000 0.500 2 31 35 20 0.000 0.000 0.000 54 31 35 20 0.000 0.000 0.000 2 31 58 20 0.000 0.000 0.000 11 1 18 58 0.000 0.000 1.000 11 1 18 7 0.000 0.000 1.000 1 18 7 20 0.000 0.000 0.000 58 18 7 20 0.000 0.000 0.000 7 18 7 20 0.000 0.000 0.000 1 18 58 31 0.000 0.000 2.000 7 18 58 31 0.000 0.000 2.000 2 19 35 31 0.000 0.000 0.200 2 31 35 19 0.000 5.000 0.000 35 31 35 19 0.000 0.500 0.000 54 31 35 19 0.000 -1.000 0.000 59 31 35 19 0.000 -1.000 0.000 61 31 35 19 0.000 -1.000 0.000 2 31 58 18 0.000 3.000 0.000 35 31 58 18 0.500 -1.000 0.500 54 31 58 18 0.000 1.000 0.000 58 31 58 18 0.000 0.500 0.000 59 31 58 18 0.000 0.500 0.000 61 31 58 18 0.000 0.500 0.000 2 19 35 20 0.000 0.000 0.000 0 31 35 20 0.000 0.000 0.000 0 31 58 20 0.000 0.000 0.000 generalized constants for angle 11 10 4 36 (type 1 1 35 20) are used 0.000 0.000 0.000 The following stretching parameters are read in bond type k(s) l(0) l(t2) 18 - 58 7.000 1.5700 0.0000 19 - 35 5.500 1.6300 0.0000 atom # 1 mmtype 54 charge: -0.156 atom # 2 mmtype 31 charge: 0.661 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 54 charge: -0.156 atom # 6 mmtype 1 charge: 0.000 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.107 atom # 11 mmtype 1 charge: 0.000 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 40 charge: -0.038 atom # 16 mmtype 40 charge: -0.038 atom # 17 mmtype 40 charge: -0.038 atom # 18 mmtype 40 charge: -0.038 atom # 19 mmtype 40 charge: -0.073 atom # 20 mmtype 40 charge: -0.038 atom # 21 mmtype 19 charge: 0.169 atom # 22 mmtype 40 charge: -0.038 atom # 23 mmtype 40 charge: -0.038 atom # 24 mmtype 40 charge: -0.073 atom # 25 mmtype 40 charge: -0.038 atom # 26 mmtype 40 charge: -0.038 atom # 27 mmtype 40 charge: -0.038 atom # 28 mmtype 40 charge: -0.038 atom # 29 mmtype 40 charge: -0.073 atom # 30 mmtype 40 charge: -0.038 atom # 31 mmtype 40 charge: -0.038 atom # 32 mmtype 40 charge: -0.038 atom # 33 mmtype 40 charge: -0.038 atom # 34 mmtype 35 charge: 0.109 atom # 35 mmtype 5 charge: 0.038 atom # 36 mmtype 20 charge: -0.100 atom # 37 mmtype 20 charge: -0.100 atom # 38 mmtype 5 charge: 0.000 atom # 39 mmtype 5 charge: 0.000 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 atom # 45 mmtype 5 charge: 0.000 atom # 46 mmtype 5 charge: 0.000 atom # 47 mmtype 5 charge: 0.000 atom # 48 mmtype 5 charge: 0.000 atom # 49 mmtype 5 charge: 0.000 atom # 50 mmtype 5 charge: 0.000 atom # 51 mmtype 5 charge: 0.000 atom # 52 mmtype 5 charge: 0.000 atom # 53 mmtype 5 charge: 0.000 atom # 54 mmtype 5 charge: 0.000 atom # 55 mmtype 5 charge: 0.000 atom # 56 mmtype 5 charge: 0.000 atom # 57 mmtype 5 charge: 0.000 atom # 58 mmtype 5 charge: 0.038 atom # 59 mmtype 5 charge: 0.038 atom # 60 mmtype 5 charge: 0.038 atom # 61 mmtype 5 charge: 0.038 atom # 62 mmtype 5 charge: 0.038 atom # 63 mmtype 5 charge: 0.038 atom # 64 mmtype 5 charge: 0.038 atom # 65 mmtype 5 charge: 0.038 atom # 66 mmtype 5 charge: 0.038 atom # 67 mmtype 5 charge: 0.038 atom # 68 mmtype 5 charge: 0.038 