Biaryl 1 Tot. E = 50.8672 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.470675 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.411788 2 50.967899 4 -130.479860 UNK 1 6 C03 803 803 3 1.411893 4 120.445865 5 178.792064 UNK 1 7 C04 804 804 4 1.411794 3 120.282305 5 45.814660 UNK 1 8 C05 805 805 4 1.411893 3 120.446339 7 178.792883 UNK 1 9 C06 806 806 7 1.408905 4 120.397155 3 179.311027 UNK 1 10 H07 807 807 7 1.080312 4 119.981754 9 180.660626 UNK 1 11 C08 808 808 9 1.408161 7 120.035085 4 359.817542 UNK 1 12 H09 809 809 9 1.080444 7 119.911538 11 180.229020 UNK 1 13 C0A 810 810 11 1.408170 9 119.875948 7 359.890616 UNK 1 14 H0B 811 811 11 1.080768 9 120.062075 13 180.101860 UNK 1 15 H0C 812 812 13 1.080444 11 120.051224 9 179.965008 UNK 1 16 H0D 813 813 8 1.080289 4 120.003992 3 1.453048 UNK 1 17 C0E 814 814 5 1.408905 3 120.397218 4 179.310518 UNK 1 18 H0F 815 815 5 1.080301 3 119.979961 17 180.660983 UNK 1 19 C0G 816 816 17 1.408159 5 120.035955 3 359.817629 UNK 1 20 H0H 817 817 17 1.080434 5 119.913086 19 180.229365 UNK 1 21 C0I 818 818 19 1.408169 17 119.874921 5 359.890818 UNK 1 22 H0J 819 819 19 1.080768 17 120.062329 21 180.101975 UNK 1 23 H0K 820 820 21 1.080433 19 120.049177 17 179.965162 UNK 1 24 H0M 821 821 6 1.080278 3 120.001945 4 1.453831 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Additional Bonds follow (2I4) 6 21 8 13 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 18 5 17 21 6 3 24 6 21 10 7 9 13 8 4 16 8 13 12 9 11 14 11 13 11 13 8 15 13 8 20 17 19 22 19 21 19 21 6 23 21 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 165 165 2.000000 10 162 162 2.000000 11 165 165 2.000000 12 162 162 2.000000 13 165 165 2.000000 14 162 162 2.000000 15 165 165 2.000000 16 165 165 2.000000 17 165 165 2.000000 18 162 162 2.000000 19 165 165 2.000000 20 162 162 2.000000 21 165 165 2.000000 22 162 162 2.000000 23 165 165 2.000000 24 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 223 223 7 4 3 6 223 223 8 4 3 6 223 223 18 5 3 4 165 165 17 5 3 6 165 165 18 5 3 6 165 165 21 6 3 4 165 165 21 6 3 5 165 165 24 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 13 8 4 3 165 165 13 8 4 7 165 165 16 8 4 7 165 165 20 17 5 3 165 165 19 17 5 18 165 165 20 17 5 18 165 165 19 21 6 3 165 165 23 21 6 3 165 165 19 21 6 24 165 165 23 21 6 24 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 11 13 8 4 165 165 15 13 8 4 165 165 11 13 8 16 165 165 15 13 8 16 165 165 14 11 9 7 165 165 13 11 9 12 165 165 14 11 9 12 165 165 8 13 11 9 165 165 8 13 11 14 165 165 15 13 11 14 165 165 22 19 17 5 165 165 21 19 17 20 165 165 22 19 17 20 165 165 6 21 19 17 165 165 6 21 19 22 165 165 23 21 19 22 165 165 16 8 13 4 162 162 15 13 11 8 162 162 24 6 21 3 162 162 23 21 19 6 162 162 7 4 3 5 223 223 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! -0.043611 3.550000 0.070000 801 6 C! -0.043607 3.550000 0.070000 802 6 CA -0.133615 3.550000 0.070000 803 6 CA -0.133615 3.550000 0.070000 804 6 CA -0.133617 3.550000 0.070000 805 6 CA -0.133617 3.550000 0.070000 806 6 CA -0.148958 3.550000 0.070000 807 1 HA 0.152658 2.420000 0.030000 808 6 CA -0.145731 3.550000 0.070000 809 1 HA 0.150110 2.420000 0.030000 810 6 CA -0.148958 3.550000 0.070000 811 1 HA 0.148955 2.420000 0.030000 812 1 HA 0.150110 2.420000 0.030000 813 1 HA 0.152658 2.420000 0.030000 814 6 CA -0.148955 3.550000 0.070000 815 1 HA 0.152656 2.420000 0.030000 816 6 CA -0.145735 3.550000 0.070000 817 1 HA 0.150107 2.420000 0.030000 818 6 CA -0.148955 3.550000 0.070000 819 1 HA 0.148957 2.420000 0.030000 820 1 HA 0.150107 2.420000 0.030000 821 1 HA 0.152656 2.420000 0.030000 Biaryl 2 Tot. E = 76.7480 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.482519 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.415548 2 30.850854 4 -179.956250 UNK 1 6 C03 803 803 3 1.415548 4 120.850890 5 179.998251 UNK 1 7 N04 804 804 4 1.356238 3 117.954986 5 0.026010 UNK 1 8 N05 805 805 4 1.356236 3 117.954877 7 179.996822 UNK 1 9 C06 806 806 7 1.349031 4 117.795562 3 179.997457 UNK 1 10 C07 807 807 9 1.406165 7 122.025237 4 359.999613 UNK 1 11 H08 808 808 9 1.080195 7 116.679633 10 180.000292 UNK 1 12 C09 809 809 10 1.406166 9 116.268250 7 0.000248 UNK 1 13 H0A 810 810 10 1.080085 9 121.865825 12 179.999608 UNK 1 14 H0B 811 811 12 1.080195 10 121.295291 9 179.999499 UNK 1 15 C0C 812 812 5 1.409629 3 120.923742 4 179.999295 UNK 1 16 H0D 813 813 5 1.080248 3 119.778022 15 179.999888 UNK 1 17 C0E 814 814 15 1.407289 5 120.065343 3 359.999022 UNK 1 18 H0F 815 815 15 1.080426 5 119.824695 17 180.000792 UNK 1 19 C0G 816 816 17 1.407289 15 119.723582 5 0.000622 UNK 1 20 H0H 817 817 17 1.080838 15 120.138400 19 179.999684 UNK 1 21 H0I 818 818 19 1.080426 17 120.109893 15 179.999714 UNK 1 22 H0J 819 819 6 1.080248 3 119.778014 4 0.001405 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Additional Bonds follow (2I4) 6 19 8 12 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 16 5 15 19 6 3 22 6 19 12 8 4 11 9 10 13 10 12 10 12 8 14 12 8 18 15 17 20 17 19 17 19 6 21 19 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 165 165 2.000000 10 165 165 2.000000 11 162 162 2.000000 12 165 165 2.000000 13 162 162 2.000000 14 165 165 2.000000 15 165 165 2.000000 16 162 162 2.000000 17 165 165 2.000000 18 162 162 2.000000 19 165 165 2.000000 20 162 162 2.000000 21 165 165 2.000000 22 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 224 224 7 4 3 6 224 224 8 4 3 6 224 224 16 5 3 4 165 165 15 5 3 6 165 165 16 5 3 6 165 165 19 6 3 4 165 165 19 6 3 5 165 165 22 6 3 5 165 165 9 7 4 8 165 165 12 8 4 3 165 165 12 8 4 7 165 165 18 15 5 3 165 165 17 15 5 16 165 165 18 15 5 16 165 165 17 19 6 3 165 165 21 19 6 3 165 165 17 19 6 22 165 165 21 19 6 22 165 165 11 9 7 4 165 165 10 12 8 4 165 165 14 12 8 4 165 165 13 10 9 7 165 165 12 10 9 11 165 165 13 10 9 11 165 165 8 12 10 9 165 165 8 12 10 13 165 165 14 12 10 13 165 165 20 17 15 5 165 165 19 17 15 18 165 165 20 17 15 18 165 165 6 19 17 15 165 165 6 19 17 20 165 165 21 19 17 20 165 165 14 12 8 13 162 162 22 6 3 19 162 162 21 19 6 17 162 162 7 4 3 5 224 224 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! -0.053407 3.550000 0.070000 801 6 C! 0.314814 3.550000 0.070000 802 6 CA -0.090525 3.550000 0.070000 803 6 CA -0.090525 3.550000 0.070000 804 7 NC -0.444457 3.250000 0.170000 805 7 NC -0.444461 3.250000 0.170000 806 6 CA 0.095401 3.550000 0.070000 807 6 CA -0.274685 3.550000 0.070000 808 1 HA 0.187551 2.420000 0.030000 809 6 CA 0.095403 3.550000 0.070000 810 1 HA 0.177873 2.420000 0.030000 811 1 HA 0.187551 2.420000 0.030000 812 6 CA -0.169072 3.550000 0.070000 813 1 HA 0.172129 2.420000 0.030000 814 6 CA -0.122662 3.550000 0.070000 815 1 HA 0.153236 2.420000 0.030000 816 6 CA -0.169073 3.550000 0.070000 817 1 HA 0.149543 2.420000 0.030000 818 1 HA 0.153236 2.420000 0.030000 819 1 HA 0.172129 2.420000 0.030000 Biaryl 3 Tot. E = 32.6977 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.470769 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.411682 2 34.967010 4 -151.248180 UNK 1 6 C03 803 803 3 1.412453 4 120.716586 5 180.489817 UNK 1 7 C04 804 804 4 1.425410 3 128.034376 5 18.583380 UNK 1 8 C05 805 805 4 1.369280 3 126.545188 7 180.764423 UNK 1 9 C06 806 806 7 1.366655 4 106.438073 3 180.363111 UNK 1 10 H07 807 807 7 1.080070 4 127.885130 9 180.458089 UNK 1 11 O08 808 808 9 1.359434 7 110.701980 4 0.204666 UNK 1 12 H09 809 809 9 1.080980 7 134.123425 11 180.016708 UNK 1 13 H0A 810 810 8 1.080056 4 133.961101 3 0.118008 UNK 1 14 C0B 811 811 5 1.408932 3 120.490916 4 180.215856 UNK 1 15 H0C 812 812 5 1.079323 3 120.180759 14 180.521891 UNK 1 16 C0D 813 813 14 1.407852 5 120.047200 3 0.123044 UNK 1 17 H0E 814 814 14 1.080384 5 119.898742 16 180.072012 UNK 1 18 C0F 815 815 16 1.407884 14 119.826699 5 0.044972 UNK 1 19 H0G 816 816 16 1.080809 14 120.078896 18 179.928874 UNK 1 20 H0H 817 817 18 1.080409 16 120.012797 14 179.772623 UNK 1 21 H0I 818 818 6 1.079211 3 120.394177 4 0.296045 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bonds follow (2I4) 6 18 8 11 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 15 5 14 18 6 3 21 6 18 10 7 9 11 8 4 13 8 11 12 9 11 9 11 8 17 14 16 19 16 18 16 18 6 20 18 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 165 165 5.000000 10 162 162 2.000000 11 165 165 5.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 15 162 162 2.000000 16 165 165 2.000000 17 162 162 2.000000 18 165 165 2.000000 19 162 162 2.000000 20 165 165 2.000000 21 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 228 228 7 4 3 6 228 228 8 4 3 6 228 228 15 5 3 4 165 165 14 5 3 6 165 165 15 5 3 6 165 165 18 6 3 4 165 165 18 6 3 5 165 165 21 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 11 8 4 3 165 165 11 8 4 7 165 165 13 8 4 7 165 165 17 14 5 3 165 165 16 14 5 15 165 165 17 14 5 15 165 165 16 18 6 3 165 165 20 18 6 3 165 165 16 18 6 21 165 165 20 18 6 21 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 9 11 8 4 165 165 9 11 8 13 165 165 8 11 9 7 165 165 8 11 9 12 165 165 19 16 14 5 165 165 18 16 14 17 165 165 19 16 14 17 165 165 6 18 16 14 165 165 6 18 16 19 165 165 20 18 16 19 165 165 13 8 4 11 162 162 21 6 3 18 162 162 20 18 6 16 162 162 7 4 3 5 228 228 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! -0.001436 3.550000 0.070000 801 6 CS -0.115248 3.550000 0.070000 802 6 CA -0.137199 3.550000 0.070000 803 6 CA -0.137199 3.550000 0.070000 804 6 CS -0.215357 3.550000 0.070000 805 6 CW -0.072020 3.550000 0.070000 806 6 CW -0.088425 3.550000 0.070000 807 1 HA 0.185654 2.420000 0.030000 808 8 OS -0.158388 2.900000 0.140000 809 1 HA 0.216851 2.420000 0.030000 810 1 HA 0.216644 2.420000 0.030000 811 6 CA -0.146040 3.550000 0.070000 812 1 HA 0.148922 2.420000 0.030000 813 6 CA -0.148693 3.550000 0.070000 814 1 HA 0.149973 2.420000 0.030000 815 6 CA -0.146040 3.550000 0.070000 816 1 HA 0.149104 2.420000 0.030000 817 1 HA 0.149973 2.420000 0.030000 818 1 HA 0.148922 2.420000 0.030000 Biaryl 4 Tot. E = 55.6974 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.470334 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.411462 2 42.353873 4 137.994330 UNK 1 6 C03 803 803 3 1.412252 4 120.754359 5 179.800353 UNK 1 7 C04 804 804 4 1.426990 3 126.064668 5 -31.801940 UNK 1 8 C05 805 805 4 1.383161 3 122.748681 7 179.640484 UNK 1 9 C06 806 806 7 1.380388 4 112.747642 3 179.805359 UNK 1 10 H07 807 807 7 1.080359 4 125.763199 9 179.493807 UNK 1 11 S08 808 808 9 1.705626 7 111.548359 4 359.870836 UNK 1 12 H09 809 809 9 1.080319 7 128.598170 11 179.921255 UNK 1 13 H0A 810 810 8 1.079695 4 128.381992 3 359.364510 UNK 1 14 C0B 811 811 5 1.409010 3 120.441926 4 179.933870 UNK 1 15 H0C 812 812 5 1.079787 3 120.055575 14 179.324737 UNK 1 16 C0D 813 813 14 1.408048 5 120.037553 3 359.929211 UNK 1 17 H0E 814 814 14 1.080445 5 119.923588 16 179.855134 UNK 1 18 C0F 815 815 16 1.408052 14 119.855946 5 359.981290 UNK 1 19 H0G 816 816 16 1.080838 14 120.074428 18 180.033233 UNK 1 20 H0H 817 817 18 1.080446 16 120.041379 14 180.219931 UNK 1 21 H0I 818 818 6 1.079731 3 120.160886 4 359.371180 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bonds follow (2I4) 6 18 8 11 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 15 5 14 18 6 3 21 6 18 10 7 9 11 8 4 13 8 11 12 9 11 9 11 8 17 14 16 19 16 18 16 18 6 20 18 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 165 165 5.000000 10 162 162 2.000000 11 165 165 2.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 15 162 162 2.000000 16 165 165 2.000000 17 162 162 2.000000 18 165 165 2.000000 19 162 162 2.000000 20 165 165 2.000000 21 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 226 226 7 4 3 6 226 226 8 4 3 6 226 226 15 5 3 4 165 165 14 5 3 6 165 165 15 5 3 6 165 165 18 6 3 4 165 165 18 6 3 5 165 165 21 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 11 8 4 3 165 165 11 8 4 7 165 165 13 8 4 7 165 165 17 14 5 3 165 165 16 14 5 15 165 165 17 14 5 15 165 165 16 18 6 3 165 165 20 18 6 3 165 165 16 18 6 21 165 165 20 18 6 21 165 165 12 9 7 4 165 165 11 9 7 10 170 170 12 9 7 10 165 165 9 11 8 4 165 165 9 11 8 13 165 165 8 11 9 7 165 165 8 11 9 12 165 165 19 16 14 5 165 165 18 16 14 17 165 165 19 16 14 17 165 165 6 18 16 14 165 165 6 18 16 19 165 165 20 18 16 19 165 165 21 6 3 18 162 162 20 18 6 16 162 162 13 8 11 4 162 162 7 4 3 5 226 226 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! -0.012465 3.550000 0.070000 801 6 CS -0.045659 3.550000 0.070000 802 6 CA -0.133286 3.550000 0.070000 803 6 CA -0.133286 3.550000 0.070000 804 6 CS -0.138442 3.550000 0.070000 805 6 CP -0.237924 3.550000 0.070000 806 6 CP -0.252775 3.550000 0.070000 807 1 HA 0.177233 2.420000 0.030000 808 16 S 0.082055 3.550000 0.250000 809 1 HA 0.194214 2.420000 0.030000 810 1 HA 0.194236 2.420000 0.030000 811 6 CA -0.148605 3.550000 0.070000 812 1 HA 0.151212 2.420000 0.030000 813 6 CA -0.146997 3.550000 0.070000 814 1 HA 0.149657 2.420000 0.030000 815 6 CA -0.148605 3.550000 0.070000 816 1 HA 0.148569 2.420000 0.030000 817 1 HA 0.149657 2.420000 0.030000 818 1 HA 0.151212 2.420000 0.030000 Biaryl 5 Tot. E = 34.6133 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.470561 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.411661 2 30.372991 4 180.000000 UNK 1 6 C03 803 803 3 1.411793 4 120.439272 5 179.999976 UNK 1 7 C04 804 804 4 1.369479 3 132.507065 5 0.000000 UNK 1 8 O05 805 805 4 1.364979 3 117.788951 7 180.000004 UNK 1 9 C06 806 806 7 1.422995 4 106.716799 3 180.000003 UNK 1 10 H07 807 807 7 1.079755 4 125.919050 9 179.999999 UNK 1 11 C08 808 808 9 1.365408 7 105.920029 4 0.000000 UNK 1 12 H09 809 809 9 1.080744 7 127.968495 11 180.000000 UNK 1 13 H0A 810 810 11 1.080820 9 134.306889 7 180.000000 UNK 1 14 C0B 811 811 5 1.409309 3 120.434108 4 180.000019 UNK 1 15 H0C 812 812 5 1.079218 3 120.103362 14 179.999967 UNK 1 16 C0D 813 813 14 1.408194 5 120.046554 3 359.999967 UNK 1 17 H0E 814 814 14 1.080450 5 119.922201 16 180.000031 UNK 1 18 C0F 815 815 16 1.408138 14 119.843960 5 0.000023 UNK 1 19 H0G 816 816 16 1.080835 14 120.099884 18 180.000010 UNK 1 20 H0H 817 817 18 1.080429 16 120.127702 14 180.000008 UNK 1 21 H0I 818 818 6 1.080373 3 119.890867 4 0.000009 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bonds follow (2I4) 6 18 8 11 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 15 5 14 18 6 3 21 6 18 10 7 9 11 8 4 12 9 11 9 11 8 13 11 8 17 14 16 19 16 18 16 18 6 20 18 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 165 165 2.000000 10 162 162 2.000000 11 165 165 5.