Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.4 (devel), Q-Chem, Inc., Pleasanton, CA (2021)
E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao,
N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons,
A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson,
I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu,
S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn,
M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht,
A. Aldossary, E. Alguire, J. H. Andersen, D. Barton, K. Begam, A. Behn,
Y. A. Bernard, E. J. Berquist, H. Burton, A. Carreras, K. Carter-Fenk,
R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica,
S. Dasgupta, Jia Deng, M. de Wergifosse, M. Diedenhofen, Hainam Do,
S. Ehlert, Po-Tung Fang, S. Fatehi, Qingguo Feng, J. Gayvert,
Qinghui Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. Gonzalez-Espinoza,
S. Gulania, A. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach,
A. W. Hauser, M. F. Herbst, M. Hernandez Vera, M. Hodecker,
Z. C. Holden, S. Houck, Xunkun Huang, Kerwin Hui, B. C. Huynh,
M. Ivanov, Hyunjun Ji, Hanjie Jiang, B. Kaduk, S. Kaehler,
K. Khistyaev, Jaehoon Kim, P. Klunzinger, Z. Koczor-Benda,
Joong Hoon Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter,
K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, D. Lefrancois,
S. Lehtola, Rain Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal,
Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu,
M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor,
S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich, S. Mason,
S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes,
S. A. Mewes, P. Morgante, J. W. Mullinax, T. S. Nguyen-Beck,
K. J. Oosterbaan, G. Paran, Alexander C. Paul, Suranjan K. Paul,
F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana,
A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele,
M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski,
D. W. Small, C. J. Stein, Yu-Chuan Su, E. J. Sundstrom, Zhen Tao,
J. Thirman, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov,
J. Wenzel, J. Witte, A. Yamada, Kun Yao, S. Yeganeh, S. R. Yost,
A. Zech, Igor Ying Zhang, Xing Zhang, Yu Zhang, D. Zuev,
A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks,
D. Casanova, Jeng-Da Chai, S. Coriani, C. J. Cramer,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, W. A. Goddard III, S. Grimme, S. Hammes-Schiffer,
T. Head-Gordon, W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung,
A. Klamt, Jing Kong, D. S. Lambrecht, WanZhen Liang, N. J. Mayhall,
C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati,
V. A. Rassolov, Yihan Shao, L. V. Slipchenko, T. Stauch, R. P. Steele,
J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar,
T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III,
P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon,
J. M. Herbert, A. I. Krylov
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran,
K. Brandhorst, S. T. Brown, E. F. C. Byrd, A. K. Chakraborty,
G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande,
L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya,
J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr,
A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil,
C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath,
W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko,
Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan,
L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill,
D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson,
T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee,
J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III,
M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill,
A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte,
V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson,
C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.4.0 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 9.800.1 (Horizon Scraper).
http://arma.sourceforge.net/
Q-Chem begins on Mon May 16 20:07:10 2022
Host: ws-trzask12
0
Scratch files written to //tmp2/lmilewski/frame60-test/qchem3734//
Processing $rem in /home/users/sknippen/PROGRAMS/QCHEM_WS_TRZ11/QCHEM_21APRIL_2021/qchem//config/preferences:
Processing $rem in /home/users/lmilewski/.qchemrc:
Applying user defined connections for MM calculations
Symmetry disabled for AIMD jobs.