atom # 69 mmtype 5 charge: 0.038 atom # 70 mmtype 5 charge: 0.038 atom # 71 mmtype 5 charge: 0.038 atom # 72 mmtype 5 charge: 0.038 atom # 73 mmtype 20 charge: -0.100 atom # 74 mmtype 20 charge: -0.100 The following vdw parameters are read in atom type epsilon radius lpde ihtyp ihdonr 61 2.320 0.4240 0 0 0 The following bending parameters are read in (* for 4-membered ring) (+ for 3-membered ring) atom types k(b) theta(0) ed. type 19 35 20 0.100 105.160 0 19 35 31 0.410 147.750 0 18 58 20 0.100 105.160 0 18 58 31 0.410 147.750 0 18 1 11 0.650 109.500 0 18 7 20 0.500 120.000 0 20 7 20 0.500 120.000 0 1 18 58 0.450 109.000 0 7 18 58 0.450 117.000 0 2 19 2 0.600 109.500 0 2 19 35 0.400 110.200 0 MMX Energy 48.30 STR 1.91 BND 7.55 S-B -0.78 TOR 33.97 VDW -1.69 DIP/CHRG 7.34 Dipole Moment 1.77 Heat of Formation -61.230 kcal/mole; Strain Energy 8.907 start 12 0 * * * * * Energy is minimized within 0.0111 kcal * * * * * * * * * * MM2 energy is 48.2898 kcal/mol * * * * * Accumulated movement is 0.0011 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 10- 4 does not have programmed enthalpy increments. * * * * * error - bond 34- 21 does not have programmed enthalpy increments. * * * * * error - bond 34- 2 does not have programmed enthalpy increments. 7 C-C SP3-SP3 -0.004 -0.028 -114.800 20 C-H ALIPHATIC -3.205 -64.100 258.000 1 C-C SP2-SP3 0.170 0.170 -14.300 16 C-H OLEFINIC -3.205 -51.280 220.800 3 SI-C(SP2) 0.000 0.000 0.000 S contrib. above is unk. 18 C-C SP2 BENZENE 4.600 82.800 0.000 S contrib. above is unk. 2 NEO (ALKANE) -0.707 -1.414 6 C(SP3)-METHYL -1.510 -9.060 ---------------- --------------- be = -42.912 s = 349.700 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc 7.778 Strain Energy (energy+environment corrs.)= 43.190 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 48.29 STR 1.91 BND 7.55 S-B -0.78 TOR 33.97 VDW -1.70 DIP/CHRG 7.33 Dipole Moment 1.77 Incomplete heat of formation 7.778 kcal/mole end 12 The following torsional parameters are read in (* for 4-membered ring) atom type nos. v1 v2 v3 2 2 2 19 0.000 15.000 0.000 2 2 19 2 0.100 0.000 0.500 2 2 19 35 0.100 0.000 0.500 2 31 35 20 0.000 0.000 0.000 54 31 35 20 0.000 0.000 0.000 2 31 58 20 0.000 0.000 0.000 11 1 18 58 0.000 0.000 1.000 11 1 18 7 0.000 0.000 1.000 1 18 7 20 0.000 0.000 0.000 58 18 7 20 0.000 0.000 0.000 7 18 7 20 0.000 0.000 0.000 1 18 58 31 0.000 0.000 2.000 7 18 58 31 0.000 0.000 2.000 2 19 35 31 0.000 0.000 0.200 2 31 35 19 0.000 5.000 0.000 35 31 35 19 0.000 0.500 0.000 54 31 35 19 0.000 -1.000 0.000 59 31 35 19 0.000 -1.000 0.000 61 31 35 19 0.000 -1.000 0.000 2 31 58 18 0.000 3.000 0.000 35 31 58 18 0.500 -1.000 0.500 54 31 58 18 0.000 1.000 0.000 58 31 58 18 0.000 0.500 0.000 59 31 58 18 0.000 0.500 0.000 61 31 58 18 0.000 0.500 0.000 2 19 35 20 0.000 0.000 0.000 0 31 35 20 0.000 0.000 0.000 0 31 58 20 0.000 0.000 0.000 The following stretching parameters are read in bond type k(s) l(0) l(t2) 18 - 58 7.000 1.5700 0.0000 19 - 35 5.500 1.6300 0.0000 atom # 1 mmtype 54 charge: -0.156 atom # 2 mmtype 31 charge: 0.661 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 54 charge: -0.156 atom # 5 mmtype 1 charge: 0.000 atom # 6 mmtype 1 charge: 0.000 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 40 charge: -0.038 atom # 10 mmtype 40 charge: -0.038 atom # 11 mmtype 40 charge: -0.038 atom # 12 mmtype 40 charge: -0.038 atom # 13 mmtype 40 charge: -0.073 atom # 14 mmtype 40 charge: -0.038 atom # 15 mmtype 19 charge: 0.169 atom # 16 mmtype 40 charge: -0.038 atom # 17 mmtype 40 charge: -0.038 atom # 18 mmtype 40 charge: -0.073 atom # 19 mmtype 40 charge: -0.038 atom # 20 mmtype 40 charge: -0.038 atom # 21 mmtype 40 charge: -0.038 atom # 22 mmtype 40 charge: -0.038 atom # 23 mmtype 40 charge: -0.073 atom # 24 mmtype 40 charge: -0.038 atom # 25 mmtype 40 charge: -0.038 atom # 26 mmtype 40 charge: -0.038 atom # 27 mmtype 40 charge: -0.038 atom # 28 mmtype 35 charge: 0.109 atom # 29 mmtype 40 charge: -0.038 atom # 30 mmtype 40 charge: -0.038 atom # 31 mmtype 40 charge: -0.038 atom # 32 mmtype 40 charge: -0.038 atom # 33 mmtype 40 charge: -0.073 atom # 34 mmtype 40 charge: -0.038 atom # 35 mmtype 19 charge: 0.169 atom # 36 mmtype 40 charge: -0.038 atom # 37 mmtype 40 charge: -0.038 atom # 38 mmtype 40 charge: -0.073 atom # 39 mmtype 40 charge: -0.038 atom # 40 mmtype 40 charge: -0.038 atom # 41 mmtype 40 charge: -0.038 atom # 42 mmtype 40 charge: -0.038 atom # 43 mmtype 40 charge: -0.073 atom # 44 mmtype 40 charge: -0.038 atom # 45 mmtype 40 charge: -0.038 atom # 46 mmtype 40 charge: -0.038 atom # 47 mmtype 40 charge: -0.038 atom # 48 mmtype 35 charge: 0.109 atom # 49 mmtype 5 charge: 0.038 atom # 50 mmtype 5 charge: 0.000 atom # 51 mmtype 5 charge: 0.000 atom # 52 mmtype 5 charge: 0.000 atom # 53 mmtype 5 charge: 0.000 atom # 54 mmtype 5 charge: 0.000 atom # 55 mmtype 5 charge: 0.000 atom # 56 mmtype 5 charge: 0.000 atom # 57 mmtype 5 charge: 0.000 atom # 58 mmtype 5 charge: 0.000 atom # 59 mmtype 5 charge: 0.038 atom # 60 mmtype 5 charge: 0.038 atom # 61 mmtype 5 charge: 0.038 atom # 62 mmtype 5 charge: 0.038 atom # 63 mmtype 5 charge: 0.038 atom # 64 mmtype 5 charge: 0.038 atom # 65 mmtype 5 charge: 0.038 atom # 66 mmtype 5 charge: 0.038 atom # 67 mmtype 5 charge: 0.038 atom # 68 mmtype 5 charge: 0.038 atom # 69 mmtype 5 charge: 0.038 atom # 70 mmtype 5 charge: 0.038 atom # 71 mmtype 5 charge: 0.038 atom # 72 mmtype 5 charge: 0.038 atom # 73 mmtype 5 charge: 0.038 atom # 74 mmtype 20 charge: -0.100 atom # 75 mmtype 20 charge: -0.100 atom # 76 mmtype 5 charge: 0.038 atom # 77 mmtype 5 charge: 0.038 atom # 78 mmtype 5 charge: 0.038 atom # 79 mmtype 5 charge: 0.038 atom # 80 mmtype 5 charge: 0.038 atom # 81 mmtype 5 charge: 0.038 atom # 82 mmtype 5 charge: 0.038 atom # 83 mmtype 5 charge: 0.038 atom # 84 mmtype 5 charge: 0.038 atom # 85 mmtype 5 charge: 0.038 atom # 86 mmtype 5 charge: 0.038 atom # 87 mmtype 5 charge: 0.038 atom # 88 mmtype 5 