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 15 162 162 2.000000 16 165 165 2.000000 17 162 162 2.000000 18 165 165 2.000000 19 162 162 2.000000 20 165 165 2.000000 21 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 227 227 7 4 3 6 226 226 8 4 3 6 227 227 15 5 3 4 165 165 14 5 3 6 165 165 15 5 3 6 165 165 18 6 3 4 165 165 18 6 3 5 165 165 21 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 11 8 4 3 165 165 11 8 4 7 165 165 17 14 5 3 165 165 16 14 5 15 165 165 17 14 5 15 165 165 16 18 6 3 165 165 20 18 6 3 165 165 16 18 6 21 165 165 20 18 6 21 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 9 11 8 4 165 165 13 11 8 4 165 165 8 11 9 7 165 165 8 11 9 12 165 165 13 11 9 12 165 165 19 16 14 5 165 165 18 16 14 17 165 165 19 16 14 17 165 165 6 18 16 14 165 165 6 18 16 19 165 165 20 18 16 19 165 165 13 11 9 8 162 162 20 18 6 16 162 162 21 6 18 3 162 162 7 4 3 5 226 226 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! -0.016719 3.550000 0.070000 801 6 CW 0.024428 3.550000 0.070000 802 6 CA -0.123553 3.550000 0.070000 803 6 CA -0.123553 3.550000 0.070000 804 6 CS -0.211763 3.550000 0.070000 805 8 OS -0.162742 2.900000 0.140000 806 6 CS -0.225733 3.550000 0.070000 807 1 HA 0.183143 2.420000 0.030000 808 6 CW -0.078458 3.550000 0.070000 809 1 HA 0.185349 2.420000 0.030000 810 1 HA 0.216772 2.420000 0.030000 811 6 CA -0.149178 3.550000 0.070000 812 1 HA 0.157813 2.420000 0.030000 813 6 CA -0.140697 3.550000 0.070000 814 1 HA 0.152781 2.420000 0.030000 815 6 CA -0.149178 3.550000 0.070000 816 1 HA 0.150695 2.420000 0.030000 817 1 HA 0.152781 2.420000 0.030000 818 1 HA 0.157813 2.420000 0.030000 Biaryl 6 Tot. E = 55.6565 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.471449 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.412521 2 38.845349 4 143.800270 UNK 1 6 C03 803 803 3 1.412482 4 120.684491 5 179.819107 UNK 1 7 C04 804 804 4 1.383567 3 127.588346 5 -25.300700 UNK 1 8 S05 805 805 4 1.715786 3 121.867760 7 179.321545 UNK 1 9 C06 806 806 7 1.424555 4 112.864311 3 179.457955 UNK 1 10 H07 807 807 7 1.079989 4 121.705837 9 179.483948 UNK 1 11 C08 808 808 9 1.379301 7 112.177823 4 359.933923 UNK 1 12 H09 809 809 9 1.080867 7 126.010237 11 179.909418 UNK 1 13 H0A 810 810 11 1.080325 9 128.757406 7 180.015031 UNK 1 14 C0B 811 811 5 1.408933 3 120.600300 4 179.828560 UNK 1 15 H0C 812 812 5 1.079414 3 120.209539 14 179.298947 UNK 1 16 C0D 813 813 14 1.407647 5 120.052316 3 359.967967 UNK 1 17 H0E 814 814 14 1.080389 5 119.910326 16 179.839061 UNK 1 18 C0F 815 815 16 1.407639 14 119.783024 5 0.038369 UNK 1 19 H0G 816 816 16 1.080800 14 120.120241 18 179.950089 UNK 1 20 H0H 817 817 18 1.080400 16 120.069678 14 180.065339 UNK 1 21 H0I 818 818 6 1.079879 3 120.247659 4 359.739754 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bonds follow (2I4) 6 18 8 11 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 15 5 14 18 6 3 21 6 18 10 7 9 11 8 4 12 9 11 9 11 8 13 11 8 17 14 16 19 16 18 16 18 6 20 18 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 165 165 2.000000 10 162 162 2.000000 11 165 165 5.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 15 162 162 2.000000 16 165 165 2.000000 17 162 162 2.000000 18 165 165 2.000000 19 162 162 2.000000 20 165 165 2.000000 21 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 229 229 7 4 3 6 228 228 8 4 3 6 229 229 15 5 3 4 165 165 14 5 3 6 165 165 15 5 3 6 165 165 18 6 3 4 165 165 18 6 3 5 165 165 21 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 170 170 11 8 4 3 165 165 11 8 4 7 165 165 17 14 5 3 165 165 16 14 5 15 165 165 17 14 5 15 165 165 16 18 6 3 165 165 20 18 6 3 165 165 16 18 6 21 165 165 20 18 6 21 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 9 11 8 4 165 165 13 11 8 4 165 165 8 11 9 7 165 165 8 11 9 12 170 170 13 11 9 12 165 165 19 16 14 5 165 165 18 16 14 17 165 165 19 16 14 17 165 165 6 18 16 14 165 165 6 18 16 19 165 165 20 18 16 19 165 165 13 11 8 9 162 162 21 6 18 3 162 162 20 18 6 16 162 162 7 4 3 5 228 228 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! -0.004600 3.550000 0.070000 801 6 CP -0.135891 3.550000 0.070000 802 6 CA -0.134127 3.550000 0.070000 803 6 CA -0.134127 3.550000 0.070000 804 6 CS -0.149218 3.550000 0.070000 805 16 S 0.086483 3.550000 0.250000 806 6 CS -0.151744 3.550000 0.070000 807 1 HA 0.176350 2.420000 0.030000 808 6 CP -0.246473 3.550000 0.070000 809 1 HA 0.176495 2.420000 0.030000 810 1 HA 0.194400 2.420000 0.030000 811 6 CA -0.144840 3.550000 0.070000 812 1 HA 0.152453 2.420000 0.030000 813 6 CA -0.145723 3.550000 0.070000 814 1 HA 0.151432 2.420000 0.030000 815 6 CA -0.144840 3.550000 0.070000 816 1 HA 0.150087 2.420000 0.030000 817 1 HA 0.151432 2.420000 0.030000 818 1 HA 0.152453 2.420000 0.030000 Biaryl 7 Tot. E = 69.7188 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.468492 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.410257 2 139.917512 4 140.482220 UNK 1 6 C03 803 803 3 1.411934 4 120.874072 5 180.140168 UNK 1 7 N04 804 804 4 1.380613 3 121.693903 5 -151.836030 UNK 1 8 C05 805 805 4 1.367967 3 131.661057 7 179.604260 UNK 1 9 C06 806 806 7 1.380831 4 110.453652 3 179.990753 UNK 1 10 H07 807 807 7 1.009573 4 124.021051 9 181.284898 UNK 1 11 C08 808 808 9 1.366015 7 106.986071 4 359.861964 UNK 1 12 H09 809 809 9 1.082200 7 121.763146 11 180.232031 UNK 1 13 H0A 810 810 11 1.080912 9 125.289364 7 179.991975 UNK 1 14 H0B 811 811 8 1.080425 4 124.962937 3 0.520435 UNK 1 15 C0C 812 812 5 1.409062 3 120.407243 4 179.822698 UNK 1 16 H0D 813 813 5 1.079947 3 119.781703 15 180.545522 UNK 1 17 C0E 814 814 15 1.408294 5 120.003017 3 0.136642 UNK 1 18 H0F 815 815 15 1.080443 5 119.896052 17 180.064944 UNK 1 19 C0G 816 816 17 1.408352 15 119.887033 5 0.093157 UNK 1 20 H0H 817 817 17 1.080819 15 120.033919 19 179.830915 UNK 1 21 H0I 818 818 19 1.080431 17 120.006356 15 179.558048 UNK 1 22 H0J 819 819 6 1.079026 3 120.162588 4 1.213363 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Additional Bonds follow (2I4) 6 19 8 11 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 16 5 15 19 6 3 22 6 19 10 7 9 11 8 4 14 8 11 12 9 11 9 11 8 13 11 8 18 15 17 20 17 19 17 19 6 21 19 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 171 171 2.000000 10 161 161 2.000000 11 171 171 2.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 15 165 165 2.000000 16 162 162 2.000000 17 165 165 2.000000 18 162 162 2.000000 19 165 165 2.000000 20 162 162 2.000000 21 165 165 2.000000 22 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 226 226 7 4 3 6 231 231 8 4 3 6 226 226 16 5 3 4 165 165 15 5 3 6 165 165 16 5 3 6 165 165 19 6 3 4 165 165 19 6 3 5 165 165 22 6 3 5 165 165 10 7 4 3 171 171 9 7 4 8 171 171 10 7 4 8 171 171 11 8 4 3 165 165 11 8 4 7 165 165 14 8 4 7 165 165 18 15 5 3 165 165 17 15 5 16 165 165 18 15 5 16 165 165 17 19 6 3 165 165 21 19 6 3 165 165 17 19 6 22 165 165 21 19 6 22 165 165 12 9 7 4 171 171 11 9 7 10 171 171 12 9 7 10 171 171 9 11 8 4 165 165 13 11 8 4 165 165 9 11 8 14 165 165 13 11 8 14 165 165 8 11 9 7 165 165 8 11 9 12 165 165 13 11 9 12 165 165 20 17 15 5 165 165 19 17 15 18 165 165 20 17 15 18 165 165 6 19 17 15 165 165 6 19 17 20 165 165 21 19 17 20 165 165 13 11 8 9 162 162 14 8 4 11 162 162 21 19 17 6 162 162 22 6 19 3 162 162 7 4 3 5 231 231 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! -0.009344 3.550000 0.070000 801 6 CW 0.040316 3.550000 0.070000 802 6 CA -0.139974 3.550000 0.070000 803 6 CA -0.139974 3.550000 0.070000 804 7 NA -0.555074 3.250000 0.170000 805 6 CS -0.198132 3.550000 0.070000 806 6 CW -0.049490 3.550000 0.070000 807 1 H 0.426782 0.000000 0.000000 808 6 CS -0.222362 3.550000 0.070000 809 1 HA 0.189597 2.420000 0.030000 810 1 HA 0.170804 2.420000 0.030000 811 1 HA 0.169814 2.420000 0.030000 812 6 CA -0.142671 3.550000 0.070000 813 1 HA 0.149797 2.420000 0.030000 814 6 CA -0.149320 3.550000 0.070000 815 1 HA 0.151035 2.420000 0.030000 816 6 CA -0.142671 3.550000 0.070000 817 1 HA 0.150035 2.420000 0.030000 818 1 HA 0.151035 2.420000 0.030000 819 1 HA 0.149797 2.420000 0.030000 Biaryl 8 Tot. E = 78.5090 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.467257 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.408919 2 112.450348 4 -122.363870 UNK 1 6 C03 803 803 3 1.409978 4 120.713498 5 180.040946 UNK 1 7 N04 804 804 4 1.387878 3 123.023861 5 123.793750 UNK 1 8 C05 805 805 4 1.366913 3 130.176493 7 181.544388 UNK 1 9 C06 806 806 7 1.482525 4 125.929488 3 357.899016 UNK 1 10 C07 807 807 7 1.382428 4 109.876891 9 181.920803 UNK 1 11 H08 808 808 9 1.089795 7 111.058023 4 204.633913 UNK 1 12 H09 809 809 9 1.090776 7 110.716856 11 119.595049 UNK 1 13 H0A 810 810 9 1.089604 7 110.420546 11 239.742391 UNK 1 14 C0B 811 811 10 1.365570 7 107.360585 4 0.953838 UNK 1 15 H0C 812 812 10 1.081388 7 121.774478 14 179.406648 UNK 1 16 H0D 813 813 14 1.080470 10 125.283728 7 179.664882 UNK 1 17 H0E 814 814 8 1.080330 4 124.631051 3 359.190680 UNK 1 18 C0F 815 815 5 1.409234 3 120.231738 4 180.330722 UNK 1 19 H0G 816 816 5 1.080442 3 119.460168 18 179.600659 UNK 1 20 C0H 817 817 18 1.408957 5 119.992755 3 359.877442 UNK 1 21 H0I 818 818 18 1.080411 5 119.881021 20 179.991462 UNK 1 22 C0J 819 819 20 1.408910 18 119.935138 5 359.916207 UNK 1 23 H0K 820 820 20 1.080801 18 120.015433 22 180.200908 UNK 1 24 H0M 821 821 22 1.080367 20 120.101958 18 180.420871 UNK 1 25 H0N 822 822 6 1.079957 3 119.398081 4 358.966524 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Additional Bonds follow (2I4) 6 22 8 14 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 19 5 18 22 6 3 25 6 22 10 7 9 14 8 4 17 8 14 12 9 11 13 9 11 13 9 12 15 10 14 10 14 8 16 14 8 21 18 20 23 20 22 20 22 6 24 22 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 171 171 2.000000 10 161 161 2.000000 11 21 21 10.000000 12 0 0 2.000000 13 0 0 2.000000 14 171 171 2.000000 15 162 162 2.000000 16 165 165 2.000000 17 165 165 2.000000 18 165 165 2.000000 19 162 162 2.000000 20 165 165 2.000000 21 162 162 2.000000 22 165 165 2.000000 23 162 162 2.000000 24 165 165 2.000000 25 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 226 226 7 4 3 6 232 232 8 4 3 6 226 226 19 5 3 4 165 165 18 5 3 6 165 165 19 5 3 6 165 165 22 6 3 4 165 165 22 6 3 5 165 165 25 6 3 5 165 165 10 7 4 3 171 171 9 7 4 8 171 171 10 7 4 8 171 171 14 8 4 3 165 165 14 8 4 7 165 165 17 8 4 7 165 165 21 18 5 3 165 165 20 18 5 19 165 165 21 18 5 19 165 165 20 22 6 3 165 165 24 22 6 3 165 165 20 22 6 25 165 165 24 22 6 25 165 165 12 9 7 4 21 21 13 9 7 4 21 21 11 9 7 10 21 21 12 9 7 10 21 21 13 9 7 10 21 21 15 10 7 4 171 171 14 10 7 9 171 171 15 10 7 9 171 171 10 14 8 4 165 165 16 14 8 4 165 165 10 14 8 17 165 165 16 14 8 17 165 165 8 14 10 7 165 165 8 14 10 15 165 165 16 14 10 15 165 165 23 20 18 5 165 165 22 20 18 21 165 165 23 20 18 21 165 165 6 22 20 18 165 165 6 22 20 23 165 165 24 22 20 23 165 165 24 22 6 20 162 162 25 6 22 3 162 162 17 8 14 4 162 162 16 14 8 10 162 162 7 4 3 5 232 232 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! -0.019401 3.550000 0.070000 801 6 CW 0.020031 3.550000 0.070000 802 6 CA -0.130600 3.550000 0.070000 803 6 CA -0.130600 3.550000 0.070000 804 7 NS -0.370269 3.250000 0.170000 805 6 CS -0.200848 3.550000 0.070000 806 6 CT -0.021547 3.500000 0.066000 807 6 CW -0.070356 3.550000 0.070000 808 1 HC 0.101775 2.500000 0.030000 809 1 HC 0.101775 2.500000 0.030000 810 1 HC 0.101775 2.500000 0.030000 811 6 CS -0.226594 3.550000 0.070000 812 1 HA 0.187364 2.420000 0.030000 813 1 HA 0.169905 2.420000 0.030000 814 1 HA 0.171027 2.420000 0.030000 815 6 CA -0.150687 3.550000 0.070000 816 1 HA 0.155776 2.420000 0.030000 817 6 CA -0.144703 3.550000 0.070000 818 1 HA 0.150846 2.420000 0.030000 819 6 CA -0.150687 3.550000 0.070000 820 1 HA 0.149394 2.420000 0.030000 821 1 HA 0.150846 2.420000 0.030000 822 1 HA 0.155776 2.420000 0.030000 Biaryl 9 Tot. E = 84.1225 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.472367 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.411260 2 150.409002 4 179.917410 UNK 1 6 C03 803 803 3 1.413080 4 121.359861 5 179.998812 UNK 1 7 N04 804 804 4 1.345632 3 125.347681 5 -179.953590 UNK 1 8 N05 805 805 4 1.334376 3 126.245244 7 179.989622 UNK 1 9 C06 806 806 7 1.386143 4 109.970952 3 179.996658 UNK 1 10 H07 807 807 7 1.007030 4 124.425175 9 179.999291 UNK 1 11 C08 808 808 9 1.368190 7 105.074311 4 359.996264 UNK 1 12 H09 809 809 9 1.081714 7 123.613040 11 180.001662 UNK 1 13 H0A 810 810 11 1.081464 9 129.999640 7 180.001378 UNK 1 14 C0B 811 811 5 1.409078 3 120.631015 4 179.998122 UNK 1 15 H0C 812 812 5 1.081080 3 119.279834 14 180.000132 UNK 1 16 C0D 813 813 14 1.408015 5 119.964194 3 0.000867 UNK 1 17 H0E 814 814 14 1.080513 5 119.792193 16 179.998255 UNK 1 18 C0F 815 815 16 1.408269 14 119.845139 5 359.999408 UNK 1 19 H0G 816 816 16 1.080909 14 120.007157 18 179.999217 UNK 1 20 H0H 817 817 18 1.080518 16 119.921266 14 179.999023 UNK 1 21 H0I 818 818 6 1.077726 3 120.388238 4 0.003754 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bonds follow (2I4) 6 18 8 11 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 15 5 14 18 6 3 21 6 18 10 7 9 11 8 4 12 9 11 9 11 8 13 11 8 17 14 16 19 16 18 16 18 6 20 18 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 165 165 5.000000 10 161 161 2.000000 11 165 165 2.