Table. S1. Geometrical parameters of OAANO optimized at B3LYP/6-31G(d) level of theory
! Optimized Parameters !
! (Angstroms and Degrees) !
------
! Name Definition Value Derivative Info. !
------
! R1 R(1,2) 1.3204 -DE/DX = 0.0001 !
! R2 R(1,11) 1.4152 -DE/DX = 0.0001 !
! R3 R(1,19) 1.235 -DE/DX = 0.0 !
! R4 R(2,3) 1.413 -DE/DX = 0.0 !
! R5 R(3,4) 1.3148 -DE/DX = 0.0001 !
! R6 R(3,20) 1.2223 -DE/DX = -0.0001 !
! R7 R(4,12) 1.3624 -DE/DX = -0.0002 !
! R8 R(5,6) 1.3149 -DE/DX = 0.0 !
! R9 R(5,13) 1.3622 -DE/DX = 0.0 !
! R10 R(6,7) 1.413 -DE/DX = 0.0 !
! R11 R(6,17) 1.2222 -DE/DX = 0.0 !
! R12 R(7,8) 1.3205 -DE/DX = 0.0001 !
! R13 R(8,14) 1.4152 -DE/DX = 0.0 !
! R14 R(8,18) 1.235 -DE/DX = -0.0001 !
! R15 R(9,11) 1.3862 -DE/DX = 0.0 !
! R16 R(9,14) 1.3864 -DE/DX = -0.0001 !
! R17 R(9,15) 1.0822 -DE/DX = 0.0 !
! R18 R(10,12) 1.3997 -DE/DX = 0.0 !
! R19 R(10,13) 1.3996 -DE/DX = 0.0001 !
! R20 R(10,16) 1.0832 -DE/DX = 0.0 !
! R21 R(11,12) 1.4209 -DE/DX = 0.0 !
! R22 R(13,14) 1.4208 -DE/DX = 0.0 !
! A1 A(2,1,11) 122.0709 -DE/DX = 0.0 !
! A2 A(2,1,19) 117.9454 -DE/DX = 0.0001 !
! A3 A(11,1,19) 119.9837 -DE/DX = 0.0 !
! A4 A(1,2,3) 116.1616 -DE/DX = 0.0 !
! A5 A(2,3,4) 126.8968 -DE/DX = 0.0 !
! A6 A(2,3,20) 112.7089 -DE/DX = 0.0 !
! A7 A(4,3,20) 120.3943 -DE/DX = 0.0 !
! A8 A(3,4,12) 115.8308 -DE/DX = 0.0 !
! A9 A(6,5,13) 115.833 -DE/DX = 0.0 !
! A10 A(5,6,7) 126.8918 -DE/DX = 0.0 !
! A11 A(5,6,17) 120.3941 -DE/DX = 0.0 !
! A12 A(7,6,17) 112.7141 -DE/DX = 0.0 !
! A13 A(6,7,8) 116.1646 -DE/DX = 0.0 !
! A14 A(7,8,14) 122.0642 -DE/DX = 0.0 !
! A15 A(7,8,18) 117.9532 -DE/DX = 0.0 !
! A16 A(14,8,18) 119.9827 -DE/DX = 0.0 !
! A17 A(11,9,14) 116.6107 -DE/DX = 0.0 !
! A18 A(11,9,15) 121.698 -DE/DX = 0.0 !
! A19 A(14,9,15) 121.6912 -DE/DX = 0.0 !
! A20 A(12,10,13) 119.9286 -DE/DX = 0.0 !
! A21 A(12,10,16) 120.0366 -DE/DX = 0.0 !
! A22 A(13,10,16) 120.0348 -DE/DX = 0.0 !
! A23 A(1,11,9) 120.3243 -DE/DX = 0.0 !
! A24 A(1,11,12) 116.6846 -DE/DX = 0.0 !
! A25 A(9,11,12) 122.9911 -DE/DX = 0.0 !
! A26 A(4,12,10) 118.9065 -DE/DX = 0.0 !
! A27 A(4,12,11) 122.3553 -DE/DX = 0.0 !
! A28 A(10,12,11) 118.7382 -DE/DX = 0.0 !
! A29 A(5,13,10) 118.8995 -DE/DX = 0.0 !
! A30 A(5,13,14) 122.3593 -DE/DX = 0.0 !
! A31 A(10,13,14) 118.7413 -DE/DX = 0.0 !
! A32 A(8,14,9) 120.3227 -DE/DX = 0.0 !
! A33 A(8,14,13) 116.6872 -DE/DX = 0.0 !
! A34 A(9,14,13) 122.9901 -DE/DX = 0.0 !
! D1 D(11,1,2,3) 0.0276 -DE/DX = 0.0 !
! D2 D(19,1,2,3) 180.0251 -DE/DX = 0.0 !
! D3 D(2,1,11,9) -180.0212 -DE/DX = 0.0 !
! D4 D(2,1,11,12) -0.0173 -DE/DX = 0.0 !
! D5 D(19,1,11,9) -0.0187 -DE/DX = 0.0 !
! D6 D(19,1,11,12) -180.0148 -DE/DX = 0.0 !
! D7 D(1,2,3,4) -0.0267 -DE/DX = 0.0 !
! D8 D(1,2,3,20) -180.0267 -DE/DX = 0.0 !
! D9 D(2,3,4,12) 0.0129 -DE/DX = 0.0 !
! D10 D(20,3,4,12) -179.9871 -DE/DX = 0.0 !
! D11 D(3,4,12,10) 180.0019 -DE/DX = 0.0 !
! D12 D(3,4,12,11) -0.0006 -DE/DX = 0.0 !
! D13 D(13,5,6,7) 0.0187 -DE/DX = 0.0 !
! D14 D(13,5,6,17) -179.9793 -DE/DX = 0.0 !
! D15 D(6,5,13,10) -180.0052 -DE/DX = 0.0 !
! D16 D(6,5,13,14) -0.0089 -DE/DX = 0.0 !
! D17 D(5,6,7,8) -0.02 -DE/DX = 0.0 !
! D18 D(17,6,7,8) 179.9782 -DE/DX = 0.0 !
! D19 D(6,7,8,14) 0.0108 -DE/DX = 0.0 !
! D20 D(6,7,8,18) -179.9913 -DE/DX = 0.0 !
! D21 D(7,8,14,9) 179.9964 -DE/DX = 0.0 !
! D22 D(7,8,14,13) -0.003 -DE/DX = 0.0 !
! D23 D(18,8,14,9) -0.0014 -DE/DX = 0.0 !
! D24 D(18,8,14,13) 179.9991 -DE/DX = 0.0 !
! D25 D(14,9,11,1) -179.9989 -DE/DX = 0.0 !
! D26 D(14,9,11,12) -0.0031 -DE/DX = 0.0 !
! D27 D(15,9,11,1) 0.003 -DE/DX = 0.0 !
! D28 D(15,9,11,12) -180.0011 -DE/DX = 0.0 !
! D29 D(11,9,14,8) 180.0023 -DE/DX = 0.0 !
! D30 D(11,9,14,13) 0.0017 -DE/DX = 0.0 !
! D31 D(15,9,14,8) 0.0004 -DE/DX = 0.0 !
! D32 D(15,9,14,13) -180.0002 -DE/DX = 0.0 !
! D33 D(13,10,12,4) 179.9939 -DE/DX = 0.0 !
! D34 D(13,10,12,11) -0.0037 -DE/DX = 0.0 !
! D35 D(16,10,12,4) -0.0029 -DE/DX = 0.0 !
! D36 D(16,10,12,11) -180.0005 -DE/DX = 0.0 !
! D37 D(12,10,13,5) 179.9988 -DE/DX = 0.0 !
! D38 D(12,10,13,14) 0.0024 -DE/DX = 0.0 !
! D39 D(16,10,13,5) -0.0043 -DE/DX = 0.0 !
! D40 D(16,10,13,14) -180.0008 -DE/DX = 0.0 !
