$molecule
0 1
C 100.950000 117.520000 77.050000 27 2 28 55 56
N 100.060000 116.540000 76.440000 63 1 3 5 0
C 99.860000 116.450000 75.100000 49 2 4 6 0
O 100.490000 117.160000 74.310000 75 3 0 0 0
H 99.580000 115.840000 76.990000 3 2 0 0 0
C 98.710000 115.510000 74.600000 27 3 7 57 58
C 98.750000 114.000000 74.890000 25 6 8 15 0
C 100.010000 113.350000 75.000000 25 7 9 10 0
C 99.770000 112.000000 75.460000 25 8 11 12 0
C 101.310000 113.690000 74.610000 25 8 14 59 0
C 100.840000 111.070000 75.610000 25 9 13 60 0
N 98.370000 111.900000 75.650000 71 9 15 16 0
C 102.150000 111.530000 75.340000 25 11 14 61 0
C 102.420000 112.820000 74.800000 25 10 13 19 0
C 97.790000 113.140000 75.220000 25 7 12 17 0
C 97.620000 110.700000 75.980000 49 12 18 21 0
C 96.290000 113.310000 75.320000 27 15 88 89 90
O 96.540000 110.470000 75.470000 75 16 0 0 0
O 103.730000 113.150000 74.460000 104 14 20 0 0
C 104.000000 114.490000 74.000000 27 19 85 86 87
C 98.140000 109.600000 76.890000 25 16 22 27 0
C 97.650000 108.270000 76.770000 25 21 23 62 0
C 98.100000 107.260000 77.690000 25 22 24 63 0
C 99.030000 107.660000 78.670000 25 23 25 26 0
C 99.550000 108.950000 78.700000 25 24 27 64 0
CL 99.550000 106.430000 79.750000 112 24 0 0 0
C 99.030000 109.910000 77.900000 25 21 25 65 0
C 102.350000 116.860000 77.390000 27 1 29 66 67
C 102.270000 115.440000 77.890000 27 28 30 68 69
C 103.660000 114.900000 78.080000 27 29 31 70 71
C 103.610000 113.480000 78.680000 27 30 32 72 73
C 104.870000 112.680000 79.060000 27 31 33 74 75
N 105.910000 112.730000 78.060000 63 32 34 35 0
H 105.640000 113.010000 77.130000 3 33 0 0 0
C 106.970000 111.900000 77.960000 25 33 36 41 0
C 107.560000 111.320000 79.130000 25 35 37 76 0
C 108.670000 110.480000 79.110000 25 36 38 77 0
C 109.200000 110.180000 77.820000 25 37 39 40 0
C 108.610000 110.720000 76.670000 25 38 41 42 0
C 110.150000 109.200000 77.330000 25 38 46 51 0
C 107.580000 111.630000 76.710000 25 35 39 43 0
C 109.200000 110.280000 75.470000 25 39 45 46 0
C 107.080000 112.060000 75.470000 25 41 44 78 0
C 107.670000 111.670000 74.260000 25 43 45 79 0
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C 110.150000 109.280000 75.870000 25 40 42 47 0
N 111.000000 108.610000 75.090000 69 46 48 0 0
C 111.850000 107.810000 75.810000 25 47 49 50 0
C 111.790000 107.700000 77.220000 25 48 51 52 0
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C 113.610000 106.050000 77.050000 25 52 54 83 0
C 113.670000 106.190000 75.680000 25 50 53 84 0
H 100.540000 117.860000 78.010000 1 1 0 0 0
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H 98.600000 115.620000 73.520000 1 6 0 0 0
H 97.820000 115.970000 75.010000 1 6 0 0 0
H 101.440000 114.650000 74.130000 1 10 0 0 0
H 100.710000 110.020000 75.810000 1 11 0 0 0
H 102.960000 110.820000 75.330000 1 13 0 0 0
H 97.080000 107.850000 75.950000 1 22 0 0 0
H 97.770000 106.230000 77.660000 1 23 0 0 0
H 100.320000 109.200000 79.410000 1 25 0 0 0
H 99.510000 110.870000 78.030000 1 27 0 0 0
H 102.900000 116.820000 76.450000 1 28 0 0 0
H 102.820000 117.550000 78.090000 1 28 0 0 0
H 101.800000 115.510000 78.870000 1 29 0 0 0
H 101.680000 114.840000 77.200000 1 29 0 0 0
H 104.220000 115.540000 78.770000 1 30 0 0 0
H 104.090000 114.880000 77.080000 1 30 0 0 0
H 103.210000 112.930000 77.830000 1 31 0 0 0
H 102.860000 113.400000 79.460000 1 31 0 0 0
H 105.230000 112.950000 80.050000 1 32 0 0 0
H 104.560000 111.640000 79.140000 1 32 0 0 0
H 107.120000 111.610000 80.070000 2 36 0 0 0
H 109.140000 110.200000 80.040000 2 37 0 0 0
H 106.220000 112.710000 75.430000 2 43 0 0 0
H 107.190000 112.080000 73.390000 2 44 0 0 0
H 109.140000 110.480000 73.310000 2 45 0 0 0