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 15 162 162 2.000000 16 165 165 2.000000 17 162 162 2.000000 18 165 165 2.000000 19 162 162 2.000000 20 165 165 2.000000 21 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 233 233 7 4 3 6 231 231 8 4 3 6 233 233 15 5 3 4 165 165 14 5 3 6 165 165 15 5 3 6 165 165 18 6 3 4 165 165 18 6 3 5 165 165 21 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 11 8 4 3 165 165 11 8 4 7 165 165 17 14 5 3 165 165 16 14 5 15 165 165 17 14 5 15 165 165 16 18 6 3 165 165 20 18 6 3 165 165 16 18 6 21 165 165 20 18 6 21 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 9 11 8 4 165 165 13 11 8 4 165 165 8 11 9 7 165 165 8 11 9 12 165 165 13 11 9 12 165 165 19 16 14 5 165 165 18 16 14 17 165 165 19 16 14 17 165 165 6 18 16 14 165 165 6 18 16 19 165 165 20 18 16 19 165 165 13 11 8 9 162 162 21 6 18 3 162 162 20 18 6 16 162 162 7 4 3 5 231 231 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! -0.011603 3.550000 0.070000 801 6 CR 0.212468 3.550000 0.070000 802 6 CA -0.120704 3.550000 0.070000 803 6 CA -0.120704 3.550000 0.070000 804 7 NA -0.561965 3.250000 0.170000 805 7 NB -0.406959 3.250000 0.170000 806 6 CW -0.100132 3.550000 0.070000 807 1 H 0.434303 0.000000 0.000000 808 6 CV -0.077631 3.550000 0.070000 809 1 HA 0.205331 2.420000 0.030000 810 1 HA 0.207582 2.420000 0.030000 811 6 CA -0.148572 3.550000 0.070000 812 1 HA 0.157819 2.420000 0.030000 813 6 CA -0.138080 3.550000 0.070000 814 1 HA 0.153969 2.420000 0.030000 815 6 CA -0.148572 3.550000 0.070000 816 1 HA 0.151661 2.420000 0.030000 817 1 HA 0.153969 2.420000 0.030000 818 1 HA 0.157819 2.420000 0.030000 Biaryl 10 Tot. E = 82.7609 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 N01 801 801 3 1.447042 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.409761 2 55.611029 4 -127.490930 UNK 1 6 C03 803 803 3 1.409831 4 120.240882 5 179.157219 UNK 1 7 C04 804 804 4 1.381998 3 125.320965 5 46.416800 UNK 1 8 C05 805 805 4 1.382069 3 125.413468 7 179.014003 UNK 1 9 C06 806 806 7 1.366985 4 107.704163 3 179.500464 UNK 1 10 H07 807 807 7 1.081201 4 121.096695 9 180.452288 UNK 1 11 C08 808 808 9 1.424186 7 107.666495 4 359.796582 UNK 1 12 H09 809 809 9 1.080838 7 125.224684 11 180.206708 UNK 1 13 H0A 810 810 11 1.080848 9 127.107919 7 179.972800 UNK 1 14 H0B 811 811 8 1.081186 4 121.107312 3 1.033431 UNK 1 15 C0C 812 812 5 1.409108 3 120.245039 4 179.500054 UNK 1 16 H0D 813 813 5 1.080018 3 119.688384 15 180.657653 UNK 1 17 C0E 814 814 15 1.408904 5 119.996796 3 359.904070 UNK 1 18 H0F 815 815 15 1.080432 5 119.876893 17 180.202764 UNK 1 19 C0G 816 816 17 1.408903 15 119.913170 5 359.906704 UNK 1 20 H0H 817 817 17 1.081028 15 120.042777 19 180.074046 UNK 1 21 H0I 818 818 19 1.080428 17 120.124745 15 179.921608 UNK 1 22 H0J 819 819 6 1.079997 3 119.702511 4 1.185740 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Additional Bonds follow (2I4) 6 19 8 11 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 16 5 15 19 6 3 22 6 19 10 7 9 11 8 4 14 8 11 12 9 11 9 11 8 13 11 8 18 15 17 20 17 19 17 19 6 21 19 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 161 161 2.000000 9 165 165 2.000000 10 162 162 2.000000 11 165 165 2.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 15 165 165 2.000000 16 162 162 2.000000 17 165 165 2.000000 18 162 162 2.000000 19 165 165 2.000000 20 162 162 2.000000 21 165 165 2.000000 22 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 234 234 7 4 3 6 234 234 8 4 3 6 234 234 16 5 3 4 165 165 15 5 3 6 165 165 16 5 3 6 165 165 19 6 3 4 165 165 19 6 3 5 165 165 22 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 11 8 4 3 165 165 11 8 4 7 165 165 14 8 4 7 165 165 18 15 5 3 165 165 17 15 5 16 165 165 18 15 5 16 165 165 17 19 6 3 165 165 21 19 6 3 165 165 17 19 6 22 165 165 21 19 6 22 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 9 11 8 4 165 165 13 11 8 4 165 165 9 11 8 14 165 165 13 11 8 14 165 165 8 11 9 7 165 165 8 11 9 12 165 165 13 11 9 12 165 165 20 17 15 5 165 165 19 17 15 18 165 165 20 17 15 18 165 165 6 19 17 15 165 165 6 19 17 20 165 165 21 19 17 20 165 165 21 19 17 6 162 162 22 6 19 3 162 162 14 8 11 4 162 162 13 11 9 8 162 162 7 4 3 5 234 234 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! 0.099367 3.550000 0.070000 801 7 NX -0.274448 3.250000 0.170000 802 6 CA -0.151389 3.550000 0.070000 803 6 CA -0.151389 3.550000 0.070000 804 6 CW -0.091176 3.550000 0.070000 805 6 CW -0.091205 3.550000 0.070000 806 6 CS -0.221514 3.550000 0.070000 807 1 HA 0.189155 2.420000 0.030000 808 6 CS -0.221371 3.550000 0.070000 809 1 HA 0.171376 2.420000 0.030000 810 1 HA 0.171403 2.420000 0.030000 811 1 HA 0.189135 2.420000 0.030000 812 6 CA -0.131483 3.550000 0.070000 813 1 HA 0.163321 2.420000 0.030000 814 6 CA -0.151851 3.550000 0.070000 815 1 HA 0.157687 2.420000 0.030000 816 6 CA -0.131483 3.550000 0.070000 817 1 HA 0.154856 2.420000 0.030000 818 1 HA 0.157687 2.420000 0.030000 819 1 HA 0.163321 2.420000 0.030000 Biaryl 11 Tot. E = 111.0466 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 N01 801 801 3 1.459420 2 149.352820 1 177.503380 UNK 1 5 C02 802 802 3 1.414252 2 28.241649 4 3.363470 UNK 1 6 C03 803 803 3 1.414238 4 120.357535 5 180.036662 UNK 1 7 C04 804 804 4 1.384885 3 127.686211 5 2.596820 UNK 1 8 N05 805 805 4 1.354482 3 121.141968 7 179.939975 UNK 1 9 C06 806 806 7 1.366599 4 107.141528 3 180.023121 UNK 1 10 H07 807 807 7 1.078942 4 122.442424 9 180.106383 UNK 1 11 C08 808 808 9 1.423412 7 104.224310 4 359.956734 UNK 1 12 H09 809 809 9 1.080399 7 126.559553 11 180.048016 UNK 1 13 H0A 810 810 11 1.080893 9 129.363367 7 180.019999 UNK 1 14 C0B 811 811 5 1.409387 3 120.745400 4 180.061599 UNK 1 15 H0C 812 812 5 1.077287 3 120.775043 14 180.165133 UNK 1 16 C0D 813 813 14 1.407384 5 120.125367 3 359.998373 UNK 1 17 H0E 814 814 14 1.080455 5 119.906794 16 180.039821 UNK 1 18 C0F 815 815 16 1.407197 14 119.721184 5 359.980791 UNK 1 19 H0G 816 816 16 1.081073 14 120.180812 18 180.025394 UNK 1 20 H0H 817 817 18 1.080442 16 120.190444 14 180.010558 UNK 1 21 H0I 818 818 6 1.080008 3 119.957903 4 359.990320 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bonds follow (2I4) 6 18 11 8 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 15 5 14 18 6 3 21 6 18 10 7 9 11 8 4 12 9 11 9 11 8 13 11 8 17 14 16 19 16 18 16 18 6 20 18 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 161 161 2.000000 9 165 165 2.000000 10 162 162 2.000000 11 165 165 2.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 15 162 162 2.000000 16 165 165 2.000000 17 162 162 2.000000 18 165 165 2.000000 19 162 162 2.000000 20 165 165 2.000000 21 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 235 235 7 4 3 6 234 234 8 4 3 6 235 235 15 5 3 4 165 165 14 5 3 6 165 165 15 5 3 6 165 165 18 6 3 4 165 165 18 6 3 5 165 165 21 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 11 8 4 3 165 165 11 8 4 7 165 165 17 14 5 3 165 165 16 14 5 15 165 165 17 14 5 15 165 165 16 18 6 3 165 165 20 18 6 3 165 165 16 18 6 21 165 165 20 18 6 21 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 9 11 8 4 165 165 13 11 8 4 165 165 8 11 9 7 165 165 8 11 9 12 165 165 13 11 9 12 165 165 19 16 14 5 165 165 18 16 14 17 165 165 19 16 14 17 165 165 6 18 16 14 165 165 6 18 16 19 165 165 20 18 16 19 165 165 13 11 9 8 162 162 20 18 16 6 162 162 21 6 18 3 162 162 7 4 3 5 234 234 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! 0.130493 3.550000 0.070000 801 7 NX -0.229929 3.250000 0.170000 802 6 CA -0.153110 3.550000 0.070000 803 6 CA -0.153110 3.550000 0.070000 804 6 CW -0.052340 3.550000 0.070000 805 7 NB -0.129838 3.250000 0.170000 806 6 CS -0.269639 3.550000 0.070000 807 1 HA 0.199172 2.420000 0.030000 808 6 CU -0.124643 3.550000 0.070000 809 1 HA 0.192068 2.420000 0.030000 810 1 HA 0.202793 2.420000 0.030000 811 6 CA -0.129066 3.550000 0.070000 812 1 HA 0.166519 2.420000 0.030000 813 6 CA -0.157295 3.550000 0.070000 814 1 HA 0.158044 2.420000 0.030000 815 6 CA -0.129066 3.550000 0.070000 816 1 HA 0.154384 2.420000 0.030000 817 1 HA 0.158044 2.420000 0.030000 818 1 HA 0.166519 2.420000 0.030000 Biaryl 12 Tot. E = 105.1356 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.479784 2 90.000000 1 0.000000 UNK 1 5 N02 802 802 3 1.357752 2 40.499655 4 -135.910790 UNK 1 6 N03 803 803 3 1.357738 4 117.794579 5 180.197833 UNK 1 7 N04 804 804 4 1.357764 3 117.812070 5 32.301350 UNK 1 8 N05 805 805 4 1.357749 3 117.789461 7 180.218169 UNK 1 9 C06 806 806 7 1.348997 4 117.568892 3 180.168712 UNK 1 10 C07 807 807 9 1.407463 7 122.079498 4 359.985664 UNK 1 11 H08 808 808 9 1.080208 7 116.460760 10 179.989756 UNK 1 12 C09 809 809 10 1.407464 9 116.304714 7 0.032963 UNK 1 13 H0A 810 810 10 1.080202 9 121.847546 12 179.994025 UNK 1 14 H0B 811 811 12 1.080209 10 121.459573 9 180.017588 UNK 1 15 C0C 812 812 5 1.349003 3 117.567461 4 180.160372 UNK 1 16 C0D 813 813 15 1.407464 5 122.080078 3 359.975981 UNK 1 17 H0E 814 814 15 1.080198 5 116.461993 16 179.989523 UNK 1 18 C0F 815 815 16 1.407459 15 116.304272 5 0.034127 UNK 1 19 H0G 816 816 16 1.080202 15 121.847705 18 179.996094 UNK 1 20 H0H 817 817 18 1.080199 16 121.457824 15 180.023748 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Additional Bonds follow (2I4) 8 12 6 18 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 18 6 3 12 8 4 11 9 10 13 10 12 10 12 8 14 12 8 17 15 16 19 16 18 16 18 6 20 18 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 165 165 2.000000 10 165 165 2.000000 11 162 162 2.000000 12 165 165 2.000000 13 162 162 2.000000 14 165 165 2.000000 15 165 165 2.000000 16 165 165 2.000000 17 162 162 2.000000 18 165 165 2.000000 19 162 162 2.000000 20 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 225 225 7 4 3 6 225 225 8 4 3 6 225 225 15 5 3 6 165 165 18 6 3 4 165 165 18 6 3 5 165 165 9 7 4 8 165 165 12 8 4 3 165 165 12 8 4 7 165 165 17 15 5 3 165 165 16 18 6 3 165 165 20 18 6 3 165 165 11 9 7 4 165 165 10 12 8 4 165 165 14 12 8 4 165 165 13 10 9 7 165 165 12 10 9 11 165 165 13 10 9 11 165 165 8 12 10 9 165 165 8 12 10 13 165 165 14 12 10 13 165 165 19 16 15 5 165 165 18 16 15 17 165 165 19 16 15 17 165 165 6 18 16 15 165 165 6 18 16 19 165 165 20 18 16 19 165 165 14 12 8 10 162 162 20 18 16 6 162 162 7 4 3 5 225 225 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! 