! D41 D(1,11,12,4) 0.0026 -DE/DX = 0.0 !
! D42 D(1,11,12,10) 180.0001 -DE/DX = 0.0 !
! D43 D(9,11,12,4) 180.0066 -DE/DX = 0.0 !
! D44 D(9,11,12,10) 0.0041 -DE/DX = 0.0 !
! D45 D(5,13,14,8) 0.0017 -DE/DX = 0.0 !
! D46 D(5,13,14,9) 180.0022 -DE/DX = 0.0 !
! D47 D(10,13,14,8) -180.002 -DE/DX = 0.0 !
! D48 D(10,13,14,9) -0.0014 -DE/DX = 0.0 !
------
Table. S2. Geometrical parameters of iso-OAANO optimized at B3LYP/6-31G(d) level of theory.
! Optimized Parameters !
! (Angstroms and Degrees) !
------
! Name Definition Value Derivative Info. !
------
! R1 R(1,2) 1.317 -DE/DX = 0.0 !
! R2 R(1,11) 1.425 -DE/DX = 0.0 !
! R3 R(1,19) 1.2349 -DE/DX = 0.0 !
! R4 R(2,3) 1.4146 -DE/DX = 0.0 !
! R5 R(3,4) 1.3127 -DE/DX = 0.0 !
! R6 R(3,20) 1.224 -DE/DX = -0.0001 !
! R7 R(4,12) 1.3609 -DE/DX = 0.0 !
! R8 R(5,6) 1.317 -DE/DX = 0.0 !
! R9 R(5,13) 1.4251 -DE/DX = 0.0 !
! R10 R(5,17) 1.2347 -DE/DX = 0.0002 !
! R11 R(6,7) 1.4148 -DE/DX = 0.0 !
! R12 R(7,8) 1.3126 -DE/DX = 0.0 !
! R13 R(7,18) 1.224 -DE/DX = -0.0001 !
! R14 R(8,14) 1.361 -DE/DX = 0.0 !
! R15 R(9,11) 1.3833 -DE/DX = 0.0 !
! R16 R(9,14) 1.4047 -DE/DX = 0.0001 !
! R17 R(9,15) 1.0824 -DE/DX = 0.0 !
! R18 R(10,12) 1.4049 -DE/DX = 0.0 !
! R19 R(10,13) 1.3833 -DE/DX = 0.0 !
! R20 R(10,16) 1.0824 -DE/DX = 0.0 !
! R21 R(11,12) 1.4165 -DE/DX = 0.0001 !
! R22 R(13,14) 1.4167 -DE/DX = 0.0 !
! A1 A(2,1,11) 122.1336 -DE/DX = 0.0 !
! A2 A(2,1,19) 118.2844 -DE/DX = 0.0 !
! A3 A(11,1,19) 119.5819 -DE/DX = 0.0 !
! A4 A(1,2,3) 116.6163 -DE/DX = 0.0 !
! A5 A(2,3,4) 126.3921 -DE/DX = 0.0 !
! A6 A(2,3,20) 112.8275 -DE/DX = 0.0 !
! A7 A(4,3,20) 120.7804 -DE/DX = 0.0 !
! A8 A(3,4,12) 115.8322 -DE/DX = 0.0 !
! A9 A(6,5,13) 122.1355 -DE/DX = 0.0 !
! A10 A(6,5,17) 118.2865 -DE/DX = 0.0 !
! A11 A(13,5,17) 119.578 -DE/DX = 0.0 !
! A12 A(5,6,7) 116.6111 -DE/DX = 0.0 !
! A13 A(6,7,8) 126.402 -DE/DX = 0.0 !
! A14 A(6,7,18) 112.8142 -DE/DX = 0.0 !
! A15 A(8,7,18) 120.7837 -DE/DX = 0.0 !
! A16 A(7,8,14) 115.8302 -DE/DX = 0.0 !
! A17 A(11,9,14) 118.0816 -DE/DX = 0.0 !
! A18 A(11,9,15) 121.2149 -DE/DX = 0.0 !
! A19 A(14,9,15) 120.7035 -DE/DX = 0.0 !
! A20 A(12,10,13) 118.0794 -DE/DX = 0.0 !
! A21 A(12,10,16) 120.6996 -DE/DX = 0.0 !
! A22 A(13,10,16) 121.221 -DE/DX = 0.0 !
! A23 A(1,11,9) 120.0869 -DE/DX = 0.0 !
! A24 A(1,11,12) 115.7844 -DE/DX = 0.0 !
! A25 A(9,11,12) 124.1287 -DE/DX = 0.0 !
! A26 A(4,12,10) 118.966 -DE/DX = 0.0 !
! A27 A(4,12,11) 123.2413 -DE/DX = 0.0 !
! A28 A(10,12,11) 117.7926 -DE/DX = 0.0 !
! A29 A(5,13,10) 120.0907 -DE/DX = 0.0 !
! A30 A(5,13,14) 115.7847 -DE/DX = 0.0 !
! A31 A(10,13,14) 124.1247 -DE/DX = 0.0 !
! A32 A(8,14,9) 118.9706 -DE/DX = 0.0 !
! A33 A(8,14,13) 123.2364 -DE/DX = 0.0 !
! A34 A(9,14,13) 117.793 -DE/DX = 0.0 !
! D1 D(11,1,2,3) 0.0161 -DE/DX = 0.0 !
! D2 D(19,1,2,3) -179.9833 -DE/DX = 0.0 !
! D3 D(2,1,11,9) 179.9892 -DE/DX = 0.0 !
! D4 D(2,1,11,12) -0.016 -DE/DX = 0.0 !
! D5 D(19,1,11,9) -0.0114 -DE/DX = 0.0 !
! D6 D(19,1,11,12) 179.9834 -DE/DX = 0.0 !
! D7 D(1,2,3,4) -0.0071 -DE/DX = 0.0 !
! D8 D(1,2,3,20) 179.9891 -DE/DX = 0.0 !
! D9 D(2,3,4,12) -0.0019 -DE/DX = 0.0 !
! D10 D(20,3,4,12) -179.9978 -DE/DX = 0.0 !
! D11 D(3,4,12,10) -179.9954 -DE/DX = 0.0 !
! D12 D(3,4,12,11) 0.0018 -DE/DX = 0.0 !
! D13 D(13,5,6,7) -0.0388 -DE/DX = 0.0 !
! D14 D(17,5,6,7) 179.981 -DE/DX = 0.0 !
! D15 D(6,5,13,10) -179.9836 -DE/DX = 0.0 !
! D16 D(6,5,13,14) 0.0204 -DE/DX = 0.0 !
! D17 D(17,5,13,10) -0.0037 -DE/DX = 0.0 !
! D18 D(17,5,13,14) 180.0002 -DE/DX = 0.0 !
! D19 D(5,6,7,8) 0.0434 -DE/DX = 0.0 !
! D20 D(5,6,7,18) -179.9946 -DE/DX = 0.0 !
! D21 D(6,7,8,14) -0.025 -DE/DX = 0.0 !
! D22 D(18,7,8,14) -179.9843 -DE/DX = 0.0 !
! D23 D(7,8,14,9) -180.0004 -DE/DX = 0.0 !
! D24 D(7,8,14,13) 0.0033 -DE/DX = 0.0 !
! D25 D(14,9,11,1) -180.0002 -DE/DX = 0.0 !
! D26 D(14,9,11,12) 0.0054 -DE/DX = 0.0 !
! D27 D(15,9,11,1) -0.0054 -DE/DX = 0.0 !
! D28 D(15,9,11,12) 180.0003 -DE/DX = 0.0 !
! D29 D(11,9,14,8) 179.9959 -DE/DX = 0.0 !
! D30 D(11,9,14,13) -0.0076 -DE/DX = 0.0 !
! D31 D(15,9,14,8) 0.001 -DE/DX = 0.0 !
! D32 D(15,9,14,13) -180.0025 -DE/DX = 0.0 !