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$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
C 108.760000 110.770000 74.280000 25 42 44 80 0
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
C 112.840000 107.110000 75.070000 25 48 54 81 0
N 110.950000 108.450000 78.000000 69 40 49 0 0
C 112.740000 106.790000 77.800000 25 49 53 82 0
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
H 101.000000 118.410000 76.430000 1 1 0 0 0
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
H 98.410000 125.980000 82.820000 11 95 0 0 0
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
H 102.180000 124.440000 85.930000 11 102 0 0 0
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
O 96.380000 128.070000 82.760000 81 106 0 0 0
N 97.610000 129.340000 81.530000 73 106 109 118 0
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
H 98.590000 130.670000 79.140000 11 112 0 0 0
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
O 95.570000 129.330000 78.630000 81 120 0 0 0
N 97.020000 127.770000 79.270000 73 120 123 124 0
H 97.660000 127.420000 79.980000 11 122 0 0 0
C 96.710000 126.790000 78.150000 64 122 125 126 135
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
O 95.990000 127.480000 75.110000 81 132 0 0 0
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
O 92.200000 121.960000 82.240000 81 166 0 0 0
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
O 86.970000 123.360000 84.410000 81 175 0 0 0
O 86.690000 121.280000 83.770000 81 175 0 0 0
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
O 88.840000 114.690000 84.700000 81 190 0 0 0
C 91.390000 118.690000 84.040000 63 182 194 195 0
O 91.520000 118.120000 85.120000 81 193 0 0 0
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
O 94.660000 119.780000 86.000000 81 210 0 0 0
N 93.370000 121.330000 84.990000 73 210 213 214 0
H 92.990000 121.470000 84.060000 11 212 0 0 0
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
H 94.010000 123.840000 84.000000 11 219 0 0 0
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
H 95.290000 125.640000 85.230000 11 225 0 0 0
H 94.180000 125.390000 86.580000 11 225 0 0 0
H 95.250000 124.040000 86.060000 11 225 0 0 0
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O 92.680000 121.890000 88.420000 81 229 0 0 0
N 91.780000 118.200000 88.160000 72 232 233 0 0
H 91.630000 118.140000 87.170000 11 231 0 0 0
C 92.490000 117.080000 88.730000 64 231 234 235 246
H 91.790000 116.710000 89.470000 11 233 0 0 0
C 92.810000 115.960000 87.730000 64 233 236 237 238
H 93.500000 116.230000 86.930000 11 235 0 0 0
H 93.300000 115.120000 88.230000 11 235 0 0 0
C 91.570000 115.350000 87.010000 64 235 239 240 241
H 90.960000 116.080000 86.470000 11 238 0 0 0
H 91.940000 114.650000 86.270000 11 238 0 0 0
C 90.580000 114.650000 87.980000 63 238 242 243 0
O 90.870000 114.400000 89.160000 81 241 0 0 0
N 89.350000 114.500000 87.540000 73 241 244 245 0
H 88.760000 113.940000 88.150000 11 243 0 0 0
H 89.080000 114.590000 86.570000 11 243 0 0 0
C 93.710000 117.550000 89.520000 63 233 247 248 0
O 93.810000 117.390000 90.670000 81 246 0 0 0
N 94.560000 118.370000 88.900000 73 246 249 250 0
H 94.550000 118.470000 87.900000 11 248 0 0 0
C 95.650000 118.960000 89.630000 64 248 251 252 260
H 96.270000 118.130000 89.970000 11 250 0 0 0
C 96.490000 119.790000 88.620000 64 250 253 254 258
H 95.840000 120.600000 88.320000 11 252 0 0 0
C 97.800000 120.380000 89.200000 64 252 255 256 257
H 98.640000 119.760000 88.910000 11 254 0 0 0