0.258316 3.550000 0.070000 801 6 C! 0.258324 3.550000 0.070000 802 7 NC -0.334882 3.250000 0.170000 803 7 NC -0.334975 3.250000 0.170000 804 7 NC -0.334882 3.250000 0.170000 805 7 NC -0.335016 3.250000 0.170000 806 6 CA 0.051413 3.550000 0.070000 807 6 CA -0.254545 3.550000 0.070000 808 1 HA 0.192060 2.420000 0.030000 809 6 CA 0.051432 3.550000 0.070000 810 1 HA 0.179155 2.420000 0.030000 811 1 HA 0.192053 2.420000 0.030000 812 6 CA 0.051408 3.550000 0.070000 813 6 CA -0.254549 3.550000 0.070000 814 1 HA 0.192056 2.420000 0.030000 815 6 CA 0.051424 3.550000 0.070000 816 1 HA 0.179157 2.420000 0.030000 817 1 HA 0.192050 2.420000 0.030000 Biaryl 13 Tot. E = 56.7878 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 N00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.353814 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.349516 2 152.831391 4 -179.945600 UNK 1 6 C03 803 803 4 1.467444 3 117.573078 5 180.438417 UNK 1 7 N04 804 804 4 1.353103 3 125.171042 6 179.299645 UNK 1 8 C05 805 805 6 1.423737 4 128.079388 3 176.154670 UNK 1 9 C06 806 806 6 1.367138 4 126.226212 8 180.623328 UNK 1 10 C07 807 807 8 1.367517 6 106.363485 4 180.307120 UNK 1 11 H08 808 808 8 1.080477 6 126.604776 10 180.041165 UNK 1 12 O09 809 809 10 1.361965 8 110.669129 6 0.141885 UNK 1 13 H0A 810 810 10 1.080892 8 134.051889 12 179.923360 UNK 1 14 H0B 811 811 9 1.079988 6 132.531287 4 359.759205 UNK 1 15 C0C 812 812 7 1.349246 4 117.184548 3 0.280330 UNK 1 16 C0D 813 813 15 1.407458 7 122.064437 4 359.868599 UNK 1 17 H0E 814 814 15 1.080069 7 116.605792 16 180.032094 UNK 1 18 H0F 815 815 16 1.080153 15 121.818279 7 180.023308 UNK 1 19 H0G 816 816 5 1.080257 3 116.677746 4 180.064273 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Additional Bonds follow (2I4) 9 12 16 5 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Additional Bond Angles follow (3I4) 5 3 4 7 4 6 16 5 3 19 5 16 9 6 8 11 8 10 12 9 6 14 9 12 13 10 12 10 12 9 17 15 16 15 16 5 18 16 5 Variable Dihedrals follow (3I4,F12.6) 6 165 165 2.000000 7 162 162 2.000000 9 162 162 2.000000 10 165 165 5.000000 11 162 162 2.000000 12 165 165 5.000000 13 162 162 2.000000 14 165 165 2.000000 15 165 165 2.000000 16 165 165 2.000000 17 162 162 2.000000 18 165 165 2.000000 19 165 165 2.000000 Additional Dihedrals follow (6I4) 7 4 3 5 165 165 16 5 3 4 165 165 9 6 4 3 236 236 8 6 4 7 236 236 9 6 4 7 236 236 15 7 4 6 165 165 15 16 5 3 165 165 18 16 5 3 165 165 15 16 5 19 165 165 18 16 5 19 165 165 11 8 6 4 165 165 10 8 6 9 165 165 11 8 6 9 165 165 12 9 6 4 165 165 12 9 6 8 165 165 14 9 6 8 165 165 17 15 7 4 165 165 13 10 8 6 165 165 12 10 8 11 165 165 13 10 8 11 165 165 10 12 9 6 165 165 10 12 9 14 165 165 9 12 10 8 165 165 9 12 10 13 165 165 5 16 15 7 165 165 5 16 15 17 165 165 18 16 15 17 165 165 14 9 12 6 162 162 18 16 15 5 162 162 19 5 16 3 162 162 8 6 4 3 236 236 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 7 NC -0.449770 3.250000 0.170000 801 6 C! 0.340421 3.550000 0.070000 802 6 CA 0.096095 3.550000 0.070000 803 6 CS -0.129758 3.550000 0.070000 804 7 NC -0.420408 3.250000 0.170000 805 6 CS -0.179501 3.550000 0.070000 806 6 CW -0.011712 3.550000 0.070000 807 6 CW -0.103255 3.550000 0.070000 808 1 HA 0.201176 2.420000 0.030000 809 8 OS -0.158993 2.900000 0.140000 810 1 HA 0.219153 2.420000 0.030000 811 1 HA 0.231662 2.420000 0.030000 812 6 CA 0.087973 3.550000 0.070000 813 6 CA -0.276351 3.550000 0.070000 814 1 HA 0.187786 2.420000 0.030000 815 1 HA 0.178098 2.420000 0.030000 816 1 HA 0.187385 2.420000 0.030000 Biaryl 14 Tot. E = 80.3857 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 N00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.355085 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.349276 2 152.306747 4 171.375830 UNK 1 6 C03 803 803 4 1.472059 3 118.017656 5 180.649219 UNK 1 7 N04 804 804 4 1.353987 3 124.842196 6 178.967384 UNK 1 8 C05 805 805 6 1.426892 4 126.033126 3 174.136760 UNK 1 9 C06 806 806 6 1.382979 4 122.853755 8 180.741941 UNK 1 10 C07 807 807 8 1.381387 6 112.894273 4 180.375922 UNK 1 11 H08 808 808 8 1.080714 6 124.649617 10 180.060380 UNK 1 12 S09 809 809 10 1.706948 8 111.381345 6 0.160769 UNK 1 13 H0A 810 810 10 1.080223 8 128.590680 12 179.931367 UNK 1 14 H0B 811 811 9 1.079893 6 127.241823 4 359.677275 UNK 1 15 C0C 812 812 7 1.349274 4 117.367195 3 0.417216 UNK 1 16 C0D 813 813 15 1.407076 7 122.050198 4 359.799454 UNK 1 17 H0E 814 814 15 1.080210 7 116.657581 16 180.040070 UNK 1 18 H0F 815 815 16 1.080188 15 121.827541 7 180.029554 UNK 1 19 H0G 816 816 5 1.080256 3 116.668403 4 180.097997 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Additional Bonds follow (2I4) 9 12 16 5 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Additional Bond Angles follow (3I4) 5 3 4 7 4 6 16 5 3 19 5 16 9 6 8 11 8 10 12 9 6 14 9 12 13 10 12 10 12 9 17 15 16 15 16 5 18 16 5 Variable Dihedrals follow (3I4,F12.6) 6 165 165 2.000000 7 162 162 2.000000 9 162 162 2.000000 10 165 165 5.000000 11 162 162 2.000000 12 165 165 2.000000 13 162 162 2.000000 14 165 165 2.000000 15 165 165 2.000000 16 165 165 2.000000 17 162 162 2.000000 18 165 165 2.000000 19 165 165 2.000000 Additional Dihedrals follow (6I4) 7 4 3 5 165 165 16 5 3 4 165 165 9 6 4 3 236 236 8 6 4 7 236 236 9 6 4 7 236 236 15 7 4 6 165 165 15 16 5 3 165 165 18 16 5 3 165 165 15 16 5 19 165 165 18 16 5 19 165 165 11 8 6 4 165 165 10 8 6 9 165 165 11 8 6 9 165 165 12 9 6 4 165 165 12 9 6 8 165 165 14 9 6 8 165 165 17 15 7 4 165 165 13 10 8 6 165 165 12 10 8 11 165 165 13 10 8 11 165 165 10 12 9 6 165 165 10 12 9 14 165 165 9 12 10 8 165 165 9 12 10 13 165 165 5 16 15 7 165 165 5 16 15 17 165 165 18 16 15 17 165 165 18 16 15 5 162 162 19 5 16 3 162 162 14 9 12 6 162 162 8 6 4 3 236 236 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 7 NC -0.435441 3.250000 0.170000 801 6 C! 0.331767 3.550000 0.070000 802 6 CA 0.091254 3.550000 0.070000 803 6 CS -0.059370 3.550000 0.070000 804 7 NC -0.428774 3.250000 0.170000 805 6 CS -0.102738 3.550000 0.070000 806 6 CP -0.179193 3.550000 0.070000 807 6 CP -0.269867 3.550000 0.070000 808 1 HA 0.193085 2.420000 0.030000 809 16 S 0.086830 3.550000 0.250000 810 1 HA 0.196883 2.420000 0.030000 811 1 HA 0.210997 2.420000 0.030000 812 6 CA 0.089112 3.550000 0.070000 813 6 CA -0.275924 3.550000 0.070000 814 1 HA 0.187061 2.420000 0.030000 815 1 HA 0.177342 2.420000 0.030000 816 1 HA 0.186978 2.420000 0.030000 Biaryl 15 Tot. E = 61.9152 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.469794 2 90.000000 1 0.000000 UNK 1 5 N02 802 802 3 1.354681 2 26.999388 4 -179.898510 UNK 1 6 N03 803 803 3 1.353977 4 118.013219 5 179.991542 UNK 1 7 C04 804 804 4 1.368223 3 131.705197 5 0.052500 UNK 1 8 O05 805 805 4 1.365739 3 118.509834 7 179.990510 UNK 1 9 C06 806 806 7 1.423887 4 106.817333 3 179.994395 UNK 1 10 H07 807 807 7 1.080407 4 124.427518 9 179.999748 UNK 1 11 C08 808 808 9 1.366505 7 105.763161 4 359.997849 UNK 1 12 H09 809 809 9 1.080527 7 127.974335 11 180.001565 UNK 1 13 H0A 810 810 11 1.080752 9 134.441179 7 180.001233 UNK 1 14 C0B 811 811 5 1.349495 3 117.253019 4 179.994670 UNK 1 15 C0C 812 812 14 1.407521 5 122.064291 3 359.998534 UNK 1 16 H0D 813 813 14 1.080308 5 116.628755 15 180.001058 UNK 1 17 C0E 814 814 15 1.407603 14 116.335647 5 359.999298 UNK 1 18 H0F 815 815 15 1.080183 14 121.847135 17 180.001783 UNK 1 19 H0G 816 816 17 1.080110 15 121.458249 14 180.001918 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Additional Bonds follow (2I4) 6 17 8 11 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 17 6 3 10 7 9 11 8 4 12 9 11 9 11 8 13 11 8 16 14 15 18 15 17 15 17 6 19 17 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 165 165 2.000000 10 162 162 2.000000 11 165 165 5.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 15 165 165 2.000000 16 162 162 2.000000 17 165 165 2.000000 18 162 162 2.000000 19 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 237 237 7 4 3 6 236 236 8 4 3 6 237 237 14 5 3 6 165 165 17 6 3 4 165 165 17 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 11 8 4 3 165 165 11 8 4 7 165 165 16 14 5 3 165 165 15 17 6 3 165 165 19 17 6 3 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 9 11 8 4 165 165 13 11 8 4 165 165 8 11 9 7 165 165 8 11 9 12 165 165 13 11 9 12 165 165 18 15 14 5 165 165 17 15 14 16 165 165 18 15 14 16 165 165 6 17 15 14 165 165 6 17 15 18 165 165 19 17 15 18 165 165 19 17 15 6 162 162 13 11 9 8 162 162 7 4 3 5 236 236 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! 0.314816 3.550000 0.070000 801 6 CW 0.010110 3.550000 0.070000 802 7 NC -0.420365 3.250000 0.170000 803 7 NC -0.382928 3.250000 0.170000 804 6 CS -0.154106 3.550000 0.070000 805 8 OS -0.130503 2.900000 0.140000 806 6 CS -0.241661 3.550000 0.070000 807 1 HA 0.198964 2.420000 0.030000 808 6 CW -0.057895 3.550000 0.070000 809 1 HA 0.188662 2.420000 0.030000 810 1 HA 0.220320 2.420000 0.030000 811 6 CA 0.086686 3.550000 0.070000 812 6 CA -0.270009 3.550000 0.070000 813 1 HA 0.190401 2.420000 0.030000 814 6 CA 0.076624 3.550000 0.070000 815 1 HA 0.179668 2.420000 0.030000 816 1 HA 0.191217 2.420000 0.030000 Biaryl 16 Tot. E = 80.5601 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.470848 2 152.861400 1 173.155640 UNK 1 5 N02 802 802 3 1.354656 2 89.714954 4 -173.155640 UNK 1 6 N03 803 803 3 1.353278 4 117.922307 5 180.076552 UNK 1 7 C04 804 804 4 1.382896 3 127.199354 5 -0.372280 UNK 1 8 S05 805 805 4 1.715295 3 122.230235 7 180.099191 UNK 1 9 C06 806 806 7 1.425437 4 112.974797 3 180.054289 UNK 1 10 H07 807 807 7 1.080787 4 120.495869 9 180.004274 UNK 1 11 C08 808 808 9 1.380116 7 112.071614 4 0.019818 UNK 1 12 H09 809 809 9 1.080687 7 125.986612 11 179.991500 UNK 1 13 H0A 810 810 11 1.080194 9 128.868129 7 179.994179 UNK 1 14 C0B 811 811 5 1.349401 3 117.312646 4 180.054783 UNK 1 15 C0C 812 812 14 1.407170 5 122.070151 3 0.012203 UNK 1 16 H0D 813 813 14 1.080058 5 116.639297 15 179.995732 UNK 1 17 C0E 814 814 15 1.407082 14 116.315451 5 0.001476 UNK 1 18 H0F 815 815 15 1.080106 14 121.875992 17 179.995447 UNK 1 19 H0G 816 816 17 1.080221 15 121.391529 14 179.993650 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Additional Bonds follow (2I4) 6 17 8 11 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 17 6 3 10 7 9 11 8 4 12 9 11 9 11 8 13 11 8 16 14 15 18 15 17 15 17 6 19 17 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 165 165 2.000000 10 162 162 2.000000 11 165 165 5.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 15 165 165 2.000000 16 162 162 2.000000 17 165 165 2.000000 18 162 162 2.000000 19 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 239 239 7 4 3 6 238 238 8 4 3 6 239 239 14 5 3 6 165 165 17 6 3 4 165 165 17 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 11 8 4 3 165 165 11 8 4 7 165 165 16 14 5 3 165 165 15 17 6 3 165 165 19 17 6 3 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 9 11 8 4 165 165 13 11 8 4 165 165 8 11 9 7 165 165 8 11 9 12 165 165 13 11 9 12 165 165 18 15 14 5 165 165 17 15 14 16 165 165 18 15 14 16 165 165 6 17 15 14 165 165 6 17 15 18 165 165 19 17 15 18 165 165 13 11 9 8 162 162 19 17 15 6 162 162 7 4 3 5 238 238 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! 0.343199 3.550000 0.070000 801 6 CP -0.151356 3.550000 0.070000 802 7 NC -0.420771 3.250000 0.170000 803 7 NC -0.453116 3.250000 0.170000 804 6 CS -0.094651 3.550000 0.070000 805 16 S 0.132083 3.550000 0.250000 806 6 CS -0.167261 3.550000 0.070000 807 1 HA 0.194767 2.420000 0.030000 808 6 CP -0.228807 3.550000 0.070000 809 1 HA 0.178593 2.420000 0.030000 810 1 HA 0.195493 2.420000 0.030000 811 6 CA 0.090530 3.550000 0.070000 812 6 CA -0.276130 3.550000 0.070000 813 1 HA 0.188366 2.420000 0.030000 814 6 CA 0.101512 3.550000 0.070000 815 1 HA 0.178690 2.420000 0.030000 816 1 HA 0.188860 2.420000 0.030000 Biaryl 17 Tot. E = 94.6366 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.468185 2 152.492550 1 -177.604220 UNK 1 5 N02 802 802 3 1.351663 2 34.918694 4 -2.817430 UNK 1 6 N03 803 803 3 1.356080 4 117.043636 5 180.419248 UNK 1 7 N04 804 804 4 1.376430 3 120.435102 5 178.636570 UNK 1 8 C05 805 805 4 1.367185 3 132.770048 7 180.228630 UNK 1 9 C06 806 806 7 1.380444 4 110.713232 3 180.097236 UNK 1 10 H07 807 807 7 1.012465 4 120.158295 9 180.047767 UNK 1 11 C08 808 808 9 1.368177 7 106.721105 4 0.048396 UNK 1 12 H09 809 809 9 1.082075 7 121.722675 11 179.987661 UNK 1 13 H0A 810 810 11 1.080744 9 125.307916 7 179.975421 UNK 1 14 H0B 811 811 8 1.080592 4 124.055255 3 359.874741 UNK 1 15 C0C 812 812 5 1.348945 3 117.077117 4 180.272778 UNK 1 16 C0D 813 813 15 1.407573 5 122.095947 3 0.070036 UNK 1 17 H0E 814 814 15 1.079999 5 116.562805 16 179.984860 UNK 1 18 C0F 815 815 16 1.407293 15 116.411009 5 0.019742 UNK 1 19 H0G 816 816 16 1.080151 15 121.796759 18 179.980851 UNK 1 20 H0H 817 817 18 1.080458 16 121.174527 15 179.974144 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Additional Bonds follow (2I4) 6 18 8 11 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 18 6 3 10 7 9 11 8 4 14 8 11 12 9 11 9 11 8 13 11 8 17 15 16 19 16 18 16 18 6 20 18 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 165 165 2.000000 10 161 161 2.000000 11 165 165 2.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 15 165 165 2.000000 16 165 165 2.000000 17 162 162 2.000000 18 165 165 2.000000 19 162 162 2.000000 20 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 236 236 7 4 3 6 240 240 8 4 3 6 236 236 15 5 3 6 165 165 18 6 3 4 165 165 18 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 11 8 4 3 165 165 11 8 4 7 165 165 14 8 4 7 165 165 17 15 5 3 165 165 16 18 6 3 165 165 20 18 6 3 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 9 11 8 4 165 165 13 11 8 4 165 165 9 11 8 14 165 165 13 11 8 14 165 165 8 11 9 7 165 165 8 11 9 12 165 165 13 11 9 12 165 165 19 16 15 5 165 165 18 16 15 17 165 165 19 16 15 17 165 165 6 18 16 15 165 165 6 18 16 19 165 165 20 18 16 19 165 165 13 11 9 8 162 162 14 8 11 4 162 162 20 18 6 16 162 162 7 4 3 5 240 240 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! 