! D33 D(13,10,12,4) -180.0022 -DE/DX = 0.0 !
! D34 D(13,10,12,11) 0.0004 -DE/DX = 0.0 !
! D35 D(16,10,12,4) -0.0077 -DE/DX = 0.0 !
! D36 D(16,10,12,11) 179.9949 -DE/DX = 0.0 !
! D37 D(12,10,13,5) 180.0012 -DE/DX = 0.0 !
! D38 D(12,10,13,14) -0.0031 -DE/DX = 0.0 !
! D39 D(16,10,13,5) 0.0066 -DE/DX = 0.0 !
! D40 D(16,10,13,14) -179.9976 -DE/DX = 0.0 !
! D41 D(1,11,12,4) 0.0065 -DE/DX = 0.0 !
! D42 D(1,11,12,10) 180.0038 -DE/DX = 0.0 !
! D43 D(9,11,12,4) 180.0011 -DE/DX = 0.0 !
! D44 D(9,11,12,10) -0.0017 -DE/DX = 0.0 !
! D45 D(5,13,14,8) -0.0009 -DE/DX = 0.0 !
! D46 D(5,13,14,9) -179.9973 -DE/DX = 0.0 !
! D47 D(10,13,14,8) -179.9968 -DE/DX = 0.0 !
! D48 D(10,13,14,9) 0.0068 -DE/DX = 0.0 !
------
Table. S3. Geometrical parameters of molecule A1 optimized at B3LYP/6-31G(d) level of theory.
! Optimized Parameters !
! (Angstroms and Degrees) !
------
! Name Definition Value Derivative Info. !
------
! R1 R(1,2) 1.3231 -DE/DX = 0.0 !
! R2 R(1,11) 1.4193 -DE/DX = 0.0 !
! R3 R(1,23) 1.2312 -DE/DX = 0.0 !
! R4 R(2,3) 1.4039 -DE/DX = 0.0 !
! R5 R(3,4) 1.3174 -DE/DX = 0.0 !
! R6 R(3,24) 1.2179 -DE/DX = 0.0 !
! R7 R(4,12) 1.3544 -DE/DX = 0.0 !
! R8 R(5,6) 1.3174 -DE/DX = 0.0 !
! R9 R(5,13) 1.3544 -DE/DX = 0.0 !
! R10 R(6,7) 1.4039 -DE/DX = 0.0 !
! R11 R(6,21) 1.2179 -DE/DX = 0.0 !
! R12 R(7,8) 1.3231 -DE/DX = 0.0 !
! R13 R(8,14) 1.4193 -DE/DX = 0.0 !
! R14 R(8,22) 1.2312 -DE/DX = 0.0 !
! R15 R(9,11) 1.396 -DE/DX = 0.0 !
! R16 R(9,14) 1.396 -DE/DX = 0.0 !
! R17 R(9,15) 1.4927 -DE/DX = 0.0 !
! R18 R(10,12) 1.3976 -DE/DX = 0.0 !
! R19 R(10,13) 1.3976 -DE/DX = 0.0 !
! R20 R(10,16) 1.4769 -DE/DX = 0.0 !
! R21 R(11,12) 1.4231 -DE/DX = 0.0 !
! R22 R(13,14) 1.4231 -DE/DX = 0.0 !
! R23 R(15,17) 1.2165 -DE/DX = 0.0 !
! R24 R(15,18) 1.2165 -DE/DX = 0.0 !
! R25 R(16,19) 1.2215 -DE/DX = 0.0 !
! R26 R(16,20) 1.2215 -DE/DX = 0.0 !
! A1 A(2,1,11) 122.4492 -DE/DX = 0.0 !
! A2 A(2,1,23) 117.4686 -DE/DX = 0.0 !
! A3 A(11,1,23) 120.0822 -DE/DX = 0.0 !
! A4 A(1,2,3) 116.5432 -DE/DX = 0.0 !
! A5 A(2,3,4) 126.3626 -DE/DX = 0.0 !
! A6 A(2,3,24) 113.3293 -DE/DX = 0.0 !
! A7 A(4,3,24) 120.308 -DE/DX = 0.0 !
! A8 A(3,4,12) 115.9704 -DE/DX = 0.0 !
! A9 A(6,5,13) 115.9703 -DE/DX = 0.0 !
! A10 A(5,6,7) 126.363 -DE/DX = 0.0 !
! A11 A(5,6,21) 120.3078 -DE/DX = 0.0 !
! A12 A(7,6,21) 113.3292 -DE/DX = 0.0 !
! A13 A(6,7,8) 116.5431 -DE/DX = 0.0 !
! A14 A(7,8,14) 122.4492 -DE/DX = 0.0 !
! A15 A(7,8,22) 117.4686 -DE/DX = 0.0 !
! A16 A(14,8,22) 120.0822 -DE/DX = 0.0 !
! A17 A(11,9,14) 118.0133 -DE/DX = 0.0 !
! A18 A(11,9,15) 120.9929 -DE/DX = 0.0 !
! A19 A(14,9,15) 120.9938 -DE/DX = 0.0 !
! A20 A(12,10,13) 121.6844 -DE/DX = 0.0 !
! A21 A(12,10,16) 119.1559 -DE/DX = 0.0 !
! A22 A(13,10,16) 119.1597 -DE/DX = 0.0 !
! A23 A(1,11,9) 122.6779 -DE/DX = 0.0 !
! A24 A(1,11,12) 115.3701 -DE/DX = 0.0 !
! A25 A(9,11,12) 121.952 -DE/DX = 0.0 !
! A26 A(4,12,10) 118.4967 -DE/DX = 0.0 !
! A27 A(4,12,11) 123.3037 -DE/DX = 0.0 !
! A28 A(10,12,11) 118.1993 -DE/DX = 0.0 !
! A29 A(5,13,10) 118.4974 -DE/DX = 0.0 !
! A30 A(5,13,14) 123.3034 -DE/DX = 0.0 !
! A31 A(10,13,14) 118.1989 -DE/DX = 0.0 !
! A32 A(8,14,9) 122.6776 -DE/DX = 0.0 !
! A33 A(8,14,13) 115.3702 -DE/DX = 0.0 !
! A34 A(9,14,13) 121.9522 -DE/DX = 0.0 !
! A35 A(9,15,17) 115.4712 -DE/DX = 0.0 !
! A36 A(9,15,18) 115.4701 -DE/DX = 0.0 !
! A37 A(17,15,18) 129.0587 -DE/DX = 0.0 !
! A38 A(10,16,19) 116.086 -DE/DX = 0.0 !
! A39 A(10,16,20) 116.0882 -DE/DX = 0.0 !
! A40 A(19,16,20) 127.8258 -DE/DX = 0.0 !
! D1 D(11,1,2,3) 0.0571 -DE/DX = 0.0 !
! D2 D(23,1,2,3) -179.9513 -DE/DX = 0.0 !
! D3 D(2,1,11,9) -179.8763 -DE/DX = 0.0 !
! D4 D(2,1,11,12) 0.1753 -DE/DX = 0.0 !
! D5 D(23,1,11,9) 0.1324 -DE/DX = 0.0 !
! D6 D(23,1,11,12) -179.8161 -DE/DX = 0.0 !
! D7 D(1,2,3,4) -0.2839 -DE/DX = 0.0 !
! D8 D(1,2,3,24) 179.7832 -DE/DX = 0.0 !
! D9 D(2,3,4,12) 0.2292 -DE/DX = 0.0 !
! D10 D(24,3,4,12) -179.8421 -DE/DX = 0.0 !
! D11 D(3,4,12,10) 179.8302 -DE/DX = 0.0 !
! D12 D(3,4,12,11) 0.0449 -DE/DX = 0.0 !
! D13 D(13,5,6,7) 0.2252 -DE/DX = 0.0 !
! D14 D(13,5,6,21) -179.8449 -DE/DX = 0.0 !
! D15 D(6,5,13,10) 179.8317 -DE/DX = 0.0 !