charge: 0.038 atom # 89 mmtype 5 charge: 0.038 atom # 90 mmtype 5 charge: 0.038 atom # 91 mmtype 20 charge: -0.100 atom # 92 mmtype 20 charge: -0.100 The following vdw parameters are read in atom type epsilon radius lpde ihtyp ihdonr 61 2.320 0.4240 0 0 0 The following bending parameters are read in (* for 4-membered ring) (+ for 3-membered ring) atom types k(b) theta(0) ed. type 19 35 20 0.100 105.160 0 19 35 31 0.410 147.750 0 18 58 20 0.100 105.160 0 18 58 31 0.410 147.750 0 18 1 11 0.650 109.500 0 18 7 20 0.500 120.000 0 20 7 20 0.500 120.000 0 1 18 58 0.450 109.000 0 7 18 58 0.450 117.000 0 2 19 2 0.600 109.500 0 2 19 35 0.400 110.200 0 MMX Energy 67.69 STR 2.44 BND 6.50 S-B -2.46 TOR 56.81 VDW -2.53 DIP/CHRG 6.93 Dipole Moment 0.91 Heat of Formation 7.778 kcal/mole; Strain Energy 43.190 start 13 0 * * * * * Energy is minimized within 0.0138 kcal * * * * * * * * * * MM2 energy is 67.6747 kcal/mol * * * * * Accumulated movement is 0.0008 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 28- 15 does not have programmed enthalpy increments. * * * * * error - bond 28- 2 does not have programmed enthalpy increments. * * * * * error - bond 48- 35 does not have programmed enthalpy increments. * * * * * error - bond 48- 2 does not have programmed enthalpy increments. 3 C-C SP3-SP3 -0.004 -0.012 -49.200 9 C-H ALIPHATIC -3.205 -28.845 116.100 1 C-C SP2-SP3 0.170 0.170 -14.300 31 C-H OLEFINIC -3.205 -99.355 427.800 6 SI-C(SP2) 0.000 0.000 0.000 S contrib. above is unk. 36 C-C SP2 BENZENE 4.600 165.600 0.000 S contrib. above is unk. 1 NEO (ALKANE) -0.707 -0.707 3 C(SP3)-METHYL -1.510 -4.530 ---------------- --------------- be = 32.321 s = 480.400 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc 102.396 Strain Energy (energy+environment corrs.)= 65.455 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 67.67 STR 2.44 BND 6.50 S-B -2.46 TOR 56.81 VDW -2.53 DIP/CHRG 6.93 Dipole Moment 0.91 Incomplete heat of formation 102.396 kcal/mole end 13 The following torsional parameters are read in (* for 4-membered ring) atom type nos. v1 v2 v3 1 2 31 14 0.000 2.700 0.000 5 2 31 14 0.000 5.400 0.000 1 2 31 60 0.000 3.930 0.000 5 2 31 60 0.000 1.970 0.000 2 2 31 60 0.000 5.380 0.000 60 31 35 1 0.000 -1.000 0.000 60 31 58 1 0.000 1.000 0.000 generalized constants for angle 1 2 4 22 (type 60 31 35 20) are used 0.000 0.000 0.000 The following stretching parameters are read in bond type k(s) l(0) l(t2) 31 - 60 3.000 2.7000 0.0000 atom # 1 mmtype 60 charge: 0.200 atom # 2 mmtype 31 charge: 0.656 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 35 charge: -0.050 atom # 6 mmtype 60 charge: 0.200 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.107 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.000 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.107 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 1 charge: 0.000 atom # 17 mmtype 1 charge: 0.000 atom # 18 mmtype 1 charge: 0.000 atom # 19 mmtype 1 charge: 0.000 