0.345038 3.550000 0.070000 801 6 CW 0.017658 3.550000 0.070000 802 7 NC -0.467265 3.250000 0.170000 803 7 NC -0.467265 3.250000 0.170000 804 7 NA -0.516173 3.250000 0.170000 805 6 CS -0.145417 3.550000 0.070000 806 6 CW -0.029288 3.550000 0.070000 807 1 H 0.442212 0.000000 0.000000 808 6 CS -0.238915 3.550000 0.070000 809 1 HA 0.193212 2.420000 0.030000 810 1 HA 0.173851 2.420000 0.030000 811 1 HA 0.183940 2.420000 0.030000 812 6 CA 0.090169 3.550000 0.070000 813 6 CA -0.280152 3.550000 0.070000 814 1 HA 0.189633 2.420000 0.030000 815 6 CA 0.115510 3.550000 0.070000 816 1 HA 0.178989 2.420000 0.030000 817 1 HA 0.186623 2.420000 0.030000 Biaryl 18 Tot. E = 102.6630 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.484008 2 153.013570 1 -178.003620 UNK 1 5 N02 802 802 3 1.356078 2 86.694211 4 178.003620 UNK 1 6 N03 803 803 3 1.355282 4 115.757409 5 179.856535 UNK 1 7 N04 804 804 4 1.399519 3 126.167132 5 0.674630 UNK 1 8 C05 805 805 4 1.370150 3 128.124933 7 179.949367 UNK 1 9 C06 806 806 7 1.483546 4 127.025361 3 0.018533 UNK 1 10 C07 807 807 7 1.383869 4 110.093108 9 179.974713 UNK 1 11 H08 808 808 9 1.089273 7 111.743596 4 179.700826 UNK 1 12 H09 809 809 9 1.090379 7 110.270226 11 120.156949 UNK 1 13 H0A 810 810 9 1.090383 7 110.273617 11 239.854882 UNK 1 14 C0B 811 811 10 1.363591 7 107.611293 4 359.978478 UNK 1 15 H0C 812 812 10 1.081343 7 121.716369 14 180.011208 UNK 1 16 H0D 813 813 14 1.080322 10 125.509470 7 180.008825 UNK 1 17 H0E 814 814 8 1.080277 4 123.494542 3 0.018407 UNK 1 18 C0F 815 815 5 1.348738 3 117.866487 4 179.899251 UNK 1 19 C0G 816 816 18 1.405763 5 122.027550 3 359.981012 UNK 1 20 H0H 817 817 18 1.080162 5 116.734389 19 180.007006 UNK 1 21 C0I 818 818 19 1.405911 18 116.216395 5 359.990837 UNK 1 22 H0J 819 819 19 1.080085 18 121.898013 21 180.010965 UNK 1 23 H0K 820 820 21 1.080002 19 121.361227 18 180.013044 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Additional Bonds follow (2I4) 6 21 8 14 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 21 6 3 10 7 9 14 8 4 17 8 14 12 9 11 13 9 11 13 9 12 15 10 14 10 14 8 16 14 8 20 18 19 22 19 21 19 21 6 23 21 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 165 165 2.000000 10 161 161 2.000000 11 21 21 10.000000 12 0 0 2.000000 13 0 0 2.000000 14 165 165 2.000000 15 162 162 2.000000 16 165 165 2.000000 17 165 165 2.000000 18 165 165 2.000000 19 165 165 2.000000 20 162 162 2.000000 21 165 165 2.000000 22 162 162 2.000000 23 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 236 236 7 4 3 6 242 242 8 4 3 6 236 236 18 5 3 6 165 165 21 6 3 4 165 165 21 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 14 8 4 3 165 165 14 8 4 7 165 165 17 8 4 7 165 165 20 18 5 3 165 165 19 21 6 3 165 165 23 21 6 3 165 165 12 9 7 4 21 21 13 9 7 4 21 21 11 9 7 10 21 21 12 9 7 10 21 21 13 9 7 10 21 21 15 10 7 4 165 165 14 10 7 9 165 165 15 10 7 9 165 165 10 14 8 4 165 165 16 14 8 4 165 165 10 14 8 17 165 165 16 14 8 17 165 165 8 14 10 7 165 165 8 14 10 15 165 165 16 14 10 15 165 165 22 19 18 5 165 165 21 19 18 20 165 165 22 19 18 20 165 165 6 21 19 18 165 165 6 21 19 22 165 165 23 21 19 22 165 165 23 21 6 19 162 162 17 8 14 4 162 162 16 14 8 10 162 162 7 4 3 5 242 242 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! 0.360565 3.550000 0.070000 801 6 CW 0.014997 3.550000 0.070000 802 7 NC -0.460543 3.250000 0.170000 803 7 NC -0.460543 3.250000 0.170000 804 7 NS -0.342325 3.250000 0.170000 805 6 CS -0.146021 3.550000 0.070000 806 6 CT -0.018463 3.500000 0.066000 807 6 CW -0.049533 3.550000 0.070000 808 1 HC 0.105572 2.500000 0.030000 809 1 HC 0.105572 2.500000 0.030000 810 1 HC 0.105572 2.500000 0.030000 811 6 CS -0.243376 3.550000 0.070000 812 1 HA 0.189985 2.420000 0.030000 813 1 HA 0.173819 2.420000 0.030000 814 1 HA 0.185065 2.420000 0.030000 815 6 CA 0.104617 3.550000 0.070000 816 6 CA -0.281899 3.550000 0.070000 817 1 HA 0.185679 2.420000 0.030000 818 6 CA 0.104617 3.550000 0.070000 819 1 HA 0.177833 2.420000 0.030000 820 1 HA 0.188811 2.420000 0.030000 Biaryl 19 Tot. E = 110.9469 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.472681 2 152.637610 1 180.000000 UNK 1 5 N02 802 802 3 1.357108 2 90.635219 4 180.000000 UNK 1 6 N03 803 803 3 1.353073 4 118.101085 5 180.008500 UNK 1 7 N04 804 804 4 1.342695 3 123.246417 5 -0.049170 UNK 1 8 N05 805 805 4 1.335893 3 128.149713 7 180.009055 UNK 1 9 C06 806 806 7 1.385359 4 110.228139 3 180.004477 UNK 1 10 H07 807 807 7 1.010258 4 120.900742 9 180.001596 UNK 1 11 C08 808 808 9 1.370026 7 104.759812 4 0.002082 UNK 1 12 H09 809 809 9 1.081683 7 123.599570 11 179.998881 UNK 1 13 H0A 810 810 11 1.081132 9 130.004066 7 179.998548 UNK 1 14 C0B 811 811 5 1.350027 3 117.012178 4 180.005821 UNK 1 15 C0C 812 812 14 1.407771 5 122.118989 3 0.001932 UNK 1 16 H0D 813 813 14 1.080333 5 116.744646 15 179.998670 UNK 1 17 C0E 814 814 15 1.407757 14 116.395236 5 359.999524 UNK 1 18 H0F 815 815 15 1.080282 14 121.880840 17 180.000024 UNK 1 19 H0G 816 816 17 1.080348 15 121.553899 14 179.999854 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Additional Bonds follow (2I4) 6 17 8 11 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 17 6 3 10 7 9 11 8 4 12 9 11 9 11 8 13 11 8 16 14 15 18 15 17 15 17 6 19 17 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 165 165 5.000000 10 161 161 2.000000 11 165 165 2.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 15 165 165 2.000000 16 162 162 2.000000 17 165 165 2.000000 18 162 162 2.000000 19 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 241 241 7 4 3 6 240 240 8 4 3 6 241 241 14 5 3 6 165 165 17 6 3 4 165 165 17 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 11 8 4 3 165 165 11 8 4 7 165 165 16 14 5 3 165 165 15 17 6 3 165 165 19 17 6 3 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 9 11 8 4 165 165 13 11 8 4 165 165 8 11 9 7 165 165 8 11 9 12 165 165 13 11 9 12 165 165 18 15 14 5 165 165 17 15 14 16 165 165 18 15 14 16 165 165 6 17 15 14 165 165 6 17 15 18 165 165 19 17 15 18 165 165 19 17 15 6 162 162 13 11 9 8 162 162 7 4 3 5 240 240 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! 0.320128 3.550000 0.070000 801 6 CR 0.159520 3.550000 0.070000 802 7 NC -0.399821 3.250000 0.170000 803 7 NC -0.399821 3.250000 0.170000 804 7 NA -0.520779 3.250000 0.170000 805 7 NB -0.286700 3.250000 0.170000 806 6 CW -0.086326 3.550000 0.070000 807 1 H 0.447567 0.000000 0.000000 808 6 CV -0.118216 3.550000 0.070000 809 1 HA 0.208552 2.420000 0.030000 810 1 HA 0.210426 2.420000 0.030000 811 6 CA 0.082559 3.550000 0.070000 812 6 CA -0.265931 3.550000 0.070000 813 1 HA 0.189332 2.420000 0.030000 814 6 CA 0.082559 3.550000 0.070000 815 1 HA 0.181377 2.420000 0.030000 816 1 HA 0.195572 2.420000 0.030000 Biaryl 20 Tot. E = 111.8483 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 N01 801 801 3 1.454171 2 152.000960 1 -177.844740 UNK 1 5 N02 802 802 3 1.353785 2 34.498036 4 -2.759430 UNK 1 6 N03 803 803 3 1.353792 4 117.524250 5 180.166250 UNK 1 7 C04 804 804 4 1.383716 3 125.631711 5 -0.856900 UNK 1 8 C05 805 805 4 1.383717 3 125.633747 7 180.139882 UNK 1 9 C06 806 806 7 1.368057 4 108.084384 3 180.068563 UNK 1 10 H07 807 807 7 1.081395 4 120.221619 9 180.011144 UNK 1 11 C08 808 808 9 1.424308 7 107.548522 4 0.031723 UNK 1 12 H09 809 809 9 1.080805 7 125.211589 11 179.987176 UNK 1 13 H0A 810 810 11 1.080812 9 127.235693 7 179.984488 UNK 1 14 H0B 811 811 8 1.081409 4 120.221911 3 359.926897 UNK 1 15 C0C 812 812 5 1.348648 3 117.297168 4 180.113629 UNK 1 16 C0D 813 813 15 1.406963 5 122.068491 3 0.022110 UNK 1 17 H0E 814 814 15 1.080202 5 116.569946 16 179.994615 UNK 1 18 C0F 815 815 16 1.406960 15 116.316385 5 0.010479 UNK 1 19 H0G 816 816 16 1.080323 15 121.839989 18 179.989641 UNK 1 20 H0H 817 817 18 1.080215 16 121.361854 15 179.986853 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Additional Bonds follow (2I4) 6 18 11 8 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 18 6 3 10 7 9 11 8 4 14 8 11 12 9 11 9 11 8 13 11 8 17 15 16 19 16 18 16 18 6 20 18 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 161 161 2.000000 9 165 165 2.000000 10 162 162 2.000000 11 165 165 2.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 15 165 165 2.000000 16 165 165 2.000000 17 162 162 2.000000 18 165 165 2.000000 19 162 162 2.000000 20 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 243 243 7 4 3 6 243 243 8 4 3 6 243 243 15 5 3 6 165 165 18 6 3 4 165 165 18 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 11 8 4 3 165 165 11 8 4 7 165 165 14 8 4 7 165 165 17 15 5 3 165 165 16 18 6 3 165 165 20 18 6 3 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 9 11 8 4 165 165 13 11 8 4 165 165 9 11 8 14 165 165 13 11 8 14 165 165 8 11 9 7 165 165 8 11 9 12 165 165 13 11 9 12 165 165 19 16 15 5 165 165 18 16 15 17 165 165 19 16 15 17 165 165 6 18 16 15 165 165 6 18 16 19 165 165 20 18 16 19 165 165 20 18 16 6 162 162 13 11 9 8 162 162 14 8 11 4 162 162 7 4 3 5 243 243 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! 0.463695 3.550000 0.070000 801 7 NX -0.240768 3.250000 0.170000 802 7 NC -0.475248 3.250000 0.170000 803 7 NC -0.475234 3.250000 0.170000 804 6 CW -0.073467 3.550000 0.070000 805 6 CW -0.073459 3.550000 0.070000 806 6 CS -0.218407 3.550000 0.070000 807 1 HA 0.206949 2.420000 0.030000 808 6 CS -0.218402 3.550000 0.070000 809 1 HA 0.175842 2.420000 0.030000 810 1 HA 0.175844 2.420000 0.030000 811 1 HA 0.206952 2.420000 0.030000 812 6 CA 0.130256 3.550000 0.070000 813 6 CA -0.291208 3.550000 0.070000 814 1 HA 0.195771 2.420000 0.030000 815 6 CA 0.130248 3.550000 0.070000 816 1 HA 0.184865 2.420000 0.030000 817 1 HA 0.195772 2.420000 0.030000 Biaryl 21 Tot. E = 23.9064 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.390817 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.471888 2 152.462961 4 -179.933320 UNK 1 6 H03 803 803 3 1.080409 4 121.267329 5 180.942970 UNK 1 7 N04 804 804 4 1.445492 3 117.556569 5 359.583797 UNK 1 8 C05 805 805 4 1.469009 3 125.324710 7 180.242072 UNK 1 9 C06 806 806 7 1.385568 4 126.098441 3 0.341686 UNK 1 10 H07 807 807 7 1.005725 4 119.848388 9 181.594755 UNK 1 11 C08 808 808 9 1.451664 7 114.415422 4 359.970234 UNK 1 12 O09 809 809 9 1.224190 7 119.477732 11 180.087302 UNK 1 13 H0A 810 810 11 1.079715 9 117.886055 7 179.916375 UNK 1 14 H0B 811 811 5 1.078886 3 118.826463 4 180.379083 UNK 1 15 C0C 812 812 8 1.411904 4 120.227481 3 216.265318 UNK 1 16 C0D 813 813 8 1.411311 4 120.451671 15 179.530007 UNK 1 17 C0E 814 814 15 1.409202 8 120.382925 4 179.836604 UNK 1 18 H0F 815 815 15 1.080466 8 119.845089 17 181.105697 UNK 1 19 C0G 816 816 17 1.408372 15 120.003569 8 359.929260 UNK 1 20 H0H 817 817 17 1.080811 15 119.920452 19 180.253238 UNK 1 21 C0I 818 818 19 1.408439 17 119.902730 15 359.885582 UNK 1 22 H0J 819 819 19 1.080993 17 120.030015 21 180.068386 UNK 1 23 H0K 820 820 21 1.080756 19 120.009752 17 179.855258 UNK 1 24 H0M 821 821 16 1.080122 8 119.949125 4 1.054603 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Additional Bonds follow (2I4) 16 21 11 5 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 11 5 3 14 5 11 10 7 9 16 8 15 12 9 11 9 11 5 13 11 5 18 15 17 21 16 8 24 16 21 20 17 19 22 19 21 19 21 16 23 21 16 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 7 165 165 2.000000 8 162 162 2.000000 9 165 165 5.000000 10 161 161 2.000000 11 165 165 2.000000 12 160 160 2.000000 13 165 165 5.000000 14 165 165 2.000000 16 162 162 2.000000 17 165 165 2.000000 18 162 162 2.000000 19 165 165 2.000000 20 162 162 2.000000 21 165 165 2.000000 22 162 162 2.000000 23 165 165 2.000000 24 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 165 165 7 4 3 6 165 165 8 4 3 6 165 165 11 5 3 4 165 165 11 5 3 6 165 165 14 5 3 6 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 16 8 4 3 223 223 15 8 4 7 245 245 16 8 4 7 245 245 9 11 5 3 165 165 13 11 5 3 165 165 9 11 5 14 165 165 13 11 5 14 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 18 15 8 4 165 165 17 15 8 16 165 165 18 15 8 16 165 165 21 16 8 4 165 165 21 16 8 15 165 165 24 16 8 15 165 165 5 11 9 7 165 165 5 11 9 12 165 165 13 11 9 12 165 165 20 17 15 8 165 165 19 17 15 18 165 165 20 17 15 18 165 165 19 21 16 8 165 165 23 21 16 8 165 165 19 21 16 24 165 165 23 21 16 24 165 165 22 19 17 15 165 165 21 19 17 20 165 165 22 19 17 20 165 165 16 21 19 17 165 165 16 21 19 22 165 165 23 21 19 22 165 165 14 5 11 3 162 162 13 11 5 9 162 162 24 16 21 8 162 162 23 21 16 19 162 162 15 8 4 3 223 223 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C= -0.237860 3.550000 0.070000 801 6 C! 0.284834 3.550000 0.070000 802 6 C= -0.052453 3.550000 0.070000 803 1 HC 0.177011 2.420000 0.030000 804 7 NA -0.929669 3.250000 0.170000 805 6 C! -0.071915 3.550000 0.070000 806 6 C 0.597683 3.750000 0.105000 807 1 H 0.486384 0.000000 0.000000 808 6 CM -0.257254 3.550000 0.076000 809 8 O -0.454627 2.960000 0.210000 810 1 HC 0.178671 2.420000 0.030000 811 1 HC 0.153534 2.420000 0.030000 812 6 CA -0.119164 3.550000 0.070000 813 6 CA -0.119164 3.550000 0.070000 814 6 CA -0.146673 3.550000 0.070000 815 1 HA 0.157543 2.420000 0.030000 816 6 CA -0.129062 3.550000 0.070000 817 1 HA 0.157801 2.420000 0.030000 818 6 CA -0.146673 3.550000 0.070000 819 1 HA 0.155711 2.420000 0.030000 820 1 HA 0.157801 2.420000 0.030000 821 1 HA 0.157543 2.420000 0.030000 Biaryl 22 Tot. E = 51.1594 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 N01 801 801 3 1.443841 2 147.048180 1 140.325010 UNK 1 5 C02 802 802 3 1.472889 2 88.366658 4 -140.325010 UNK 1 6 C03 803 803 3 1.391034 4 117.529507 5 180.036104 UNK 1 7 C04 804 804 4 1.382832 3 126.513008 5 179.981721 UNK 1 8 H05 805 805 4 1.009431 3 115.422901 7 179.992697 UNK 1 9 C06 806 806 7 1.453502 4 114.091956 3 359.985325 UNK 1 10 O07 807 807 7 1.224382 4 119.882713 9 180.003040 UNK 1 11 C08 808 808 9 1.351177 7 121.995744 4 0.004449 UNK 1 12 H09 809 809 9 1.079677 7 117.800851 11 179.999881 UNK 1 13 H0A 810 810 11 1.078720 9 118.772566 7 180.003935 UNK 1 14 H0B 811 811 6 1.080959 3 120.413482 4 179.983965 UNK 1 15 N0C 812 812 5 1.353416 3 117.881433 4 180.111227 UNK 1 16 N0D 813 813 5 1.357139 3 117.086121 15 179.994489 UNK 1 17 C0E 814 814 15 1.349584 5 117.229561 3 179.996012 UNK 1 18 C0F 815 815 17 1.407452 15 122.072796 5 0.000934 UNK 1 19 H0G 816 816 17 1.080598 15 116.701723 18 180.008946 UNK 1 20 C0H 817 817 18 1.407352 17 116.425466 15 359.998651 UNK 1 21 H0I 818 818 18 1.080377 17 121.812149 20 180.003789 UNK 1 22 H0J 819 819 20 1.080723 18 121.298146 17 180.002149 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Additional Bonds follow (2I4) 16 20 6 11 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 16 5 15 11 6 3 14 6 11 10 7 9 12 9 11 9 11 6 13 11 6 20 16 5 19 17 18 21 18 20 18 20 16 22 20 16 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 7 165 165 2.000000 8 161 161 2.000000 9 165 165 2.000000 10 160 160 2.000000 11 165 165 5.