! D16 D(6,5,13,14) 0.0466 -DE/DX = 0.0 !
! D17 D(5,6,7,8) -0.2808 -DE/DX = 0.0 !
! D18 D(21,6,7,8) 179.7851 -DE/DX = 0.0 !
! D19 D(6,7,8,14) 0.0575 -DE/DX = 0.0 !
! D20 D(6,7,8,22) -179.9502 -DE/DX = 0.0 !
! D21 D(7,8,14,9) -179.8831 -DE/DX = 0.0 !
! D22 D(7,8,14,13) 0.1729 -DE/DX = 0.0 !
! D23 D(22,8,14,9) 0.1248 -DE/DX = 0.0 !
! D24 D(22,8,14,13) -179.8191 -DE/DX = 0.0 !
! D25 D(14,9,11,1) -179.9579 -DE/DX = 0.0 !
! D26 D(14,9,11,12) -0.0128 -DE/DX = 0.0 !
! D27 D(15,9,11,1) 0.037 -DE/DX = 0.0 !
! D28 D(15,9,11,12) 179.9821 -DE/DX = 0.0 !
! D29 D(11,9,14,8) -179.9616 -DE/DX = 0.0 !
! D30 D(11,9,14,13) -0.0213 -DE/DX = 0.0 !
! D31 D(15,9,14,8) 0.0435 -DE/DX = 0.0 !
! D32 D(15,9,14,13) 179.9838 -DE/DX = 0.0 !
! D33 D(11,9,15,17) 89.8735 -DE/DX = 0.0 !
! D34 D(11,9,15,18) -90.1273 -DE/DX = 0.0 !
! D35 D(14,9,15,17) -90.1317 -DE/DX = 0.0 !
! D36 D(14,9,15,18) 89.8675 -DE/DX = 0.0 !
! D37 D(13,10,12,4) -179.8109 -DE/DX = 0.0 !
! D38 D(13,10,12,11) -0.0145 -DE/DX = 0.0 !
! D39 D(16,10,12,4) 0.1862 -DE/DX = 0.0 !
! D40 D(16,10,12,11) 179.9826 -DE/DX = 0.0 !
! D41 D(12,10,13,5) -179.8139 -DE/DX = 0.0 !
! D42 D(12,10,13,14) -0.0177 -DE/DX = 0.0 !
! D43 D(16,10,13,5) 0.189 -DE/DX = 0.0 !
! D44 D(16,10,13,14) 179.9852 -DE/DX = 0.0 !
! D45 D(12,10,16,19) -94.4897 -DE/DX = 0.0 !
! D46 D(12,10,16,20) 85.51 -DE/DX = 0.0 !
! D47 D(13,10,16,19) 85.5075 -DE/DX = 0.0 !
! D48 D(13,10,16,20) -94.4929 -DE/DX = 0.0 !
! D49 D(1,11,12,4) -0.2348 -DE/DX = 0.0 !
! D50 D(1,11,12,10) 179.9794 -DE/DX = 0.0 !
! D51 D(9,11,12,4) 179.8164 -DE/DX = 0.0 !
! D52 D(9,11,12,10) 0.0306 -DE/DX = 0.0 !
! D53 D(5,13,14,8) -0.2335 -DE/DX = 0.0 !
! D54 D(5,13,14,9) 179.8221 -DE/DX = 0.0 !
! D55 D(10,13,14,8) 179.9808 -DE/DX = 0.0 !
! D56 D(10,13,14,9) 0.0365 -DE/DX = 0.0 !
------
Table. S4. Geometrical parameters of molecule A2 optimized at B3LYP/6-31G(d) level of theory.
! Optimized Parameters !
! (Angstroms and Degrees) !
------
! Name Definition Value Derivative Info. !
------
! R1 R(1,2) 1.3181 -DE/DX = 0.0 !
! R2 R(1,11) 1.4255 -DE/DX = 0.0 !
! R3 R(1,23) 1.2321 -DE/DX = 0.0 !
! R4 R(2,3) 1.4092 -DE/DX = 0.0 !
! R5 R(3,4) 1.3143 -DE/DX = 0.0 !
! R6 R(3,24) 1.2196 -DE/DX = 0.0 !
! R7 R(4,12) 1.355 -DE/DX = 0.0 !
! R8 R(5,6) 1.318 -DE/DX = 0.0 !
! R9 R(5,13) 1.4255 -DE/DX = 0.0 !
! R10 R(5,21) 1.2321 -DE/DX = 0.0 !
! R11 R(6,7) 1.4092 -DE/DX = 0.0 !
! R12 R(7,8) 1.3143 -DE/DX = 0.0 !
! R13 R(7,22) 1.2196 -DE/DX = 0.0 !
! R14 R(8,14) 1.3551 -DE/DX = 0.0 !
! R15 R(9,11) 1.3868 -DE/DX = 0.0 !
! R16 R(9,14) 1.4088 -DE/DX = 0.0 !
! R17 R(9,15) 1.4835 -DE/DX = 0.0 !
! R18 R(10,12) 1.4088 -DE/DX = 0.0 !
! R19 R(10,13) 1.3868 -DE/DX = 0.0 !
! R20 R(10,16) 1.4835 -DE/DX = 0.0 !
! R21 R(11,12) 1.4165 -DE/DX = 0.0 !
! R22 R(13,14) 1.4164 -DE/DX = 0.0 !
! R23 R(15,17) 1.219 -DE/DX = 0.0 !
! R24 R(15,18) 1.219 -DE/DX = 0.0 !
! R25 R(16,19) 1.219 -DE/DX = 0.0 !
! R26 R(16,20) 1.219 -DE/DX = 0.0 !
! A1 A(2,1,11) 122.4195 -DE/DX = 0.0 !
! A2 A(2,1,23) 118.3089 -DE/DX = 0.0 !
! A3 A(11,1,23) 119.2716 -DE/DX = 0.0 !
! A4 A(1,2,3) 116.7334 -DE/DX = 0.0 !
! A5 A(2,3,4) 125.9869 -DE/DX = 0.0 !
! A6 A(2,3,24) 113.2769 -DE/DX = 0.0 !
! A7 A(4,3,24) 120.7362 -DE/DX = 0.0 !
! A8 A(3,4,12) 116.1146 -DE/DX = 0.0 !
! A9 A(6,5,13) 122.4224 -DE/DX = 0.0 !
! A10 A(6,5,21) 118.3069 -DE/DX = 0.0 !
! A11 A(13,5,21) 119.2707 -DE/DX = 0.0 !
! A12 A(5,6,7) 116.7333 -DE/DX = 0.0 !
! A13 A(6,7,8) 125.9863 -DE/DX = 0.0 !
! A14 A(6,7,22) 113.2774 -DE/DX = 0.0 !
! A15 A(8,7,22) 120.7363 -DE/DX = 0.0 !
! A16 A(7,8,14) 116.1145 -DE/DX = 0.0 !
! A17 A(11,9,14) 119.449 -DE/DX = 0.0 !
! A18 A(11,9,15) 123.9427 -DE/DX = 0.0 !
! A19 A(14,9,15) 116.6083 -DE/DX = 0.0 !
! A20 A(12,10,13) 119.4499 -DE/DX = 0.0 !
! A21 A(12,10,16) 116.6077 -DE/DX = 0.0 !
! A22 A(13,10,16) 123.9424 -DE/DX = 0.0 !
! A23 A(1,11,9) 122.3202 -DE/DX = 0.0 !
! A24 A(1,11,12) 115.1761 -DE/DX = 0.0 !
! A25 A(9,11,12) 122.5037 -DE/DX = 0.0 !
! A26 A(4,12,10) 118.3837 -DE/DX = 0.0 !
! A27 A(4,12,11) 123.5695 -DE/DX = 0.0 !
! A28 A(10,12,11) 118.0467 -DE/DX = 0.0 !
! A29 A(5,13,10) 122.3248 -DE/DX = 0.0 !
! A30 A(5,13,14) 115.1722 -DE/DX = 0.0 !