H 112.890000 107.180000 73.990000 2 50 0 0 0
H 112.790000 106.700000 78.880000 2 52 0 0 0
H 114.210000 105.290000 77.510000 2 53 0 0 0
H 114.390000 105.660000 75.070000 2 54 0 0 0
H 103.520000 114.780000 73.060000 1 20 0 0 0
H 103.760000 115.260000 74.730000 1 20 0 0 0
H 105.050000 114.480000 73.710000 1 20 0 0 0
H 95.970000 112.890000 76.270000 1 17 0 0 0
H 96.050000 114.370000 75.320000 1 17 0 0 0
H 95.680000 112.900000 74.520000 1 17 0 0 0
N 99.060000 128.760000 84.560000 72 92 93 0 0
H 98.310000 128.660000 85.230000 11 91 0 0 0
C 98.740000 128.050000 83.340000 64 91 94 95 106
H 99.560000 128.090000 82.630000 11 93 0 0 0
C 98.640000 126.560000 83.720000 64 93 96 97 98
H 97.910000 126.420000 84.520000 11 95 0 0 0
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C 100.030000 126.010000 84.140000 63 95 99 104 0
N 101.250000 126.290000 83.430000 72 98 100 0 0
C 102.200000 125.570000 84.120000 63 99 101 102 0
H 103.260000 125.560000 83.940000 11 100 0 0 0
N 101.690000 125.030000 85.270000 73 100 103 104 0
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C 100.300000 125.230000 85.220000 63 98 102 105 0
H 99.510000 124.940000 85.910000 11 104 0 0 0
C 97.490000 128.460000 82.530000 63 93 107 108 0
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C 98.790000 130.000000 81.250000 64 108 110 111 112
H 99.600000 129.430000 80.800000 11 109 0 0 0
H 99.180000 130.480000 82.150000 11 109 0 0 0
C 98.390000 131.050000 80.150000 64 109 113 114 115
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H 98.900000 132.010000 80.110000 11 112 0 0 0
C 96.870000 131.250000 80.420000 64 112 116 117 118
H 96.490000 131.710000 79.510000 11 115 0 0 0
H 96.690000 131.830000 81.330000 11 115 0 0 0
C 96.530000 129.810000 80.710000 64 108 115 119 120
H 95.610000 129.860000 81.300000 11 118 0 0 0
C 96.410000 128.960000 79.480000 63 118 121 122 0
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H 95.800000 127.140000 77.670000 11 124 0 0 0
C 97.860000 126.790000 77.080000 64 124 127 128 129
H 98.790000 126.490000 77.560000 11 126 0 0 0
H 97.710000 125.960000 76.390000 11 126 0 0 0
C 98.040000 127.990000 76.240000 64 126 130 131 132
H 98.190000 128.840000 76.900000 11 129 0 0 0
H 98.840000 127.950000 75.510000 11 129 0 0 0
C 96.790000 128.350000 75.440000 63 129 133 134 0
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O 96.570000 129.530000 75.040000 81 132 0 0 0
C 96.340000 125.400000 78.700000 63 124 136 137 0
O 96.240000 124.440000 77.910000 81 135 0 0 0
N 96.100000 125.260000 79.960000 73 135 138 139 0
H 96.060000 126.070000 80.560000 11 137 0 0 0
C 95.620000 124.020000 80.470000 64 137 140 141 159
H 96.100000 123.220000 79.910000 11 139 0 0 0
C 96.130000 123.910000 81.930000 64 139 142 143 144
H 95.910000 124.810000 82.510000 11 141 0 0 0
H 95.590000 123.110000 82.450000 11 141 0 0 0
C 97.510000 123.500000 82.090000 63 141 145 158 0
C 98.550000 123.510000 81.280000 63 144 146 147 0
H 98.570000 123.880000 80.260000 11 145 0 0 0
N 99.560000 122.770000 81.850000 73 145 148 149 0
H 100.420000 122.600000 81.350000 11 147 0 0 0
C 99.330000 122.390000 83.170000 63 147 150 158 0
C 100.020000 121.700000 84.180000 63 149 151 152 0
H 101.080000 121.580000 83.990000 11 150 0 0 0
C 99.360000 121.410000 85.360000 63 150 153 154 0
H 99.810000 120.830000 86.140000 11 152 0 0 0
C 97.950000 121.800000 85.530000 63 152 155 156 0
H 97.280000 121.610000 86.360000 11 154 0 0 0
C 97.330000 122.490000 84.470000 63 154 157 158 0
H 96.280000 122.710000 84.580000 11 156 0 0 0
C 97.990000 122.840000 83.300000 63 144 149 156 0
C 94.150000 123.810000 80.390000 63 139 160 161 0
O 93.320000 124.660000 80.610000 81 159 0 0 0
N 93.730000 122.590000 79.990000 73 159 162 163 0