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 16 162 162 2.000000 17 165 165 2.000000 18 165 165 2.000000 19 162 162 2.000000 20 165 165 2.000000 21 162 162 2.000000 22 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 165 165 7 4 3 6 165 165 8 4 3 6 165 165 16 5 3 4 244 244 15 5 3 6 224 224 16 5 3 6 224 224 11 6 3 4 165 165 11 6 3 5 165 165 14 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 17 15 5 16 165 165 20 16 5 3 165 165 20 16 5 15 165 165 9 11 6 3 165 165 13 11 6 3 165 165 9 11 6 14 165 165 13 11 6 14 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 6 11 9 7 165 165 6 11 9 12 165 165 13 11 9 12 165 165 19 17 15 5 165 165 18 20 16 5 165 165 22 20 16 5 165 165 21 18 17 15 165 165 20 18 17 19 165 165 21 18 17 19 165 165 16 20 18 17 165 165 16 20 18 21 165 165 22 20 18 21 165 165 14 6 11 3 162 162 13 11 6 9 162 162 22 20 16 18 162 162 15 5 3 4 244 244 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! 0.257883 3.550000 0.070000 801 7 NA -0.900270 3.250000 0.170000 802 6 C! 0.281546 3.550000 0.070000 803 6 C= -0.173240 3.550000 0.070000 804 6 C 0.597055 3.750000 0.105000 805 1 H 0.501595 0.000000 0.000000 806 6 CM -0.237977 3.550000 0.076000 807 8 O -0.450548 2.960000 0.210000 808 6 C= -0.069738 3.550000 0.070000 809 1 HC 0.179599 2.420000 0.030000 810 1 HC 0.156966 2.420000 0.030000 811 1 HC 0.193797 2.420000 0.030000 812 7 NC -0.419746 3.250000 0.170000 813 7 NC -0.419747 3.250000 0.170000 814 6 CA 0.092426 3.550000 0.070000 815 6 CA -0.258249 3.550000 0.070000 816 1 HA 0.195242 2.420000 0.030000 817 6 CA 0.092426 3.550000 0.070000 818 1 HA 0.185022 2.420000 0.030000 819 1 HA 0.195959 2.420000 0.030000 Biaryl 23 Tot. E = 5.5370 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 N01 801 801 3 1.443989 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.464877 2 152.641947 4 179.872740 UNK 1 6 C03 803 803 3 1.389026 4 117.718155 5 180.144506 UNK 1 7 C04 804 804 4 1.385863 3 125.951281 5 179.640870 UNK 1 8 H05 805 805 4 1.003754 3 120.403711 7 178.588123 UNK 1 9 C06 806 806 7 1.451736 4 114.484899 3 359.989299 UNK 1 10 O07 807 807 7 1.224316 4 119.410742 9 179.931406 UNK 1 11 C08 808 808 9 1.349650 7 121.868810 4 0.172523 UNK 1 12 H09 809 809 9 1.079783 7 117.923798 11 179.880325 UNK 1 13 H0A 810 810 11 1.078866 9 118.727791 7 179.984151 UNK 1 14 H0B 811 811 6 1.080007 3 121.127840 4 179.731957 UNK 1 15 C0C 812 812 5 1.423531 3 127.866758 4 160.000000 UNK 1 16 C0D 813 813 5 1.368060 3 126.359001 15 176.584673 UNK 1 17 C0E 814 814 15 1.367222 5 106.311433 3 178.391774 UNK 1 18 H0F 815 815 15 1.080147 5 127.603276 17 179.430282 UNK 1 19 O0G 816 816 17 1.360674 15 110.687034 5 359.122793 UNK 1 20 H0H 817 817 17 1.081388 15 134.173017 19 180.355226 UNK 1 21 H0I 818 818 16 1.080003 5 133.674926 3 0.662477 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bonds follow (2I4) 6 11 16 19 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 16 5 15 11 6 3 14 6 11 10 7 9 12 9 11 9 11 6 13 11 6 18 15 17 19 16 5 21 16 19 20 17 19 17 19 16 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 7 165 165 2.000000 8 161 161 2.000000 9 165 165 2.000000 10 160 160 2.000000 11 165 165 5.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 16 162 162 2.000000 17 165 165 5.000000 18 162 162 2.000000 19 165 165 5.000000 20 162 162 2.000000 21 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 165 165 7 4 3 6 165 165 8 4 3 6 165 165 16 5 3 4 257 257 15 5 3 6 226 226 16 5 3 6 226 226 11 6 3 4 165 165 11 6 3 5 165 165 14 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 18 15 5 3 165 165 17 15 5 16 165 165 18 15 5 16 165 165 19 16 5 3 165 165 19 16 5 15 165 165 21 16 5 15 165 165 9 11 6 3 165 165 13 11 6 3 165 165 9 11 6 14 165 165 13 11 6 14 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 6 11 9 7 165 165 6 11 9 12 165 165 13 11 9 12 165 165 20 17 15 5 165 165 19 17 15 18 165 165 20 17 15 18 165 165 17 19 16 5 165 165 17 19 16 21 165 165 16 19 17 15 165 165 16 19 17 20 165 165 21 16 19 5 162 162 14 6 11 3 162 162 13 11 9 6 162 162 15 5 3 4 247 247 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! 0.319591 3.550000 0.070000 801 7 NA -0.933021 3.250000 0.170000 802 6 CS -0.141983 3.550000 0.070000 803 6 C= -0.235848 3.550000 0.070000 804 6 C 0.599211 3.750000 0.105000 805 1 H 0.483430 0.000000 0.000000 806 6 CM -0.258851 3.550000 0.076000 807 8 O -0.454250 2.960000 0.210000 808 6 C= -0.050355 3.550000 0.070000 809 1 HC 0.179188 2.420000 0.030000 810 1 HC 0.154063 2.420000 0.030000 811 1 HC 0.177218 2.420000 0.030000 812 6 CS -0.201469 3.550000 0.070000 813 6 CW -0.051889 3.550000 0.070000 814 6 CW -0.078198 3.550000 0.070000 815 1 HA 0.193333 2.420000 0.030000 816 8 OS -0.148365 2.900000 0.140000 817 1 HA 0.224893 2.420000 0.030000 818 1 HA 0.223303 2.420000 0.030000 Biaryl 24 Tot. E = 25.9917 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 N01 801 801 3 1.386819 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.466249 2 153.690045 4 -179.850720 UNK 1 6 C03 803 803 3 1.392429 4 118.308883 5 179.892953 UNK 1 7 C04 804 804 4 1.387717 3 126.757594 5 179.845435 UNK 1 8 H05 805 805 4 1.004786 3 119.250907 7 178.717073 UNK 1 9 C06 806 806 7 1.451635 4 114.372141 3 0.031220 UNK 1 10 O07 807 807 7 1.224381 4 119.525232 9 179.923938 UNK 1 11 C08 808 808 9 1.348792 7 121.361219 4 0.136277 UNK 1 12 H09 809 809 9 1.079871 7 118.190606 11 179.927785 UNK 1 13 H0A 810 810 11 1.079060 9 119.027409 7 180.070056 UNK 1 14 H0B 811 811 6 1.080041 3 121.359660 4 179.529709 UNK 1 15 C0C 812 812 5 1.426842 3 126.010962 4 329.693384 UNK 1 16 C0D 813 813 5 1.381673 3 122.541256 15 182.359944 UNK 1 17 C0E 814 814 15 1.380859 5 112.643222 3 181.015647 UNK 1 18 H0F 815 815 15 1.080514 5 125.641153 17 179.298064 UNK 1 19 S0G 816 816 17 1.706640 15 111.488878 5 0.528842 UNK 1 20 H0H 817 817 17 1.080753 15 128.635634 19 179.523139 UNK 1 21 H0I 818 818 16 1.079559 5 128.200905 3 358.105050 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bonds follow (2I4) 11 6 16 19 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 16 5 15 11 6 3 14 6 11 10 7 9 12 9 11 9 11 6 13 11 6 18 15 17 19 16 5 21 16 19 20 17 19 17 19 16 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 7 165 165 2.000000 8 161 161 2.000000 9 165 165 2.000000 10 160 160 2.000000 11 165 165 5.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 16 162 162 2.000000 17 165 165 5.000000 18 162 162 2.000000 19 165 165 2.000000 20 162 162 2.000000 21 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 165 165 7 4 3 6 165 165 8 4 3 6 165 165 16 5 3 4 258 258 15 5 3 6 228 228 16 5 3 6 228 228 11 6 3 4 165 165 11 6 3 5 165 165 14 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 18 15 5 3 165 165 17 15 5 16 165 165 18 15 5 16 165 165 19 16 5 3 165 165 19 16 5 15 165 165 21 16 5 15 165 165 9 11 6 3 165 165 13 11 6 3 165 165 9 11 6 14 165 165 13 11 6 14 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 6 11 9 7 165 165 6 11 9 12 165 165 13 11 9 12 165 165 20 17 15 5 165 165 19 17 15 18 165 165 20 17 15 18 165 165 17 19 16 5 165 165 17 19 16 21 165 165 16 19 17 15 165 165 16 19 17 20 165 165 13 11 9 6 162 162 14 6 11 3 162 162 21 16 19 5 162 162 15 5 3 4 247 247 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! 0.314843 3.550000 0.070000 801 7 NA -0.875434 3.250000 0.170000 802 6 CS -0.082822 3.550000 0.070000 803 6 C= -0.259191 3.550000 0.070000 804 6 C 0.582881 3.750000 0.105000 805 1 H 0.477685 0.000000 0.000000 806 6 CM -0.270417 3.550000 0.076000 807 8 O -0.455781 2.960000 0.210000 808 6 C= -0.042779 3.550000 0.070000 809 1 HC 0.179290 2.420000 0.030000 810 1 HC 0.153928 2.420000 0.030000 811 1 HC 0.174290 2.420000 0.030000 812 6 CS -0.140140 3.550000 0.070000 813 6 CP -0.204439 3.550000 0.070000 814 6 CP -0.240303 3.550000 0.070000 815 1 HA 0.182347 2.420000 0.030000 816 16 S 0.102838 3.550000 0.250000 817 1 HA 0.201765 2.420000 0.030000 818 1 HA 0.201441 2.420000 0.030000 Biaryl 25 Tot. E = 6.4628 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 N01 801 801 3 1.385514 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.466289 2 154.243778 4 179.885140 UNK 1 6 C03 803 803 3 1.391491 4 118.375206 5 179.999353 UNK 1 7 C04 804 804 4 1.386956 3 126.948318 5 180.000470 UNK 1 8 H05 805 805 4 1.007737 3 117.179212 7 179.999889 UNK 1 9 C06 806 806 7 1.452450 4 114.165118 3 0.000139 UNK 1 10 O07 807 807 7 1.224622 4 119.820991 9 179.999811 UNK 1 11 C08 808 808 9 1.349431 7 121.414997 4 359.999916 UNK 1 12 H09 809 809 9 1.079809 7 118.120192 11 179.999849 UNK 1 13 H0A 810 810 11 1.078990 9 119.013405 7 180.000213 UNK 1 14 H0B 811 811 6 1.079849 3 121.241711 4 180.000416 UNK 1 15 C0C 812 812 5 1.367664 3 132.430122 4 180.001488 UNK 1 16 O0D 813 813 5 1.365919 3 117.563901 15 179.999735 UNK 1 17 C0E 814 814 15 1.423755 5 106.571674 3 180.000062 UNK 1 18 H0F 815 815 15 1.079968 5 125.550965 17 179.999728 UNK 1 19 C0G 816 816 17 1.366384 15 105.962719 5 359.999725 UNK 1 20 H0H 817 817 17 1.080998 15 127.975257 19 180.000187 UNK 1 21 H0I 818 818 19 1.081507 17 134.262582 15 180.000704 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bonds follow (2I4) 6 11 19 16 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 16 5 15 11 6 3 14 6 11 10 7 9 12 9 11 9 11 6 13 11 6 18 15 17 19 16 5 20 17 19 17 19 16 21 19 16 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 7 165 165 2.000000 8 161 161 2.000000 9 165 165 2.000000 10 160 160 2.000000 11 165 165 5.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 16 162 162 2.000000 17 165 165 2.000000 18 162 162 2.000000 19 165 165 5.000000 20 162 162 2.000000 21 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 165 165 7 4 3 6 165 165 8 4 3 6 165 165 15 5 3 6 226 226 16 5 3 6 227 227 11 6 3 4 165 165 11 6 3 5 165 165 14 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 18 15 5 3 165 165 17 15 5 16 165 165 18 15 5 16 165 165 19 16 5 3 165 165 19 16 5 15 165 165 9 11 6 3 165 165 13 11 6 3 165 165 9 11 6 14 165 165 13 11 6 14 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 6 11 9 7 165 165 6 11 9 12 165 165 13 11 9 12 165 165 20 17 15 5 165 165 19 17 15 18 165 165 20 17 15 18 165 165 17 19 16 5 165 165 21 19 16 5 165 165 16 19 17 15 165 165 16 19 17 20 165 165 21 19 17 20 165 165 16 5 3 4 248 248 15 5 3 4 247 247 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! 