! A31 A(10,13,14) 122.503 -DE/DX = 0.0 !
! A32 A(8,14,9) 118.3811 -DE/DX = 0.0 !
! A33 A(8,14,13) 123.5713 -DE/DX = 0.0 !
! A34 A(9,14,13) 118.0476 -DE/DX = 0.0 !
! A35 A(9,15,17) 115.7512 -DE/DX = 0.0 !
! A36 A(9,15,18) 115.7439 -DE/DX = 0.0 !
! A37 A(17,15,18) 128.4363 -DE/DX = 0.0 !
! A38 A(10,16,19) 115.757 -DE/DX = 0.0 !
! A39 A(10,16,20) 115.7375 -DE/DX = 0.0 !
! A40 A(19,16,20) 128.4375 -DE/DX = 0.0 !
! D1 D(11,1,2,3) 0.0082 -DE/DX = 0.0 !
! D2 D(23,1,2,3) -179.996 -DE/DX = 0.0 !
! D3 D(2,1,11,9) 179.999 -DE/DX = 0.0 !
! D4 D(2,1,11,12) 0.0189 -DE/DX = 0.0 !
! D5 D(23,1,11,9) 0.0033 -DE/DX = 0.0 !
! D6 D(23,1,11,12) -179.9768 -DE/DX = 0.0 !
! D7 D(1,2,3,4) -0.0389 -DE/DX = 0.0 !
! D8 D(1,2,3,24) 179.9695 -DE/DX = 0.0 !
! D9 D(2,3,4,12) 0.0361 -DE/DX = 0.0 !
! D10 D(24,3,4,12) -179.9729 -DE/DX = 0.0 !
! D11 D(3,4,12,10) -180.0292 -DE/DX = 0.0 !
! D12 D(3,4,12,11) -0.0039 -DE/DX = 0.0 !
! D13 D(13,5,6,7) 0.0308 -DE/DX = 0.0 !
! D14 D(21,5,6,7) 180.0019 -DE/DX = 0.0 !
! D15 D(6,5,13,10) 179.95 -DE/DX = 0.0 !
! D16 D(6,5,13,14) -0.0337 -DE/DX = 0.0 !
! D17 D(21,5,13,10) -0.0207 -DE/DX = 0.0 !
! D18 D(21,5,13,14) 179.9955 -DE/DX = 0.0 !
! D19 D(5,6,7,8) -0.0056 -DE/DX = 0.0 !
! D20 D(5,6,7,22) -180.0017 -DE/DX = 0.0 !
! D21 D(6,7,8,14) -0.0147 -DE/DX = 0.0 !
! D22 D(22,7,8,14) 179.9811 -DE/DX = 0.0 !
! D23 D(7,8,14,9) -179.9731 -DE/DX = 0.0 !
! D24 D(7,8,14,13) 0.0105 -DE/DX = 0.0 !
! D25 D(14,9,11,1) -179.9985 -DE/DX = 0.0 !
! D26 D(14,9,11,12) -0.0199 -DE/DX = 0.0 !
! D27 D(15,9,11,1) 0.0306 -DE/DX = 0.0 !
! D28 D(15,9,11,12) -179.9907 -DE/DX = 0.0 !
! D29 D(11,9,14,8) 179.9867 -DE/DX = 0.0 !
! D30 D(11,9,14,13) 0.0022 -DE/DX = 0.0 !
! D31 D(15,9,14,8) -0.0404 -DE/DX = 0.0 !
! D32 D(15,9,14,13) 179.9751 -DE/DX = 0.0 !
! D33 D(11,9,15,17) -91.4285 -DE/DX = 0.0 !
! D34 D(11,9,15,18) 91.326 -DE/DX = 0.0 !
! D35 D(14,9,15,17) 88.5999 -DE/DX = 0.0 !
! D36 D(14,9,15,18) -88.6456 -DE/DX = 0.0 !
! D37 D(13,10,12,4) -179.9849 -DE/DX = 0.0 !
! D38 D(13,10,12,11) -0.0088 -DE/DX = 0.0 !
! D39 D(16,10,12,4) 0.0175 -DE/DX = 0.0 !
! D40 D(16,10,12,11) -180.0064 -DE/DX = 0.0 !
! D41 D(12,10,13,5) 180.0091 -DE/DX = 0.0 !
! D42 D(12,10,13,14) -0.0084 -DE/DX = 0.0 !
! D43 D(16,10,13,5) 0.0065 -DE/DX = 0.0 !
! D44 D(16,10,13,14) 179.989 -DE/DX = 0.0 !
! D45 D(12,10,16,19) -88.6542 -DE/DX = 0.0 !
! D46 D(12,10,16,20) 88.6021 -DE/DX = 0.0 !
! D47 D(13,10,16,19) 91.3484 -DE/DX = 0.0 !
! D48 D(13,10,16,20) -91.3953 -DE/DX = 0.0 !
! D49 D(1,11,12,4) -0.0219 -DE/DX = 0.0 !
! D50 D(1,11,12,10) 180.0033 -DE/DX = 0.0 !
! D51 D(9,11,12,4) 179.998 -DE/DX = 0.0 !
! D52 D(9,11,12,10) 0.0233 -DE/DX = 0.0 !
! D53 D(5,13,14,8) 0.012 -DE/DX = 0.0 !
! D54 D(5,13,14,9) 179.9956 -DE/DX = 0.0 !
! D55 D(10,13,14,8) -179.9717 -DE/DX = 0.0 !
! D56 D(10,13,14,9) 0.0119 -DE/DX = 0.0 !
------
Table. S5. Geometrical parameters of molecule B1 optimized at B3LYP/6-31G(d) level of theory.
! Optimized Parameters !
! (Angstroms and Degrees) !
------
! Name Definition Value Derivative Info. !
------
! R1 R(1,2) 1.3209 -DE/DX = 0.0 !
! R2 R(1,11) 1.416 -DE/DX = 0.0 !
! R3 R(1,23) 1.2374 -DE/DX = -0.0001 !
! R4 R(2,3) 1.3998 -DE/DX = 0.0 !
! R5 R(3,4) 1.317 -DE/DX = 0.0 !
! R6 R(3,24) 1.2188 -DE/DX = 0.0 !
! R7 R(4,12) 1.353 -DE/DX = 0.0 !
! R8 R(5,6) 1.3177 -DE/DX = 0.0 !
! R9 R(5,13) 1.3533 -DE/DX = 0.0 !
! R10 R(6,7) 1.397 -DE/DX = 0.0 !
! R11 R(6,21) 1.2187 -DE/DX = -0.0001 !
! R12 R(7,8) 1.3259 -DE/DX = 0.0 !
! R13 R(8,14) 1.4228 -DE/DX = 0.0 !
! R14 R(8,22) 1.2313 -DE/DX = 0.0 !
! R15 R(9,11) 1.4084 -DE/DX = 0.0 !
! R16 R(9,14) 1.4035 -DE/DX = 0.0 !
! R17 R(9,15) 1.4223 -DE/DX = 0.0 !
! R18 R(10,12) 1.4082 -DE/DX = 0.0 !
! R19 R(10,13) 1.4059 -DE/DX = 0.0 !
! R20 R(10,16) 1.4167 -DE/DX = 0.0 !
! R21 R(11,12) 1.4219 -DE/DX = 0.0 !
! R22 R(13,14) 1.4224 -DE/DX = 0.0 !
! R23 R(15,17) 1.4694 -DE/DX = 0.0 !
! R24 R(15,18) 1.474 -DE/DX = 0.0 !
! R25 R(16,19) 1.4047 -DE/DX = 0.0 !
! R26 R(16,20) 1.4881 -DE/DX = 0.0 !
! R27 R(17,25) 1.2185 -DE/DX = 0.0 !
! R28 R(17,26) 1.1996 -DE/DX = -0.0001 !
! R29 R(18,27) 1.1994 -DE/DX = -0.0001 !