H 97.780000 121.380000 88.750000 11 254 0 0 0
H 97.800000 120.370000 90.290000 11 254 0 0 0
O 96.830000 119.170000 87.450000 82 252 259 0 0
H 96.260000 119.460000 86.740000 11 258 0 0 0
C 95.230000 119.850000 90.770000 62 250 261 0 0
O 95.900000 119.850000 91.810000 81 260 0 0 0
N 106.830000 108.090000 93.490000 72 263 264 0 0
H 106.210000 107.650000 94.150000 11 262 0 0 0
C 106.280000 107.930000 92.150000 64 262 265 266 277
H 107.030000 107.950000 91.370000 11 264 0 0 0
C 105.530000 106.610000 92.090000 64 264 267 268 269
H 104.720000 106.570000 92.820000 11 266 0 0 0
H 105.050000 106.550000 91.110000 11 266 0 0 0
C 106.440000 105.390000 92.260000 64 266 270 271 272
H 105.810000 104.520000 92.070000 11 269 0 0 0
H 107.260000 105.400000 91.540000 11 269 0 0 0
C 107.150000 105.180000 93.570000 63 269 273 274 0
O 106.620000 105.530000 94.670000 81 272 0 0 0
N 108.290000 104.590000 93.530000 73 272 275 276 0
H 108.680000 104.670000 94.450000 11 274 0 0 0
H 108.830000 104.380000 92.700000 11 274 0 0 0
C 105.340000 109.070000 91.810000 63 264 278 279 0
O 104.700000 109.100000 90.780000 81 277 0 0 0
N 105.160000 109.960000 92.770000 73 277 280 281 0
H 105.570000 109.840000 93.680000 11 279 0 0 0
C 104.200000 111.150000 92.690000 64 279 282 283 298
H 104.000000 111.360000 91.640000 11 281 0 0 0
C 102.900000 110.730000 93.330000 64 281 284 285 286
H 103.130000 110.170000 94.240000 11 283 0 0 0
H 102.410000 111.690000 93.470000 11 283 0 0 0
C 102.030000 109.970000 92.360000 63 283 287 296 0
C 102.070000 108.530000 92.200000 63 286 288 289 0
H 102.650000 107.950000 92.890000 11 287 0 0 0
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H 110.020000 111.330000 86.880000 11 2342 0 0 0
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H 94.770000 117.520000 75.400000 11 2345 0 0 0
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H 116.050000 108.930000 73.300000 11 2351 0 0 0
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H 97.750000 119.070000 82.740000 11 2402 0 0 0
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H 111.470000 109.870000 69.200000 11 2408 0 0 0
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O 91.450000 110.790000 78.130000 82 2412 2413 0 0
H 90.620000 110.370000 78.500000 11 2411 0 0 0
H 91.980000 110.100000 77.640000 11 2411 0 0 0
O 108.530000 108.800000 82.720000 82 2415 2416 0 0
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H 112.100000 109.940000 81.010000 11 2417 0 0 0
O 91.470000 105.580000 76.770000 82 2421 2422 0 0
H 92.010000 105.240000 77.540000 11 2420 0 0 0
H 91.750000 105.100000 75.940000 11 2420 0 0 0
O 100.460000 124.050000 69.460000 82 2424 2425 0 0
H 100.520000 123.060000 69.570000 11 2423 0 0 0
H 100.750000 124.500000 70.300000 11 2423 0 0 0
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H 91.040000 107.440000 76.350000 11 2426 0 0 0
H 90.090000 108.140000 77.470000 11 2426 0 0 0
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H 109.020000 110.380000 69.110000 11 2432 0 0 0
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H 110.910000 103.140000 85.040000 11 2435 0 0 0
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H 95.680000 109.050000 73.230000 11 2438 0 0 0
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H 93.430000 113.060000 67.510000 11 2447 0 0 0
H 92.040000 112.420000 66.950000 11 2447 0 0 0
O 98.710000 122.530000 78.010000 82 2451 2452 0 0
H 99.300000 122.910000 77.290000 11 2450 0 0 0
H 97.800000 122.930000 77.940000 11 2450 0 0 0