0.310578 3.550000 0.070000 801 7 NA -0.871522 3.250000 0.170000 802 6 CW -0.016013 3.550000 0.070000 803 6 C= -0.246614 3.550000 0.070000 804 6 C 0.586302 3.750000 0.105000 805 1 H 0.487287 0.000000 0.000000 806 6 CM -0.263527 3.550000 0.076000 807 8 O -0.448576 2.960000 0.210000 808 6 C= -0.045465 3.550000 0.070000 809 1 HC 0.181245 2.420000 0.030000 810 1 HC 0.156805 2.420000 0.030000 811 1 HC 0.175596 2.420000 0.030000 812 6 CS -0.167424 3.550000 0.070000 813 8 OS -0.170468 2.900000 0.140000 814 6 CS -0.228400 3.550000 0.070000 815 1 HA 0.191512 2.420000 0.030000 816 6 CW -0.050781 3.550000 0.070000 817 1 HA 0.193969 2.420000 0.030000 818 1 HA 0.225497 2.420000 0.030000 Biaryl 26 Tot. E = 26.3581 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.391777 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.471431 2 27.469065 4 179.862100 UNK 1 6 H03 803 803 3 1.080542 4 121.259221 5 179.500649 UNK 1 7 N04 804 804 4 1.388803 3 118.238613 5 0.914468 UNK 1 8 C05 805 805 4 1.466054 3 124.793465 7 178.563317 UNK 1 9 C06 806 806 7 1.388281 4 126.723036 3 359.094486 UNK 1 10 H07 807 807 7 1.004628 4 119.517628 9 178.711175 UNK 1 11 C08 808 808 9 1.451574 7 114.395030 4 0.270184 UNK 1 12 O09 809 809 9 1.224561 7 119.531094 11 179.893926 UNK 1 13 H0A 810 810 11 1.079814 9 118.203788 7 180.039326 UNK 1 14 H0B 811 811 5 1.079008 3 119.114840 4 179.624682 UNK 1 15 C0C 812 812 8 1.382519 4 127.249725 3 149.923030 UNK 1 16 S0D 813 813 8 1.713819 4 121.840993 15 182.121524 UNK 1 17 C0E 814 814 15 1.425056 8 112.682820 4 180.801469 UNK 1 18 H0F 815 815 15 1.080452 8 121.357388 17 179.364786 UNK 1 19 C0G 816 816 17 1.380177 15 112.146568 8 0.572533 UNK 1 20 H0H 817 817 17 1.081220 15 126.002828 19 179.618655 UNK 1 21 H0I 818 818 19 1.080628 17 128.733362 15 179.838312 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bonds follow (2I4) 11 5 19 16 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 11 5 3 14 5 11 10 7 9 16 8 15 12 9 11 9 11 5 13 11 5 18 15 17 19 16 8 20 17 19 17 19 16 21 19 16 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 7 165 165 2.000000 8 162 162 2.000000 9 165 165 5.000000 10 161 161 2.000000 11 165 165 2.000000 12 160 160 2.000000 13 165 165 5.000000 14 165 165 2.000000 16 162 162 2.000000 17 165 165 2.000000 18 162 162 2.000000 19 165 165 5.000000 20 162 162 2.000000 21 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 165 165 7 4 3 6 165 165 8 4 3 6 165 165 11 5 3 4 165 165 11 5 3 6 165 165 14 5 3 6 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 16 8 4 3 229 229 15 8 4 7 258 258 16 8 4 7 254 254 9 11 5 3 165 165 13 11 5 3 165 165 9 11 5 14 165 165 13 11 5 14 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 18 15 8 4 165 165 17 15 8 16 165 165 18 15 8 16 165 165 19 16 8 4 165 165 19 16 8 15 165 165 5 11 9 7 165 165 5 11 9 12 165 165 13 11 9 12 165 165 20 17 15 8 165 165 19 17 15 18 165 165 20 17 15 18 165 165 17 19 16 8 165 165 21 19 16 8 165 165 16 19 17 15 165 165 16 19 17 20 165 165 21 19 17 20 165 165 13 11 9 5 162 162 14 5 11 3 162 162 21 19 16 17 162 162 15 8 4 3 228 228 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C= -0.262707 3.550000 0.070000 801 6 C! 0.321351 3.550000 0.070000 802 6 C= -0.040996 3.550000 0.070000 803 1 HC 0.176569 2.420000 0.030000 804 7 NA -0.869516 3.250000 0.170000 805 6 CP -0.182848 3.550000 0.070000 806 6 C 0.582757 3.750000 0.105000 807 1 H 0.477760 0.000000 0.000000 808 6 CM -0.268037 3.550000 0.076000 809 8 O -0.452933 2.960000 0.210000 810 1 HC 0.180475 2.420000 0.030000 811 1 HC 0.155493 2.420000 0.030000 812 6 CS -0.124143 3.550000 0.070000 813 16 S 0.116729 3.550000 0.250000 814 6 CS -0.152500 3.550000 0.070000 815 1 HA 0.180412 2.420000 0.030000 816 6 CP -0.223399 3.550000 0.070000 817 1 HA 0.184397 2.420000 0.030000 818 1 HA 0.201136 2.420000 0.030000 Biaryl 27 Tot. E = 40.3401 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 N01 801 801 3 1.383423 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.464798 2 154.357935 4 -179.385710 UNK 1 6 C03 803 803 3 1.391850 4 118.525637 5 180.487480 UNK 1 7 C04 804 804 4 1.387169 3 126.742935 5 179.833165 UNK 1 8 H05 805 805 4 1.004898 3 118.562477 7 180.920461 UNK 1 9 C06 806 806 7 1.452027 4 114.318736 3 359.978101 UNK 1 10 O07 807 807 7 1.224602 4 119.631372 9 180.069489 UNK 1 11 C08 808 808 9 1.348938 7 121.382279 4 359.888963 UNK 1 12 H09 809 809 9 1.079858 7 118.170837 11 179.967905 UNK 1 13 H0A 810 810 11 1.079129 9 119.009970 7 179.702324 UNK 1 14 H0B 811 811 6 1.079221 3 121.460489 4 180.978581 UNK 1 15 N0C 812 812 5 1.377920 3 121.334649 4 203.781286 UNK 1 16 C0D 813 813 5 1.367922 3 131.748799 15 183.073021 UNK 1 17 C0E 814 814 15 1.381460 5 110.387384 3 181.269489 UNK 1 18 H0F 815 815 15 1.009891 5 123.583473 17 181.069123 UNK 1 19 C0G 816 816 17 1.366738 15 106.978093 5 0.737529 UNK 1 20 H0H 817 817 17 1.082630 15 121.807959 19 179.822215 UNK 1 21 H0I 818 818 19 1.081325 17 125.295790 15 179.411539 UNK 1 22 H0J 819 819 16 1.080441 5 124.979698 3 359.059504 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Additional Bonds follow (2I4) 11 6 16 19 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 16 5 15 11 6 3 14 6 11 10 7 9 12 9 11 9 11 6 13 11 6 18 15 17 19 16 5 22 16 19 20 17 19 17 19 16 21 19 16 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 7 165 165 2.000000 8 161 161 2.000000 9 165 165 2.000000 10 160 160 2.000000 11 165 165 5.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 16 162 162 2.000000 17 165 165 2.000000 18 161 161 2.000000 19 165 165 2.000000 20 162 162 2.000000 21 165 165 2.000000 22 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 165 165 7 4 3 6 165 165 8 4 3 6 165 165 16 5 3 4 247 247 15 5 3 6 231 231 16 5 3 6 226 226 11 6 3 4 165 165 11 6 3 5 165 165 14 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 18 15 5 3 165 165 17 15 5 16 165 165 18 15 5 16 165 165 19 16 5 3 165 165 19 16 5 15 165 165 22 16 5 15 165 165 9 11 6 3 165 165 13 11 6 3 165 165 9 11 6 14 165 165 13 11 6 14 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 6 11 9 7 165 165 6 11 9 12 165 165 13 11 9 12 165 165 20 17 15 5 165 165 19 17 15 18 165 165 20 17 15 18 165 165 17 19 16 5 165 165 21 19 16 5 165 165 17 19 16 22 165 165 21 19 16 22 165 165 16 19 17 15 165 165 16 19 17 20 165 165 21 19 17 20 165 165 15 5 3 4 250 250 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! 0.319317 3.550000 0.070000 801 7 NA -0.861291 3.250000 0.170000 802 6 CW -0.004148 3.550000 0.070000 803 6 C= -0.280989 3.550000 0.070000 804 6 C 0.582296 3.750000 0.105000 805 1 H 0.479562 0.000000 0.000000 806 6 CM -0.271449 3.550000 0.076000 807 8 O -0.450883 2.960000 0.210000 808 6 C= -0.038824 3.550000 0.070000 809 1 HC 0.180647 2.420000 0.030000 810 1 HC 0.154445 2.420000 0.030000 811 1 HC 0.166569 2.420000 0.030000 812 7 NA -0.527483 3.250000 0.170000 813 6 CS -0.177429 3.550000 0.070000 814 6 CW -0.032239 3.550000 0.070000 815 1 H 0.430494 0.000000 0.000000 816 6 CS -0.220535 3.550000 0.070000 817 1 HA 0.197832 2.420000 0.030000 818 1 HA 0.179391 2.420000 0.030000 819 1 HA 0.174717 2.420000 0.030000 Biaryl 28 Tot. E = 48.9068 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 N01 801 801 3 1.385238 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.469356 2 155.110713 4 -178.634190 UNK 1 6 C03 803 803 3 1.392269 4 118.247612 5 180.348944 UNK 1 7 C04 804 804 4 1.387113 3 126.890782 5 179.928680 UNK 1 8 H05 805 805 4 1.005675 3 118.166830 7 178.839762 UNK 1 9 C06 806 806 7 1.451940 4 114.298481 3 359.829830 UNK 1 10 O07 807 807 7 1.224594 4 119.671023 9 179.907999 UNK 1 11 C08 808 808 9 1.348859 7 121.369213 4 359.938811 UNK 1 12 H09 809 809 9 1.079813 7 118.169419 11 180.202424 UNK 1 13 H0A 810 810 11 1.079020 9 119.042077 7 180.559265 UNK 1 14 H0B 811 811 6 1.078961 3 121.071087 4 178.300843 UNK 1 15 N0C 812 812 5 1.390431 3 124.221691 4 141.861456 UNK 1 16 C0D 813 813 5 1.367915 3 129.114895 15 176.346855 UNK 1 17 C0E 814 814 15 1.483330 5 126.506657 3 355.075378 UNK 1 18 C0F 815 815 15 1.383511 5 109.847172 17 182.584440 UNK 1 19 H0G 816 816 17 1.090116 15 110.917546 5 206.280810 UNK 1 20 H0H 817 817 17 1.090881 15 110.962101 19 119.180109 UNK 1 21 H0I 818 818 17 1.089790 15 110.614290 19 240.075572 UNK 1 22 C0J 819 819 18 1.365066 15 107.482635 5 359.593354 UNK 1 23 H0K 820 820 18 1.081778 15 121.816407 22 179.817630 UNK 1 24 H0M 821 821 22 1.080854 18 125.346657 15 180.355566 UNK 1 25 H0N 822 822 16 1.080512 5 124.437330 3 1.589671 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Additional Bonds follow (2I4) 11 6 16 22 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 16 5 15 11 6 3 14 6 11 10 7 9 12 9 11 9 11 6 13 11 6 18 15 17 22 16 5 25 16 22 20 17 19 21 17 19 21 17 20 23 18 22 18 22 16 24 22 16 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 7 165 165 2.000000 8 161 161 2.000000 9 165 165 2.000000 10 160 160 2.000000 11 165 165 5.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 16 162 162 2.000000 17 165 165 2.000000 18 161 161 2.000000 19 21 21 10.000000 20 0 0 2.000000 21 0 0 2.000000 22 165 165 2.000000 23 162 162 2.000000 24 165 165 2.000000 25 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 165 165 7 4 3 6 165 165 8 4 3 6 165 165 16 5 3 4 247 247 15 5 3 6 232 232 16 5 3 6 226 226 11 6 3 4 165 165 11 6 3 5 165 165 14 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 18 15 5 3 165 165 17 15 5 16 165 165 18 15 5 16 165 165 22 16 5 3 165 165 22 16 5 15 165 165 25 16 5 15 165 165 9 11 6 3 165 165 13 11 6 3 165 165 9 11 6 14 165 165 13 11 6 14 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 6 11 9 7 165 165 6 11 9 12 165 165 13 11 9 12 165 165 20 17 15 5 21 21 21 17 15 5 21 21 19 17 15 18 21 21 20 17 15 18 21 21 21 17 15 18 21 21 23 18 15 5 165 165 22 18 15 17 165 165 23 18 15 17 165 165 18 22 16 5 165 165 24 22 16 5 165 165 18 22 16 25 165 165 24 22 16 25 165 165 16 22 18 15 165 165 16 22 18 23 165 165 24 22 18 23 165 165 13 11 9 6 162 162 14 6 11 3 162 162 25 16 22 5 162 162 24 22 16 18 162 162 15 5 3 4 251 251 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! 0.319327 3.550000 0.070000 801 7 NA -0.865720 3.250000 0.170000 802 6 CW -0.021101 3.550000 0.070000 803 6 C= -0.273188 3.550000 0.070000 804 6 C 0.581907 3.750000 0.105000 805 1 H 0.480438 0.000000 0.000000 806 6 CM -0.270992 3.550000 0.076000 807 8 O -0.452368 2.960000 0.210000 808 6 C= -0.042305 3.550000 0.070000 809 1 HC 0.179904 2.420000 0.030000 810 1 HC 0.154009 2.420000 0.030000 811 1 HC 0.172347 2.420000 0.030000 812 7 NS -0.347471 3.250000 0.170000 813 6 CS -0.179653 3.550000 0.070000 814 6 CT -0.029768 3.500000 0.066000 815 6 CW -0.051053 3.550000 0.070000 816 1 HC 0.107257 2.500000 0.030000 817 1 HC 0.107257 2.500000 0.030000 818 1 HC 0.107257 2.500000 0.030000 819 6 CS -0.225392 3.550000 0.070000 820 1 HA 0.195147 2.420000 0.030000 821 1 HA 0.178665 2.420000 0.030000 822 1 HA 0.175495 2.420000 0.030000 Biaryl 29 Tot. E = 58.0198 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 N01 801 801 3 1.380107 2 90.000000 1 0.000000 UNK 1 5 C02 802 802 3 1.466216 2 157.504469 4 -179.674920 UNK 1 6 C03 803 803 3 1.391507 4 118.802035 5 180.000579 UNK 1 7 C04 804 804 4 1.385363 3 127.026992 5 179.999118 UNK 1 8 H05 805 805 4 1.011176 3 114.775179 7 180.000662 UNK 1 9 C06 806 806 7 1.453593 4 113.950518 3 0.000608 UNK 1 10 O07 807 807 7 1.224784 4 120.088068 9 179.999892 UNK 1 11 C08 808 808 9 1.350230 7 121.511502 4 359.999668 UNK 1 12 H09 809 809 9 1.079898 7 118.052659 11 180.000346 UNK 1 13 H0A 810 810 11 1.079199 9 118.941032 7 180.000265 UNK 1 14 H0B 811 811 6 1.078725 3 121.653565 4 180.000022 UNK 1 15 N0C 812 812 5 1.341242 3 125.056512 4 180.000167 UNK 1 16 N0D 813 813 5 1.335544 3 125.932054 15 180.001313 UNK 1 17 C0E 814 814 15 1.386885 5 109.700833 3 180.000606 UNK 1 18 H0F 815 815 15 1.008133 5 123.801816 17 180.000198 UNK 1 19 C0G 816 816 17 1.369729 15 105.130165 5 0.000531 UNK 1 20 H0H 817 817 17 1.082125 15 123.605220 19 179.999426 UNK 1 21 H0I 818 818 19 1.082115 17 129.909892 15 179.999303 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bonds follow (2I4) 6 11 16 19 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 16 5 15 11 6 3 14 6 11 10 7 9 12 9 11 9 11 6 13 11 6 18 15 17 19 16 5 20 17 19 17 19 16 21 19 16 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 7 165 165 2.000000 8 161 161 2.000000 9 165 165 2.000000 10 160 160 2.000000 11 165 165 5.000000 12 162 162 2.000000 13 165 165 2.000000 14 165 165 2.000000 16 162 162 2.000000 17 165 165 5.000000 18 161 161 2.000000 19 165 165 2.000000 20 162 162 2.000000 21 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 165 165 7 4 3 6 165 165 8 4 3 6 165 165 16 5 3 4 252 252 15 5 3 6 231 231 16 5 3 6 233 233 11 6 3 4 165 165 11 6 3 5 165 165 14 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 18 15 5 3 165 165 17 15 5 16 165 165 18 15 5 16 165 165 19 16 5 3 165 165 19 16 5 15 165 165 9 11 6 3 165 165 13 11 6 3 165 165 9 11 6 14 165 165 13 11 6 14 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 6 11 9 7 165 165 6 11 9 12 165 165 13 11 9 12 165 165 20 17 15 5 165 165 19 17 15 18 165 165 20 17 15 18 165 165 17 19 16 5 165 165 21 19 16 5 165 165 16 19 17 15 165 165 16 19 17 20 165 165 21 19 17 20 165 165 21 19 16 17 162 162 14 6 11 3 162 162 13 11 9 6 162 162 15 5 3 4 250 250 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! 