! R30 R(18,28) 1.2172 -DE/DX = 0.0 !
! R31 R(19,29) 1.4185 -DE/DX = 0.0 !
! R32 R(19,30) 1.414 -DE/DX = 0.0 !
! R33 R(20,31) 1.203 -DE/DX = 0.0 !
! R34 R(20,32) 1.2172 -DE/DX = 0.0 !
! R35 R(25,26) 2.1888 -DE/DX = 0.0 !
! R36 R(26,27) 2.5877 -DE/DX = 0.0 !
! R37 R(27,28) 2.1899 -DE/DX = -0.0001 !
! R38 R(29,30) 1.483 -DE/DX = 0.0 !
! A1 A(2,1,11) 122.7485 -DE/DX = 0.0 !
! A2 A(2,1,23) 116.5246 -DE/DX = 0.0 !
! A3 A(11,1,23) 120.7142 -DE/DX = 0.0 !
! A4 A(1,2,3) 116.448 -DE/DX = 0.0 !
! A5 A(2,3,4) 126.2092 -DE/DX = 0.0 !
! A6 A(2,3,24) 113.4439 -DE/DX = 0.0 !
! A7 A(4,3,24) 120.3412 -DE/DX = 0.0 !
! A8 A(3,4,12) 116.1564 -DE/DX = 0.0 !
! A9 A(6,5,13) 116.1891 -DE/DX = 0.0 !
! A10 A(5,6,7) 126.0348 -DE/DX = 0.0 !
! A11 A(5,6,21) 120.2866 -DE/DX = 0.0 !
! A12 A(7,6,21) 113.6348 -DE/DX = 0.0 !
! A13 A(6,7,8) 116.674 -DE/DX = 0.0 !
! A14 A(7,8,14) 122.2559 -DE/DX = 0.0 !
! A15 A(7,8,22) 116.5406 -DE/DX = 0.0 !
! A16 A(14,8,22) 121.1977 -DE/DX = 0.0 !
! A17 A(11,9,14) 116.9139 -DE/DX = 0.0 !
! A18 A(11,9,15) 123.6264 -DE/DX = 0.0001 !
! A19 A(14,9,15) 119.402 -DE/DX = -0.0001 !
! A20 A(12,10,13) 120.0027 -DE/DX = 0.0 !
! A21 A(12,10,16) 121.0185 -DE/DX = 0.0 !
! A22 A(13,10,16) 118.885 -DE/DX = 0.0 !
! A23 A(1,11,9) 122.428 -DE/DX = 0.0 !
! A24 A(1,11,12) 115.2195 -DE/DX = 0.0 !
! A25 A(9,11,12) 122.3502 -DE/DX = 0.0 !
! A26 A(4,12,10) 117.8504 -DE/DX = 0.0 !
! A27 A(4,12,11) 123.1498 -DE/DX = 0.0 !
! A28 A(10,12,11) 118.9971 -DE/DX = 0.0 !
! A29 A(5,13,10) 117.4594 -DE/DX = 0.0 !
! A30 A(5,13,14) 123.219 -DE/DX = 0.0 !
! A31 A(10,13,14) 119.3134 -DE/DX = 0.0 !
! A32 A(8,14,9) 122.8463 -DE/DX = 0.0 !
! A33 A(8,14,13) 114.9647 -DE/DX = 0.0 !
! A34 A(9,14,13) 122.1621 -DE/DX = 0.0 !
! A35 A(9,15,17) 115.6897 -DE/DX = 0.0 !
! A36 A(9,15,18) 114.8943 -DE/DX = 0.0 !
! A37 A(17,15,18) 119.9047 -DE/DX = 0.0 !
! A38 A(10,16,19) 112.8969 -DE/DX = 0.0 !
! A39 A(10,16,20) 114.608 -DE/DX = 0.0 !
! A40 A(19,16,20) 123.3367 -DE/DX = 0.0 !
! A41 A(15,17,25) 112.2399 -DE/DX = 0.0 !
! A42 A(15,17,26) 117.982 -DE/DX = 0.0 !
! A43 A(15,18,27) 117.5673 -DE/DX = 0.0 !
! A44 A(15,18,28) 112.3548 -DE/DX = 0.0 !
! A45 A(16,19,29) 114.522 -DE/DX = 0.0 !
! A46 A(16,19,30) 112.5587 -DE/DX = 0.0 !
! A47 A(16,20,31) 117.01 -DE/DX = 0.0 !
! A48 A(16,20,32) 113.326 -DE/DX = 0.0 !
! A49 A(31,20,32) 129.5901 -DE/DX = 0.0 !
! A50 A(17,26,27) 90.0229 -DE/DX = 0.0 !
! A51 A(25,26,27) 115.3871 -DE/DX = 0.0 !
! A52 A(18,27,26) 87.3691 -DE/DX = 0.0 !
! A53 A(26,27,28) 111.2697 -DE/DX = 0.0 !
! D1 D(11,1,2,3) -0.5743 -DE/DX = 0.0 !
! D2 D(23,1,2,3) -179.2825 -DE/DX = 0.0 !
! D3 D(2,1,11,9) 179.0661 -DE/DX = 0.0 !
! D4 D(2,1,11,12) -1.4744 -DE/DX = 0.0 !
! D5 D(23,1,11,9) -2.2784 -DE/DX = 0.0 !
! D6 D(23,1,11,12) 177.1811 -DE/DX = 0.0 !
! D7 D(1,2,3,4) 2.7165 -DE/DX = 0.0 !
! D8 D(1,2,3,24) -178.1559 -DE/DX = 0.0 !
! D9 D(2,3,4,12) -2.3638 -DE/DX = 0.0 !
! D10 D(24,3,4,12) 178.5636 -DE/DX = 0.0 !
! D11 D(3,4,12,10) -179.4525 -DE/DX = 0.0 !
! D12 D(3,4,12,11) -0.0603 -DE/DX = 0.0 !
! D13 D(13,5,6,7) 6.7053 -DE/DX = 0.0 !
! D14 D(13,5,6,21) -175.8606 -DE/DX = 0.0 !
! D15 D(6,5,13,10) 177.1678 -DE/DX = 0.0 !
! D16 D(6,5,13,14) -1.778 -DE/DX = 0.0 !
! D17 D(5,6,7,8) -3.7811 -DE/DX = 0.0 !
! D18 D(21,6,7,8) 178.6374 -DE/DX = 0.0 !
! D19 D(6,7,8,14) -4.2829 -DE/DX = 0.0 !
! D20 D(6,7,8,22) 174.8489 -DE/DX = 0.0 !
! D21 D(7,8,14,9) -173.5307 -DE/DX = 0.0 !
! D22 D(7,8,14,13) 8.3191 -DE/DX = 0.0 !
! D23 D(22,8,14,9) 7.3773 -DE/DX = 0.0 !
! D24 D(22,8,14,13) -170.7729 -DE/DX = 0.0 !
! D25 D(14,9,11,1) 174.6238 -DE/DX = 0.0 !
! D26 D(14,9,11,12) -4.7975 -DE/DX = 0.0 !
! D27 D(15,9,11,1) -8.1617 -DE/DX = 0.0 !
! D28 D(15,9,11,12) 172.4171 -DE/DX = 0.0 !
! D29 D(11,9,14,8) -172.4167 -DE/DX = 0.0 !
! D30 D(11,9,14,13) 5.6023 -DE/DX = 0.0 !
! D31 D(15,9,14,8) 10.2455 -DE/DX = 0.0 !
! D32 D(15,9,14,13) -171.7355 -DE/DX = 0.0 !
! D33 D(11,9,15,17) -59.5406 -DE/DX = 0.0 !
! D34 D(11,9,15,18) 86.8829 -DE/DX = 0.0 !
! D35 D(14,9,15,17) 117.6083 -DE/DX = 0.0 !
! D36 D(14,9,15,18) -95.9681 -DE/DX = 0.0 !
! D37 D(13,10,12,4) -177.7766 -DE/DX = 0.0 !