O 120.410000 102.100000 75.820000 82 2454 2455 0 0
H 120.530000 101.460000 75.060000 11 2453 0 0 0
H 120.680000 103.020000 75.540000 11 2453 0 0 0
O 95.350000 115.680000 68.160000 82 2457 2458 0 0
H 95.160000 114.920000 67.530000 11 2456 0 0 0
H 94.550000 116.280000 68.200000 11 2456 0 0 0
O 91.510000 108.180000 71.370000 82 2460 2461 0 0
H 91.900000 108.740000 72.100000 11 2459 0 0 0
H 92.240000 107.860000 70.770000 11 2459 0 0 0
O 122.010000 107.960000 78.500000 82 2463 2464 0 0
H 121.900000 108.940000 78.610000 11 2462 0 0 0
H 121.620000 107.670000 77.620000 11 2462 0 0 0
O 120.150000 110.550000 79.200000 82 2466 2467 0 0
H 120.220000 110.740000 80.180000 11 2465 0 0 0
H 119.700000 109.660000 79.070000 11 2465 0 0 0
O 106.290000 110.030000 86.060000 82 2469 2470 0 0
H 107.080000 110.100000 86.680000 11 2468 0 0 0
H 105.920000 110.940000 85.880000 11 2468 0 0 0
O 114.210000 115.370000 70.400000 82 2472 2473 0 0
H 113.520000 115.600000 71.090000 11 2471 0 0 0
H 114.000000 115.830000 69.540000 11 2471 0 0 0
O 100.890000 119.260000 80.650000 82 2475 2476 0 0
H 101.270000 120.140000 80.940000 11 2474 0 0 0
H 100.260000 118.930000 81.350000 11 2474 0 0 0
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H 91.120000 105.640000 71.920000 11 2477 0 0 0
H 91.580000 104.130000 71.500000 11 2477 0 0 0
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H 96.370000 115.610000 69.480000 11 2489 0 0 0
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H 91.190000 118.910000 77.690000 11 2504 0 0 0
H 91.010000 117.300000 77.930000 11 2504 0 0 0
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H 97.910000 109.580000 72.250000 11 2507 0 0 0
H 99.430000 109.000000 72.180000 11 2507 0 0 0
O 93.940000 102.200000 73.960000 82 2511 2512 0 0
H 93.640000 103.160000 73.990000 11 2510 0 0 0
H 93.160000 101.610000 74.170000 11 2510 0 0 0
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H 117.660000 105.120000 79.410000 11 2513 0 0 0
H 118.360000 104.400000 78.120000 11 2513 0 0 0
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H 89.100000 110.310000 69.810000 11 2516 0 0 0
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H 120.810000 106.470000 75.660000 11 2519 0 0 0
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H 93.550000 114.810000 70.110000 11 2522 0 0 0
H 92.370000 114.200000 69.160000 11 2522 0 0 0
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H 107.500000 115.610000 87.210000 11 2525 0 0 0
H 108.740000 115.900000 88.230000 11 2525 0 0 0
O 93.160000 115.380000 73.660000 82 2529 2530 0 0
H 93.960000 115.410000 73.070000 11 2528 0 0 0
H 92.640000 114.540000 73.490000 11 2528 0 0 0
O 102.970000 112.040000 84.190000 82 2532 2533 0 0
H 103.820000 112.540000 83.990000 11 2531 0 0 0
H 102.330000 112.170000 83.430000 11 2531 0 0 0
O 118.360000 105.380000 68.280000 82 2535 2536 0 0
H 119.000000 104.680000 67.960000 11 2534 0 0 0
H 117.820000 105.720000 67.510000 11 2534 0 0 0
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H 92.600000 111.770000 69.450000 11 2537 0 0 0
H 91.620000 111.090000 70.560000 11 2537 0 0 0
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H 100.460000 122.310000 74.770000 11 2540 0 0 0
H 100.690000 123.850000 75.260000 11 2540 0 0 0
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H 121.340000 106.950000 70.830000 11 2543 0 0 0
H 121.730000 107.280000 72.380000 11 2543 0 0 0
$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