0.313857 3.550000 0.070000 801 7 NA -0.839235 3.250000 0.170000 802 6 CR 0.164770 3.550000 0.070000 803 6 C= -0.265781 3.550000 0.070000 804 6 C 0.581115 3.750000 0.105000 805 1 H 0.501194 0.000000 0.000000 806 6 CM -0.261072 3.550000 0.076000 807 8 O -0.442843 2.960000 0.210000 808 6 C= -0.045460 3.550000 0.070000 809 1 HC 0.181781 2.420000 0.030000 810 1 HC 0.156190 2.420000 0.030000 811 1 HC 0.163184 2.420000 0.030000 812 7 NA -0.523743 3.250000 0.170000 813 7 NB -0.393726 3.250000 0.170000 814 6 CW -0.087528 3.550000 0.070000 815 1 H 0.438202 0.000000 0.000000 816 6 CV -0.071358 3.550000 0.070000 817 1 HA 0.213804 2.420000 0.030000 818 1 HA 0.216647 2.420000 0.030000 Biaryl 30 Tot. E = 59.2818 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 O00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.224437 2 90.000000 1 0.000000 UNK 1 5 N02 802 802 4 1.385227 3 119.533574 2 179.902330 UNK 1 6 C03 803 803 4 1.450823 3 126.039878 5 180.000161 UNK 1 7 C04 804 804 5 1.443948 4 126.278075 3 179.999884 UNK 1 8 H05 805 805 5 1.001884 4 113.740922 7 180.000095 UNK 1 9 N06 806 806 7 1.453861 5 116.953423 4 180.000647 UNK 1 10 C07 807 807 7 1.391604 5 117.329373 9 179.999513 UNK 1 11 C08 808 808 9 1.386043 7 126.006745 5 0.002208 UNK 1 12 C09 809 809 9 1.385152 7 125.483091 11 179.999799 UNK 1 13 C0A 810 810 11 1.367019 9 108.132132 7 180.000065 UNK 1 14 H0B 811 811 11 1.079102 9 121.743672 13 180.000002 UNK 1 15 C0C 812 812 13 1.422583 11 107.602259 9 359.999755 UNK 1 16 H0D 813 813 13 1.081300 11 125.247588 15 180.000262 UNK 1 17 H0E 814 814 15 1.081168 13 127.086032 11 180.000197 UNK 1 18 H0F 815 815 12 1.079679 9 121.569479 7 0.000109 UNK 1 19 C0G 816 816 10 1.471707 7 117.639518 5 0.000060 UNK 1 20 H0H 817 817 10 1.078533 7 121.739178 19 180.000048 UNK 1 21 H0I 818 818 19 1.078827 10 118.802265 7 179.999851 UNK 1 22 H0J 819 819 6 1.080041 4 117.906861 3 0.000042 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Additional Bonds follow (2I4) 12 15 6 19 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Additional Bond Angles follow (3I4) 6 4 5 8 5 7 19 6 4 22 6 19 10 7 9 12 9 11 20 10 19 14 11 13 15 12 9 18 12 15 16 13 15 13 15 12 17 15 12 10 19 6 21 19 6 Variable Dihedrals follow (3I4,F12.6) 6 160 160 2.000000 7 165 165 2.000000 8 161 161 2.000000 9 165 165 2.000000 10 162 162 2.000000 12 161 161 2.000000 13 165 165 2.000000 14 162 162 2.000000 15 165 165 2.000000 16 162 162 2.000000 17 165 165 2.000000 18 165 165 2.000000 19 165 165 2.000000 20 162 162 2.000000 21 165 165 2.000000 22 165 165 2.000000 Additional Dihedrals follow (6I4) 8 5 4 3 165 165 7 5 4 6 165 165 8 5 4 6 165 165 19 6 4 3 165 165 19 6 4 5 165 165 22 6 4 5 165 165 10 7 5 4 165 165 9 7 5 8 165 165 10 7 5 8 165 165 10 19 6 4 165 165 21 19 6 4 165 165 10 19 6 22 165 165 21 19 6 22 165 165 12 9 7 5 165 165 11 9 7 10 234 234 12 9 7 10 234 234 20 10 7 5 165 165 19 10 7 9 165 165 20 10 7 9 165 165 14 11 9 7 165 165 13 11 9 12 165 165 14 11 9 12 165 165 15 12 9 7 165 165 15 12 9 11 165 165 18 12 9 11 165 165 6 19 10 7 165 165 6 19 10 20 165 165 21 19 10 20 165 165 16 13 11 9 165 165 15 13 11 14 165 165 16 13 11 14 165 165 13 15 12 9 165 165 17 15 12 9 165 165 13 15 12 18 165 165 17 15 12 18 165 165 12 15 13 11 165 165 12 15 13 16 165 165 17 15 13 16 165 165 22 6 19 4 162 162 21 19 19 6 162 162 18 12 15 6 162 162 17 15 13 12 162 162 12 9 7 5 246 246 11 9 7 5 246 246 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 8 O -0.439721 2.960000 0.210000 801 6 C 0.612942 3.750000 0.105000 802 7 NA -0.948812 3.250000 0.170000 803 6 CM -0.268815 3.550000 0.076000 804 6 C! 0.442267 3.550000 0.070000 805 1 H 0.491128 0.000000 0.000000 806 7 NX -0.292389 3.250000 0.170000 807 6 C= -0.265728 3.550000 0.076000 808 6 CW -0.083160 3.550000 0.070000 809 6 CW -0.083159 3.550000 0.070000 810 6 CS -0.202291 3.550000 0.070000 811 1 HA 0.192129 2.420000 0.030000 812 6 CS -0.202291 3.550000 0.070000 813 1 HA 0.181244 2.420000 0.030000 814 1 HA 0.181244 2.420000 0.030000 815 1 HA 0.192129 2.420000 0.030000 816 6 C= -0.033530 3.550000 0.070000 817 1 HC 0.181321 2.420000 0.030000 818 1 HC 0.161210 2.420000 0.030000 819 1 HC 0.184282 2.420000 0.030000 Biaryl 31 Tot. E = 64.2820 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.487819 2 148.773090 1 180.000000 UNK 1 5 C02 802 802 3 1.417747 2 28.522455 4 0.000000 UNK 1 6 C03 803 803 3 1.417893 4 122.013520 5 179.999960 UNK 1 7 C04 804 804 4 1.417837 3 122.333628 5 -180.000000 UNK 1 8 N05 805 805 4 1.356586 3 116.695287 7 179.999810 UNK 1 9 C06 806 806 7 1.409234 4 119.397582 3 179.999343 UNK 1 10 H07 807 807 7 1.076671 4 122.310449 9 180.000722 UNK 1 11 C08 808 808 9 1.406517 7 118.920251 4 0.000431 UNK 1 12 H09 809 809 9 1.080160 7 120.493444 11 180.000001 UNK 1 13 C0A 810 810 11 1.406747 9 118.114330 7 359.999931 UNK 1 14 H0B 811 811 11 1.080498 9 121.064003 13 179.999934 UNK 1 15 H0C 812 812 13 1.080596 11 120.711142 9 179.999299 UNK 1 16 C0D 813 813 5 1.408897 3 121.295215 4 179.999671 UNK 1 17 H0E 814 814 5 1.080241 3 120.134052 16 180.000642 UNK 1 18 C0F 815 815 16 1.405867 5 120.059861 3 0.000245 UNK 1 19 H0G 816 816 16 1.080352 5 119.820156 18 180.000335 UNK 1 20 C0H 817 817 18 1.406074 16 119.584891 5 359.999833 UNK 1 21 H0I 818 818 18 1.080809 16 120.189373 20 180.000407 UNK 1 22 H0J 819 819 20 1.080557 18 119.889448 16 180.000256 UNK 1 23 H0K 820 820 6 1.076648 3 121.563857 4 0.000021 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Additional Bonds follow (2I4) 6 20 13 8 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 17 5 16 20 6 3 23 6 20 10 7 9 13 8 4 12 9 11 14 11 13 11 13 8 15 13 8 19 16 18 21 18 20 18 20 6 22 20 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 165 165 2.000000 10 162 162 2.000000 11 165 165 2.000000 12 162 162 2.000000 13 165 165 2.000000 14 162 162 2.000000 15 165 165 2.000000 16 165 165 2.000000 17 162 162 2.000000 18 165 165 2.000000 19 162 162 2.000000 20 165 165 2.000000 21 162 162 2.000000 22 165 165 2.000000 23 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 224 224 7 4 3 6 223 223 8 4 3 6 224 224 17 5 3 4 165 165 16 5 3 6 165 165 17 5 3 6 165 165 20 6 3 4 165 165 20 6 3 5 165 165 23 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 13 8 4 3 165 165 13 8 4 7 165 165 19 16 5 3 165 165 18 16 5 17 165 165 19 16 5 17 165 165 18 20 6 3 165 165 22 20 6 3 165 165 18 20 6 23 165 165 22 20 6 23 165 165 12 9 7 4 165 165 11 9 7 10 165 165 12 9 7 10 165 165 11 13 8 4 165 165 15 13 8 4 165 165 14 11 9 7 165 165 13 11 9 12 165 165 14 11 9 12 165 165 8 13 11 9 165 165 8 13 11 14 165 165 15 13 11 14 165 165 21 18 16 5 165 165 20 18 16 19 165 165 21 18 16 19 165 165 6 20 18 16 165 165 6 20 18 21 165 165 22 20 18 21 165 165 7 4 3 5 223 223 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! -0.044915 3.550000 0.070000 801 6 C! 0.140818 3.550000 0.070000 802 6 CA -0.111635 3.550000 0.070000 803 6 CA -0.111635 3.550000 0.070000 804 6 CA -0.194308 3.550000 0.070000 805 7 NC -0.378536 3.250000 0.170000 806 6 CA -0.099722 3.550000 0.070000 807 1 HA 0.161651 2.420000 0.030000 808 6 CA -0.210872 3.550000 0.070000 809 1 HA 0.157231 2.420000 0.030000 810 6 CA 0.031057 3.550000 0.070000 811 1 HA 0.163132 2.420000 0.030000 812 1 HA 0.181042 2.420000 0.030000 813 6 CA -0.160653 3.550000 0.070000 814 1 HA 0.159751 2.420000 0.030000 815 6 CA -0.133530 3.550000 0.070000 816 1 HA 0.151427 2.420000 0.030000 817 6 CA -0.160653 3.550000 0.070000 818 1 HA 0.149172 2.420000 0.030000 819 1 HA 0.151427 2.420000 0.030000 820 1 HA 0.159752 2.420000 0.030000 Biaryl 32 Tot. E = 103.9606 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.480850 2 150.002050 1 180.000000 UNK 1 5 C02 802 802 3 1.415919 2 28.735876 4 0.000000 UNK 1 6 C03 803 803 3 1.415978 4 120.374246 5 180.077799 UNK 1 7 C04 804 804 4 1.415610 3 122.773309 5 18.747710 UNK 1 8 N05 805 805 4 1.358725 3 118.053353 7 180.204962 UNK 1 9 N06 806 806 7 1.349234 4 120.809723 3 180.468072 UNK 1 10 H07 807 807 7 1.078141 4 122.865785 9 181.263504 UNK 1 11 C08 808 808 9 1.333796 7 115.692656 4 359.928198 UNK 1 12 N09 809 809 11 1.336909 9 125.990276 7 359.832585 UNK 1 13 H0A 810 810 11 1.080594 9 117.227770 12 180.136649 UNK 1 14 C0B 811 811 5 1.409048 3 120.783673 4 180.371752 UNK 1 15 H0C 812 812 5 1.078561 3 121.109233 14 181.164254 UNK 1 16 C0D 813 813 14 1.406869 5 120.177162 3 359.954067 UNK 1 17 H0E 814 814 14 1.080647 5 119.921676 16 180.281881 UNK 1 18 C0F 815 815 16 1.406676 14 119.692470 5 359.846385 UNK 1 19 H0G 816 816 16 1.080950 14 120.190263 18 180.175956 UNK 1 20 H0H 817 817 18 1.080635 16 120.089334 14 180.063123 UNK 1 21 H0I 818 818 6 1.080769 3 120.417639 4 0.155867 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bonds follow (2I4) 6 18 8 12 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 15 5 14 18 6 3 21 6 18 10 7 9 12 8 4 13 11 12 11 12 8 17 14 16 19 16 18 16 18 6 20 18 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 162 162 2.000000 9 165 165 2.000000 10 162 162 2.000000 11 165 165 2.000000 12 165 165 2.000000 13 162 162 2.000000 14 165 165 2.000000 15 162 162 2.000000 16 165 165 2.000000 17 162 162 2.000000 18 165 165 2.000000 19 162 162 2.000000 20 165 165 2.000000 21 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 224 224 7 4 3 6 223 223 8 4 3 6 224 224 15 5 3 4 165 165 14 5 3 6 165 165 15 5 3 6 165 165 18 6 3 4 165 165 18 6 3 5 165 165 21 6 3 5 165 165 10 7 4 3 165 165 9 7 4 8 165 165 10 7 4 8 165 165 12 8 4 3 165 165 12 8 4 7 165 165 17 14 5 3 165 165 16 14 5 15 165 165 17 14 5 15 165 165 16 18 6 3 165 165 20 18 6 3 165 165 16 18 6 21 165 165 20 18 6 21 165 165 11 9 7 10 165 165 11 12 8 4 165 165 13 11 9 7 165 165 8 12 11 9 165 165 8 12 11 13 165 165 19 16 14 5 165 165 18 16 14 17 165 165 19 16 14 17 165 165 6 18 16 14 165 165 6 18 16 19 165 165 20 18 16 19 165 165 20 18 16 6 162 162 7 4 3 5 223 223 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.14) Atoms: 800 6 C! -0.053091 3.550000 0.070000 801 6 C! -0.056855 3.550000 0.070000 802 6 CA -0.107931 3.550000 0.070000 803 6 CA -0.107931 3.550000 0.070000 804 6 CA 0.018015 3.550000 0.070000 805 7 NC -0.005798 3.250000 0.170000 806 7 NC -0.317502 3.250000 0.170000 807 1 HA 0.203641 2.420000 0.030000 808 6 CQ 0.018308 3.550000 0.070000 809 7 NC -0.172794 3.250000 0.170000 810 1 HA 0.227743 2.420000 0.030000 811 6 CA -0.155271 3.550000 0.070000 812 1 HA 0.160996 2.420000 0.030000 813 6 CA -0.125069 3.550000 0.070000 814 1 HA 0.156785 2.420000 0.030000 815 6 CA -0.155271 3.550000 0.070000 816 1 HA 0.154244 2.420000 0.030000 817 1 HA 0.156785 2.420000 0.030000 818 1 HA 0.160996 2.420000 0.030000 Biaryl 33 Tot. E = 96.7237 1 DUM -1 0 0 0.000000 0 0.000000 0 0.000000 UNK 1 2 DUM -1 0 1 1.000000 0 0.000000 0 0.000000 UNK 1 3 C00 800 800 2 1.000000 1 90.000000 0 0.000000 UNK 1 4 C01 801 801 3 1.472932 2 148.904680 1 178.984510 UNK 1 5 C02 802 802 3 1.411478 2 28.438289 4 1.183070 UNK 1 6 C03 803 803 3 1.411481 4 120.468370 5 179.998911 UNK 1 7 N04 804 804 4 1.333018 3 126.293692 5 0.000000 UNK 1 8 N05 805 805 4 1.333013 3 126.294160 7 180.000077 UNK 1 9 N06 806 806 7 1.282206 4 106.648214 3 179.999733 UNK 1 10 N07 807 807 9 1.286648 7 109.645224 4 0.000125 UNK 1 11 C08 808 808 5 1.410205 3 120.564708 4 179.999055 UNK 1 12 H09 809 809 5 1.080217 3 118.973817 11 179.999959 UNK 1 13 C0A 810 810 11 1.408739 5 119.992894 3 359.999642 UNK 1 14 H0B 811 811 11 1.079349 5 119.751462 13 180.000345 UNK 1 15 C0C 812 812 13 1.408735 11 119.823093 5 0.000339 UNK 1 16 H0D 813 813 13 1.079771 11 120.087116 15 180.000045 UNK 1 17 H0E 814 814 15 1.079362 13 120.257412 11 180.000149 UNK 1 18 H0F 815 815 6 1.080208 3 118.971572 4 0.000776 UNK 1 Geometry Variations follow (2I4,F12.6) Variable Bonds follow (I4) 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Additional Bonds follow (2I4) 6 15 10 8 Harmonic Constraints follow (2I4,4F10.4) Variable Bond Angles follow (I4) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Additional Bond Angles follow (3I4) 5 3 4 6 3 5 8 4 7 12 5 11 15 6 3 18 6 15 10 8 4 9 10 8 14 11 13 16 13 15 13 15 6 17 15 6 Variable Dihedrals follow (3I4,F12.6) 6 162 162 2.000000 8 160 160 2.000000 9 165 165 2.000000 10 165 165 2.000000 11 165 165 2.000000 12 162 162 2.000000 13 165 165 2.000000 14 162 162 2.000000 15 165 165 2.000000 16 162 162 2.000000 17 165 165 2.000000 18 165 165 2.000000 Additional Dihedrals follow (6I4) 8 4 3 5 233 233 7 4 3 6 233 233 8 4 3 6 233 233 12 5 3 4 165 165 11 5 3 6 165 165 12 5 3 6 165 165 15 6 3 4 165 165 15 6 3 5 165 165 18 6 3 5 165 165 9 7 4 8 165 165 10 8 4 3 165 165 10 8 4 7 165 165 14 11 5 3 165 165 13 11 5 12 165 165 14 11 5 12 165 165 13 15 6 3 165 165 17 15 6 3 165 165 13 15 6 18 165 165 17 15 6 18 165 165 9 10 8 4 165 165 8 10 9 7 165 165 16 13 11 5 165 165 15 13 11 14 165 165 16 13 11 14 165 165 6 15 13 11 165 165 6 15 13 16 165 165 17 15 13 16 165 165 7 4 3 5 233 233 Domain Definitions follow (4I4) Conformational Search (2I4,2F12.6) Local Heating Residues follow (I4 or I4-I4) Final blank line Final Non-Bonded Parameters for QM (AM1 CM1Ax1.00) Atoms: 800 6 C! 0.082288 3.550000 0.070000 801 6 CR 0.009826 3.750000 0.105000 802 6 CA -0.126864 3.550000 0.070000 803 6 CA -0.126864 3.550000 0.070000 804 7 NB -0.343652 3.250000 0.170000 805 7 NB -0.343654 3.250000 0.170000 806 7 NB -0.150489 3.250000 0.170000 807 7 NB -0.150472 3.250000 0.170000 808 6 CA -0.147379 3.550000 0.070000 809 1 HA 0.146646 2.420000 0.030000 810 6 CA -0.170722 3.550000 0.070000 811 1 HA 0.108923 2.420000 0.030000 812 6 CA -0.147379 3.550000 0.070000 813 1 HA 0.104223 2.420000 0.030000 814 1 HA 0.108923 2.420000 0.030000 815 1 HA 0.146646 2.420000 0.030000