! D38 D(13,10,12,11) 2.8053 -DE/DX = 0.0 !
! D39 D(16,10,12,4) 2.062 -DE/DX = 0.0 !
! D40 D(16,10,12,11) -177.3561 -DE/DX = 0.0 !
! D41 D(12,10,13,5) 178.9741 -DE/DX = 0.0 !
! D42 D(12,10,13,14) -2.0373 -DE/DX = 0.0 !
! D43 D(16,10,13,5) -0.8606 -DE/DX = 0.0 !
! D44 D(16,10,13,14) 178.1279 -DE/DX = 0.0 !
! D45 D(12,10,16,19) 121.0448 -DE/DX = 0.0 !
! D46 D(12,10,16,20) -90.7875 -DE/DX = 0.0 !
! D47 D(13,10,16,19) -59.1186 -DE/DX = 0.0 !
! D48 D(13,10,16,20) 89.0492 -DE/DX = 0.0 !
! D49 D(1,11,12,4) 1.8549 -DE/DX = 0.0 !
! D50 D(1,11,12,10) -178.7596 -DE/DX = 0.0 !
! D51 D(9,11,12,4) -178.6851 -DE/DX = 0.0 !
! D52 D(9,11,12,10) 0.7004 -DE/DX = 0.0 !
! D53 D(5,13,14,8) -5.2236 -DE/DX = 0.0 !
! D54 D(5,13,14,9) 176.6122 -DE/DX = 0.0 !
! D55 D(10,13,14,8) 175.8492 -DE/DX = 0.0 !
! D56 D(10,13,14,9) -2.3151 -DE/DX = 0.0 !
! D57 D(9,15,17,25) -19.5832 -DE/DX = 0.0 !
! D58 D(9,15,17,26) 163.4944 -DE/DX = 0.0 !
! D59 D(18,15,17,25) -164.2229 -DE/DX = 0.0 !
! D60 D(18,15,17,26) 18.8546 -DE/DX = 0.0 !
! D61 D(9,15,18,27) -179.0544 -DE/DX = 0.0 !
! D62 D(9,15,18,28) 4.4455 -DE/DX = 0.0 !
! D63 D(17,15,18,27) -34.1492 -DE/DX = 0.0 !
! D64 D(17,15,18,28) 149.3506 -DE/DX = 0.0 !
! D65 D(10,16,19,29) 126.0461 -DE/DX = 0.0 !
! D66 D(10,16,19,30) -164.3305 -DE/DX = 0.0 !
! D67 D(20,16,19,29) -18.9259 -DE/DX = 0.0 !
! D68 D(20,16,19,30) 50.6975 -DE/DX = 0.0 !
! D69 D(10,16,20,31) -175.8614 -DE/DX = 0.0 !
! D70 D(10,16,20,32) 6.9638 -DE/DX = 0.0 !
! D71 D(19,16,20,31) -31.4224 -DE/DX = 0.0 !
! D72 D(19,16,20,32) 151.4028 -DE/DX = 0.0 !
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Table. S6. Geometrical parameters of molecule B2 optimized at B3LYP/6-31G(d) level of theory.
! Optimized Parameters !
! (Angstroms and Degrees) !
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! Name Definition Value Derivative Info. !
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! R1 R(1,2) 1.3194 -DE/DX = 0.0 !
! R2 R(1,11) 1.4299 -DE/DX = 0.0 !
! R3 R(1,23) 1.2319 -DE/DX = -0.0001 !
! R4 R(2,3) 1.4031 -DE/DX = 0.0 !
! R5 R(3,4) 1.314 -DE/DX = 0.0 !
! R6 R(3,24) 1.2209 -DE/DX = 0.0 !
! R7 R(4,12) 1.3552 -DE/DX = 0.0 !
! R8 R(5,6) 1.3196 -DE/DX = 0.0 !
! R9 R(5,13) 1.4221 -DE/DX = 0.0 !
! R10 R(5,21) 1.236 -DE/DX = 0.0 !
! R11 R(6,7) 1.3994 -DE/DX = 0.0 !
! R12 R(7,8) 1.3161 -DE/DX = 0.0 !
! R13 R(7,22) 1.22 -DE/DX = 0.0 !
! R14 R(8,14) 1.3515 -DE/DX = 0.0 !
! R15 R(9,11) 1.3929 -DE/DX = 0.0 !
! R16 R(9,14) 1.4216 -DE/DX = 0.0 !
! R17 R(9,15) 1.4162 -DE/DX = 0.0 !
! R18 R(10,12) 1.4169 -DE/DX = 0.0 !
! R19 R(10,13) 1.4005 -DE/DX = 0.0 !
! R20 R(10,16) 1.4187 -DE/DX = 0.0 !
! R21 R(11,12) 1.4191 -DE/DX = 0.0 !
! R22 R(13,14) 1.4111 -DE/DX = 0.0 !
! R23 R(15,17) 1.482 -DE/DX = 0.0 !
! R24 R(15,18) 1.4782 -DE/DX = 0.0 !
! R25 R(16,19) 1.4789 -DE/DX = 0.0 !
! R26 R(16,20) 1.4778 -DE/DX = 0.0 !
! R27 R(17,25) 1.2157 -DE/DX = 0.0 !
! R28 R(17,26) 1.2001 -DE/DX = -0.0001 !
! R29 R(18,27) 1.2013 -DE/DX = -0.0001 !
! R30 R(18,28) 1.2169 -DE/DX = 0.0 !
! R31 R(19,29) 1.2172 -DE/DX = 0.0 !
! R32 R(19,30) 1.1997 -DE/DX = 0.0 !
! R33 R(20,31) 1.2003 -DE/DX = 0.0 !
! R34 R(20,32) 1.2175 -DE/DX = 0.0 !
! R35 R(25,26) 1.1888 -DE/DX = 0.0 !
! A1 A(2,1,11) 122.2215 -DE/DX = 0.0 !
! A2 A(2,1,23) 117.4701 -DE/DX = 0.0 !
! A3 A(11,1,23) 120.3027 -DE/DX = 0.0 !
! A4 A(1,2,3) 116.679 -DE/DX = 0.0 !
! A5 A(2,3,4) 125.9081 -DE/DX = 0.0 !
! A6 A(2,3,24) 113.4224 -DE/DX = 0.0 !
! A7 A(4,3,24) 120.6135 -DE/DX = 0.0 !
! A8 A(3,4,12) 116.2166 -DE/DX = 0.0 !
! A9 A(6,5,13) 122.7432 -DE/DX = 0.0 !
! A10 A(5,6,7) 116.8459 -DE/DX = 0.0 !
! A11 A(6,7,8) 125.5323 -DE/DX = 0.0 !
! A12 A(6,7,22) 113.8223 -DE/DX = 0.0 !
! A13 A(6,5,21) 117.0944 -DE/DX = 0.0 !
! A14 A(7,8,14) 116.3837 -DE/DX = 0.0 !
! A15 A(8,7,22) 120.6451 -DE/DX = 0.0 !
! A16 A(11,9,14) 118.0876 -DE/DX = 0.0 !
! A17 A(11,9,15) 125.5724 -DE/DX = 0.0001 !
! A18 A(14,9,15) 116.2381 -DE/DX = -0.0001 !
! A19 A(12,10,13) 118.1914 -DE/DX = 0.0 !
! A20 A(12,10,16) 119.4057 -DE/DX = 0.0 !
! A21 A(13,10,16) 122.5018 -DE/DX = 0.0 !
! A22 A(13,5,21) 120.1625 -DE/DX = 0.0 !
! A23 A(1,11,9) 122.5804 -DE/DX = 0.0 !
! A24 A(1,11,12) 114.8439 -DE/DX = 0.0 !
! A25 A(9,11,12) 122.5573 -DE/DX = 0.0 !
! A26 A(4,12,10) 117.6459 -DE/DX = 0.0 !
! A27 A(4,12,11) 123.2084 -DE/DX = 0.0 !