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 100.9500000000 117.5200000000 77.0500000000
2 N 100.0600000000 116.5400000000 76.4400000000
3 C 99.8600000000 116.4500000000 75.1000000000
4 O 100.4900000000 117.1600000000 74.3100000000
5 H 99.5800000000 115.8400000000 76.9900000000
6 C 98.7100000000 115.5100000000 74.6000000000
7 C 98.7500000000 114.0000000000 74.8900000000
8 C 100.0100000000 113.3500000000 75.0000000000
9 C 99.7700000000 112.0000000000 75.4600000000
10 C 101.3100000000 113.6900000000 74.6100000000
11 C 100.8400000000 111.0700000000 75.6100000000
12 N 98.3700000000 111.9000000000 75.6500000000
13 C 102.1500000000 111.5300000000 75.3400000000
14 C 102.4200000000 112.8200000000 74.8000000000
15 C 97.7900000000 113.1400000000 75.2200000000
16 C 97.6200000000 110.7000000000 75.9800000000
17 C 96.2900000000 113.3100000000 75.3200000000
18 O 96.5400000000 110.4700000000 75.4700000000
19 O 103.7300000000 113.1500000000 74.4600000000
20 C 104.0000000000 114.4900000000 74.0000000000
21 C 98.1400000000 109.6000000000 76.8900000000
22 C 97.6500000000 108.2700000000 76.7700000000
23 C 98.1000000000 107.2600000000 77.6900000000
24 C 99.0300000000 107.6600000000 78.6700000000
25 C 99.5500000000 108.9500000000 78.7000000000
26 Cl 99.5500000000 106.4300000000 79.7500000000
27 C 99.0300000000 109.9100000000 77.9000000000
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2445 H 97.2100000000 108.8900000000 81.0000000000
2446 H 97.5600000000 107.5100000000 81.8000000000
2447 O 92.5800000000 112.6000000000 67.7700000000
2448 H 93.4300000000 113.0600000000 67.5100000000
2449 H 92.0400000000 112.4200000000 66.9500000000
2450 O 98.7100000000 122.5300000000 78.0100000000
2451 H 99.3000000000 122.9100000000 77.2900000000
2452 H 97.8000000000 122.9300000000 77.9400000000
2453 O 120.4100000000 102.1000000000 75.8200000000
2454 H 120.5300000000 101.4600000000 75.0600000000
2455 H 120.6800000000 103.0200000000 75.5400000000
2456 O 95.3500000000 115.6800000000 68.1600000000
2457 H 95.1600000000 114.9200000000 67.5300000000
2458 H 94.5500000000 116.2800000000 68.2000000000
2459 O 91.5100000000 108.1800000000 71.3700000000
2460 H 91.9000000000 108.7400000000 72.1000000000
2461 H 92.2400000000 107.8600000000 70.7700000000
2462 O 122.0100000000 107.9600000000 78.5000000000
2463 H 121.9000000000 108.9400000000 78.6100000000
2464 H 121.6200000000 107.6700000000 77.6200000000
2465 O 120.1500000000 110.5500000000 79.2000000000
2466 H 120.2200000000 110.7400000000 80.1800000000
2467 H 119.7000000000 109.6600000000 79.0700000000
2468 O 106.2900000000 110.0300000000 86.0600000000
2469 H 107.0800000000 110.1000000000 86.6800000000
2470 H 105.9200000000 110.9400000000 85.8800000000
2471 O 114.2100000000 115.3700000000 70.4000000000
2472 H 113.5200000000 115.6000000000 71.0900000000
2473 H 114.0000000000 115.8300000000 69.5400000000
2474 O 100.8900000000 119.2600000000 80.6500000000
2475 H 101.2700000000 120.1400000000 80.9400000000
2476 H 100.2600000000 118.9300000000 81.3500000000
2477 O 91.8200000000 104.9400000000 72.0400000000
2478 H 91.1200000000 105.6400000000 71.9200000000
2479 H 91.5800000000 104.1300000000 71.5000000000
2480 O 116.3800000000 103.7500000000 81.1100000000
2481 H 117.1200000000 103.1000000000 80.9200000000
2482 H 116.7600000000 104.6500000000 81.3000000000
2483 O 118.1000000000 111.4100000000 70.8000000000
2484 H 117.5000000000 110.7200000000 71.2000000000
2485 H 118.4900000000 111.9700000000 71.5300000000
2486 O 96.1900000000 103.3600000000 75.1100000000