atom # 20 mmtype 1 charge: 0.000 atom # 21 mmtype 5 charge: 0.038 atom # 22 mmtype 20 charge: -0.100 atom # 23 mmtype 20 charge: -0.100 atom # 24 mmtype 20 charge: -0.100 atom # 25 mmtype 20 charge: -0.100 atom # 26 mmtype 5 charge: 0.000 atom # 27 mmtype 5 charge: 0.000 atom # 28 mmtype 5 charge: 0.000 atom # 29 mmtype 5 charge: 0.000 atom # 30 mmtype 5 charge: 0.000 atom # 31 mmtype 5 charge: 0.000 atom # 32 mmtype 5 charge: 0.000 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 atom # 39 mmtype 5 charge: 0.000 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 atom # 45 mmtype 5 charge: 0.000 atom # 46 mmtype 5 charge: 0.000 atom # 47 mmtype 5 charge: 0.000 atom # 48 mmtype 5 charge: 0.000 atom # 49 mmtype 5 charge: 0.000 atom # 50 mmtype 5 charge: 0.000 atom # 51 mmtype 5 charge: 0.000 atom # 52 mmtype 5 charge: 0.000 atom # 53 mmtype 5 charge: 0.000 atom # 54 mmtype 5 charge: 0.000 atom # 55 mmtype 5 charge: 0.000 atom # 56 mmtype 5 charge: 0.000 The following vdw parameters are read in atom type epsilon radius lpde ihtyp ihdonr 60 2.320 0.4240 0 0 0 The following bending parameters are read in (* for 4-membered ring) (+ for 3-membered ring) atom types k(b) theta(0) ed. type 2 31 60 0.350 95.000 0 14 31 60 0.250 90.000 0 60 31 60 0.450 178.000 0 35 31 60 0.210 89.000 0 58 31 60 0.400 177.000 0 MMX Energy 15.05 STR 1.61 BND 5.13 S-B -0.26 TOR 8.12 VDW 3.82 DIP/CHRG -3.37 Dipole Moment 5.41 Heat of Formation 102.396 kcal/mole; Strain Energy 65.455 start 14 0 * * * * * Energy is minimized within 0.0084 kcal * * * * * * * * * * MM2 energy is 15.0185 kcal/mol * * * * * Accumulated movement is 0.0048 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 9- 4 does not have programmed enthalpy increments. * * * * * error - bond 14- 5 does not have programmed enthalpy increments. 11 C-C SP3-SP3 -0.004 -0.044 -180.400 31 C-H ALIPHATIC -3.205 -99.355 399.900 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 2 NEO (ALKANE) -0.707 -1.414 7 C(SP3)-METHYL -1.510 -10.570 ---------------- --------------- be = -114.418 s = 219.000 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -97.000 Strain Energy (energy+environment corrs.)= 7.038 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 15.02 STR 1.59 BND 5.14 S-B -0.24 TOR 8.11 VDW 3.78 DIP/CHRG -3.38 Dipole Moment 5.44 Incomplete heat of formation -97.000 kcal/mole end 14 The following torsional parameters are read in (* for 4-membered ring) atom type nos. v1 v2 v3 1 2 31 14 0.000 2.700 0.000 5 2 31 14 0.000 5.400 0.000 1 2 31 60 0.000 3.930 0.000 5 2 31 60 0.000 1.970 0.000 2 2 31 60 0.000 5.380 0.000 60 31 35 1 0.000 -1.000 0.000 60 31 58 1 0.000 1.000 0.000 generalized constants for angle 1 2 4 24 (type 60 31 35 20) are used 0.000 0.000 0.000 The following stretching parameters are read in bond type k(s) l(0) l(t2) 31 - 60 3.000 2.7000 0.0000 atom # 1 mmtype 60 charge: 0.200 atom # 2 mmtype 31 charge: 0.656 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 35 