! A28 A(10,12,11) 119.1368 -DE/DX = 0.0 !
! A29 A(5,13,10) 122.8059 -DE/DX = 0.0 !
! A30 A(5,13,14) 114.6975 -DE/DX = 0.0 !
! A31 A(10,13,14) 122.4957 -DE/DX = 0.0 !
! A32 A(8,14,9) 116.8534 -DE/DX = 0.0 !
! A33 A(8,14,13) 123.7973 -DE/DX = 0.0 !
! A34 A(9,14,13) 119.3492 -DE/DX = 0.0 !
! A35 A(9,15,17) 114.906 -DE/DX = 0.0 !
! A36 A(9,15,18) 115.2406 -DE/DX = 0.0 !
! A37 A(17,15,18) 118.6617 -DE/DX = 0.0 !
! A38 A(10,16,19) 114.9392 -DE/DX = 0.0 !
! A39 A(10,16,20) 115.1822 -DE/DX = 0.0 !
! A40 A(19,16,20) 119.1358 -DE/DX = 0.0 !
! A41 A(15,17,25) 111.8337 -DE/DX = 0.0 !
! A42 A(15,17,26) 118.149 -DE/DX = 0.0 !
! A43 A(15,18,27) 116.8467 -DE/DX = 0.0 !
! A44 A(15,18,28) 113.1283 -DE/DX = 0.0 !
! A45 A(16,19,29) 112.2569 -DE/DX = 0.0 !
! A46 A(16,19,30) 118.0114 -DE/DX = 0.0 !
! A47 A(16,20,31) 117.646 -DE/DX = 0.0 !
! A48 A(16,20,32) 112.6323 -DE/DX = 0.0 !
! A49 A(31,20,32) 129.6083 -DE/DX = 0.0 !
! A50 A(18,27,26) 129.8647 -DE/DX = 0.0 !
! A51 A(26,17,25) 129.9547 -DE/DX = 0.0 !
! D1 D(11,1,2,3) -3.2381 -DE/DX = 0.0 !
! D2 D(23,1,2,3) 175.8993 -DE/DX = 0.0 !
! D3 D(2,1,11,9) -172.3698 -DE/DX = 0.0 !
! D4 D(2,1,11,12) 9.155 -DE/DX = 0.0 !
! D5 D(23,1,11,9) 8.5167 -DE/DX = 0.0 !
! D6 D(23,1,11,12) -169.9586 -DE/DX = 0.0 !
! D7 D(1,2,3,4) -6.0548 -DE/DX = 0.0 !
! D8 D(1,2,3,24) 176.6716 -DE/DX = 0.0 !
! D9 D(2,3,4,12) 8.0082 -DE/DX = 0.0 !
! D10 D(24,3,4,12) -174.8988 -DE/DX = 0.0 !
! D11 D(3,4,12,10) 178.0098 -DE/DX = 0.0 !
! D12 D(3,4,12,11) -0.8886 -DE/DX = 0.0 !
! D13 D(13,5,6,7) 6.7053 -DE/DX = 0.0 !
! D14 D(13,10,5,21) 0.3087 -DE/DX = 0.0 !
! D15 D(6,5,13,10) -179.6563 -DE/DX = 0.0 !
! D16 D(6,5,13,14) 0.0142 -DE/DX = 0.0 !
! D17 D(5,6,7,8) 0.0695 -DE/DX = 0.0 !
! D18 D(21,5,13,14) 179.9792 -DE/DX = 0.0 !
! D19 D(6,7,8,14) 0.0343 -DE/DX = 0.0 !
! D20 D(7,6,5,21) 179.943 -DE/DX = 0.0 !
! D21 D(7,8,14,9) -179.9858 -DE/DX = 0.0 !
! D22 D(7,8,14,13) -0.1209 -DE/DX = 0.0 !
! D23 D(22,7,6,5) -179.7089 -DE/DX = 0.0 !
! D24 D(22,7,8,14) 179.79879 -DE/DX = 0.0 !
! D25 D(14,9,11,1) -173.1816 -DE/DX = 0.0 !
! D26 D(14,9,11,12) 5.1767 -DE/DX = 0.0 !
! D27 D(15,9,11,1) 7.32 -DE/DX = 0.0 !
! D28 D(15,9,11,12) -174.3216 -DE/DX = 0.0 !
! D29 D(11,9,14,8) -172.4167 -DE/DX = 0.0 !
! D30 D(11,9,14,13) -2.7116 -DE/DX = 0.0 !
! D31 D(15,9,14,8) -3.3258 -DE/DX = 0.0 !
! D32 D(15,9,14,13) 176.8031 -DE/DX = 0.0 !
! D33 D(11,9,15,17) 122.8381 -DE/DX = 0.0 !
! D34 D(11,9,15,18) -93.695 -DE/DX = 0.0 !
! D35 D(14,9,15,17) -56.654 -DE/DX = 0.0 !
! D36 D(14,9,15,18) 86.81291 -DE/DX = 0.0 !
! D37 D(13,10,12,4) -177.7356 -DE/DX = 0.0 !
! D38 D(13,10,12,11) 1.2092 -DE/DX = 0.0 !
! D39 D(16,10,12,4) 1.8984 -DE/DX = 0.0 !
! D40 D(16,10,12,11) -179.1568 -DE/DX = 0.0 !
! D41 D(12,10,13,5) -179.2414 -DE/DX = 0.0 !
! D42 D(12,10,13,14) 1.1135 -DE/DX = 0.0 !
! D43 D(16,10,13,5) 1.1625 -DE/DX = 0.0 !
! D44 D(16,10,13,14) -178.4825 -DE/DX = 0.0 !
! D45 D(12,10,16,19) 108.1363 -DE/DX = 0.0 !
! D46 D(12,10,16,20) -107.5735 -DE/DX = 0.0 !
! D47 D(13,10,16,19) -72.2605 -DE/DX = 0.0 !
! D48 D(13,10,16,20) 72.0297 -DE/DX = 0.0 !
! D49 D(1,11,12,4) -7.1139 -DE/DX = 0.0 !
! D50 D(1,11,12,10) 174.0033 -DE/DX = 0.0 !
! D51 D(9,11,12,4) 174.4105 -DE/DX = 0.0 !
! D52 D(9,11,12,10) -4.4723 -DE/DX = 0.0 !
! D53 D(5,13,14,8) 0.0986 -DE/DX = 0.0 !
! D54 D(5,13,14,9) 179.9602 -DE/DX = 0.0 !
! D55 D(10,13,14,8) 179.7702 -DE/DX = 0.0 !
! D56 D(10,13,14,9) -0.3681 -DE/DX = 0.0 !
! D57 D(9,15,17,25) -30.7744 -DE/DX = 0.0 !
! D58 D(9,15,17,26) 151.8152 -DE/DX = 0.0 !
! D59 D(18,15,17,25) -172.9213 -DE/DX = 0.0 !
! D60 D(18,15,17,26) 9.6683 -DE/DX = 0.0 !
! D61 D(9,15,18,27) 179.2298 -DE/DX = 0.0 !
! D62 D(9,15,18,28) 3.374 -DE/DX = 0.0 !
! D63 D(17,15,18,27) -38.7452 -DE/DX = 0.0 !
! D64 D(17,15,18,28) 145.3989 -DE/DX = 0.0 !
! D65 D(10,16,19,29) -13.5409 -DE/DX = 0.0 !
! D66 D(10,16,19,30) 169.46775 -DE/DX = 0.0 !
! D67 D(20,16,19,29) -156.332 -DE/DX = 0.0 !
! D68 D(20,16,19,30) 26.6767 -DE/DX = 0.0 !
! D69 D(10,16,20,31) -32.1481 -DE/DX = 0.0 !
! D70 D(10,16,20,32) 8.6451 -DE/DX = 0.0 !
! D71 D(19,16,20,31) -174.8527 -DE/DX = 0.0 !
! D72 D(19,16,20,32) 151.3497 -DE/DX = 0.0 !
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