2487 H 95.5200000000 102.7900000000 74.6500000000
2488 H 95.7300000000 104.1500000000 75.5200000000
2489 O 97.1500000000 115.4300000000 70.0800000000
2490 H 97.5900000000 116.3000000000 70.3100000000
2491 H 96.3700000000 115.6100000000 69.4800000000
2492 O 115.0800000000 109.7400000000 79.2200000000
2493 H 114.3100000000 109.8900000000 79.8400000000
2494 H 115.3400000000 110.6100000000 78.8000000000
2495 O 101.4800000000 120.3400000000 74.4700000000
2496 H 101.5600000000 120.6600000000 73.5300000000
2497 H 100.7400000000 119.6700000000 74.5400000000
2498 O 116.8300000000 110.8000000000 73.5000000000
2499 H 116.8600000000 111.4200000000 74.2800000000
2500 H 116.5100000000 111.2900000000 72.6900000000
2501 O 94.2100000000 108.7000000000 69.9000000000
2502 H 94.3100000000 107.8100000000 69.4700000000
2503 H 93.7300000000 109.3200000000 69.2700000000
2504 O 91.6700000000 118.0300000000 77.7400000000
2505 H 91.1900000000 118.9100000000 77.6900000000
2506 H 91.0100000000 117.3000000000 77.9300000000
2507 O 98.5600000000 108.9500000000 72.6600000000
2508 H 97.9100000000 109.5800000000 72.2500000000
2509 H 99.4300000000 109.0000000000 72.1800000000
2510 O 93.9400000000 102.2000000000 73.9600000000
2511 H 93.6400000000 103.1600000000 73.9900000000
2512 H 93.1600000000 101.6100000000 74.1700000000
2513 O 118.5300000000 104.9200000000 78.9600000000
2514 H 117.6600000000 105.1200000000 79.4100000000
2515 H 118.3600000000 104.4000000000 78.1200000000
2516 O 89.9500000000 110.3900000000 70.3400000000
2517 H 90.3300000000 109.4800000000 70.4900000000
2518 H 89.1000000000 110.3100000000 69.8100000000
2519 O 120.5800000000 107.3700000000 76.0600000000
2520 H 119.9700000000 107.8600000000 75.4300000000
2521 H 120.8100000000 106.4700000000 75.6600000000
2522 O 92.6300000000 114.9700000000 69.7300000000
2523 H 93.5500000000 114.8100000000 70.1100000000
2524 H 92.3700000000 114.2000000000 69.1600000000
2525 O 107.7500000000 115.9300000000 88.1200000000
2526 H 107.5000000000 115.6100000000 87.2100000000
2527 H 108.7400000000 115.9000000000 88.2300000000
2528 O 93.1600000000 115.3800000000 73.6600000000
2529 H 93.9600000000 115.4100000000 73.0700000000
2530 H 92.6400000000 114.5400000000 73.4900000000
2531 O 102.9700000000 112.0400000000 84.1900000000
2532 H 103.8200000000 112.5400000000 83.9900000000
2533 H 102.3300000000 112.1700000000 83.4300000000
2534 O 118.3600000000 105.3800000000 68.2800000000
2535 H 119.0000000000 104.6800000000 67.9600000000
2536 H 117.8200000000 105.7200000000 67.5100000000
2537 O 92.5400000000 111.4400000000 70.3900000000
2538 H 92.6000000000 111.7700000000 69.4500000000
2539 H 91.6200000000 111.0900000000 70.5600000000
2540 O 100.0200000000 123.1100000000 75.1800000000
2541 H 100.4600000000 122.3100000000 74.7700000000
2542 H 100.6900000000 123.8500000000 75.2600000000
2543 O 121.8800000000 106.6500000000 71.6200000000
2544 H 121.3400000000 106.9500000000 70.8300000000
2545 H 121.7300000000 107.2800000000 72.3800000000
----------------------------------------------------------------
Nuclear Repulsion Energy = 0.00000000 hartrees
There are 4893 alpha and 4893 beta electrons
Total QAlloc Memory Limit 50000 MB
Mega-Array Size 978 MB
MEM_STATIC part 1000 MB
**** Step 1: MM force contributions ****
CHARMM27 force field loaded.
Determining angles, torsions, etc. from user defined input
Determining VDW/Coulomb pairs... (useList = 0)
Time req'd to get MM system information: 0.3 s (CPU) 0.7 s (wall)