charge: -0.050 atom # 6 mmtype 60 charge: 0.200 atom # 7 mmtype 40 charge: 0.000 atom # 8 mmtype 1 charge: 0.107 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.000 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.107 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 1 charge: 0.000 atom # 17 mmtype 1 charge: 0.000 atom # 18 mmtype 40 charge: -0.038 atom # 19 mmtype 40 charge: -0.038 atom # 20 mmtype 40 charge: -0.038 atom # 21 mmtype 40 charge: -0.038 atom # 22 mmtype 40 charge: -0.038 atom # 23 mmtype 5 charge: 0.038 atom # 24 mmtype 20 charge: -0.100 atom # 25 mmtype 20 charge: -0.100 atom # 26 mmtype 20 charge: -0.100 atom # 27 mmtype 20 charge: -0.100 atom # 28 mmtype 5 charge: 0.000 atom # 29 mmtype 5 charge: 0.000 atom # 30 mmtype 5 charge: 0.000 atom # 31 mmtype 5 charge: 0.000 atom # 32 mmtype 5 charge: 0.000 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 atom # 39 mmtype 5 charge: 0.000 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 atom # 45 mmtype 5 charge: 0.000 atom # 46 mmtype 5 charge: 0.000 atom # 47 mmtype 5 charge: 0.000 atom # 48 mmtype 5 charge: 0.000 atom # 49 mmtype 5 charge: 0.000 atom # 50 mmtype 5 charge: 0.038 atom # 51 mmtype 5 charge: 0.038 atom # 52 mmtype 5 charge: 0.038 atom # 53 mmtype 5 charge: 0.038 atom # 54 mmtype 5 charge: 0.038 The following vdw parameters are read in atom type epsilon radius lpde ihtyp ihdonr 60 2.320 0.4240 0 0 0 The following bending parameters are read in (* for 4-membered ring) (+ for 3-membered ring) atom types k(b) theta(0) ed. type 2 31 60 0.350 95.000 0 14 31 60 0.250 90.000 0 60 31 60 0.450 178.000 0 35 31 60 0.210 89.000 0 58 31 60 0.400 177.000 0 MMX Energy 27.53 STR 1.76 BND 8.27 S-B -0.39 TOR 17.37 VDW 6.54 DIP/CHRG -6.03 Dipole Moment 44.50 Heat of Formation -97.000 kcal/mole; Strain Energy 7.038 start 15 0 * * * * * Energy is minimized within 0.0081 kcal * * * * * * * * * * MM2 energy is 27.4989 kcal/mol * * * * * Accumulated movement is 0.0042 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 8- 4 does not have programmed enthalpy increments. * * * * * error - bond 13- 5 does not have programmed enthalpy increments. 8 C-C SP3-SP3 -0.004 -0.032 -131.200 22 C-H ALIPHATIC -3.205 -70.510 283.800 6 C-H OLEFINIC -3.205 -19.230 82.800 6 C-C SP2 BENZENE 4.600 27.600 0.000 S contrib. above is unk. 1 C-C SP2-SP2 RE=0 -2.500 -2.500 0.000 S contrib. above is unk. 2 NEO (ALKANE) -0.707 -1.414 6 C(SP3)-METHYL -1.510 -9.060 ---------------- --------------- be = -75.146 s = 235.400 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -45.247 Strain Energy (energy+environment corrs.)= 21.739 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 27.50 STR 1.72 BND 8.27 S-B -0.36 TOR 17.39 VDW 6.50 DIP/CHRG -6.03 Dipole Moment 44.49 Incomplete heat of formation -45.247 kcal/mole end 15 MMX Energy 27.50 STR 1.72 BND 8.27 S-B -0.36 TOR 17.39 VDW 6.50 DIP/CHRG -6.03 Dipole Moment 44.49 Incomplete heat of formation -45.247 kcal/mole end 15