H 94.340000 121.970000 79.480000 11 161 0 0 0
C 92.320000 122.350000 79.970000 64 161 164 165 166
H 91.790000 122.910000 79.200000 11 163 0 0 0
H 92.220000 121.310000 79.630000 11 163 0 0 0
C 91.560000 122.340000 81.290000 63 163 167 168 0
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N 90.220000 122.540000 81.350000 73 166 169 170 0
H 89.720000 122.860000 80.530000 11 168 0 0 0
C 89.500000 122.500000 82.680000 64 168 171 172 178
H 89.780000 123.350000 83.290000 11 170 0 0 0
C 88.010000 122.730000 82.390000 64 170 173 174 175
H 87.890000 123.800000 82.240000 11 172 0 0 0
H 87.640000 122.190000 81.520000 11 172 0 0 0
C 87.220000 122.400000 83.650000 63 172 176 177 0
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C 89.680000 121.200000 83.360000 63 170 179 180 0
O 89.910000 121.200000 84.560000 81 178 0 0 0
N 89.650000 119.990000 82.750000 73 178 181 182 0
H 89.220000 120.030000 81.840000 11 180 0 0 0
C 89.970000 118.740000 83.430000 64 180 183 184 193
H 89.250000 118.680000 84.240000 11 182 0 0 0
C 89.680000 117.560000 82.450000 64 182 185 186 187
H 88.670000 117.690000 82.050000 11 184 0 0 0
H 90.290000 117.650000 81.550000 11 184 0 0 0
C 89.870000 116.170000 83.060000 64 184 188 189 190
H 89.920000 115.430000 82.250000 11 187 0 0 0
H 90.860000 116.030000 83.490000 11 187 0 0 0
C 88.800000 115.820000 84.090000 63 187 191 192 0
O 88.000000 116.690000 84.490000 81 190 0 0 0
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C 91.390000 118.690000 84.040000 63 182 194 195 0
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N 92.390000 119.360000 83.440000 73 193 196 197 0
H 92.090000 120.050000 82.760000 11 195 0 0 0
C 93.800000 119.250000 83.850000 64 195 198 199 210
H 93.860000 118.230000 84.210000 11 197 0 0 0
C 94.780000 119.540000 82.580000 64 197 200 201 202
H 94.560000 120.360000 81.890000 11 199 0 0 0
H 95.760000 119.790000 82.970000 11 199 0 0 0
C 95.050000 118.270000 81.800000 64 199 203 204 205
H 95.930000 118.420000 81.190000 11 202 0 0 0
H 95.300000 117.460000 82.490000 11 202 0 0 0
C 93.840000 117.940000 80.940000 63 202 206 207 0
O 93.040000 117.150000 81.360000 81 205 0 0 0
N 93.690000 118.600000 79.780000 73 205 208 209 0
H 92.910000 118.460000 79.160000 11 207 0 0 0
H 94.400000 119.250000 79.490000 11 207 0 0 0
C 94.010000 120.160000 85.030000 63 197 211 212 0
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N 93.370000 121.330000 84.990000 73 210 213 214 0
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C 93.160000 122.210000 86.090000 64 212 215 216 229
H 94.100000 122.410000 86.600000 11 214 0 0 0
C 92.510000 123.480000 85.550000 64 214 217 218 219
H 91.690000 123.220000 84.880000 11 216 0 0 0
H 92.030000 124.020000 86.370000 11 216 0 0 0
C 93.540000 124.380000 84.820000 64 216 220 221 225
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C 92.880000 125.620000 84.230000 64 219 222 223 224
H 92.330000 126.190000 84.980000 11 221 0 0 0
H 93.590000 126.350000 83.860000 11 221 0 0 0
H 92.260000 125.390000 83.360000 11 221 0 0 0
C 94.670000 124.900000 85.730000 64 219 226 227 228
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C 92.490000 117.080000 88.730000 64 231 234 235 246
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C 92.810000 115.960000 87.730000 64 233 236 237 238
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$end
$rem
JOBTYPE AIMD
METHOD CAM-B3LYP
BASIS 3-21G
QM_MM_INTERFACE janus
USER_CONNECT true
FORCE_FIELD charmm27
CIS_N_ROOTS 1
RPA TRUE
CIS_TRIPLETS false
CIS_STATE_DERIV 1
MOLDEN_FORMAT true
MEM_TOTAL 50000
MEM_STATIC 1000
AIMD_INIT_VELOC thermal
AIMD_TEMP 300
TIME_STEP 42
AIMD_STEPS 1000
$end
$qm_atoms
1:90
$end