Reaction Viewer
For a reaction defined in a chemical database, examine its stoichiometric, structural, and benchmark information, as well as additional published computational data.
Reaction Information
| S22-7 | |||
|---|---|---|---|
| Index | 7 | ||
| Description | HB-7 Adenine-Thymine Complex WC, C1 | ||
| Class | default, hb, neutral | ||
| Reagent | S22-7-dimer | S22-7-monoA-unCP | S22-7-monoB-unCP |
 |
 |
 |
|
| Stoichiometry | 1 | -1 | -1 |
| Natom | 30 | 15 | 15 |
| Charge | 0 | 0 | 0 |
| Multiplicity | 1 | 1 | 1 |
Interactive Molecule
Format Geometry
S22-7-dimer for Psi4
molecule mol {
units Angstrom
0 1
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
H 5.603433740457 0.064877666107 -1.303628656641
H 0.058588440457 -0.042374333893 2.003970543359
H 1.644276540457 -0.034737333893 2.761968343359
--
0 1
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
}
units Angstrom
0 1
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
H 5.603433740457 0.064877666107 -1.303628656641
H 0.058588440457 -0.042374333893 2.003970543359
H 1.644276540457 -0.034737333893 2.761968343359
--
0 1
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
}
No warranty of fitness for a particular purpose.
S22-7-monoA-unCP for Psi4
molecule mol {
units Angstrom
0 1
N -1.948003398394 -0.023843309037 -0.453033477212
C -1.209055098394 -0.031639809037 0.668289722788
C 0.191776601606 -0.005311209037 0.525314322788
C 0.681592001606 0.023681390963 -0.780129077212
N -0.029867898394 0.029939890963 -1.915101477212
C -1.333942898394 0.005393690963 -1.654942777212
N 1.205563501606 -0.001306109037 1.454836722788
C 2.299973201606 0.029533890963 0.713075722788
N 2.046468201606 0.045377190963 -0.630869277212
N -1.811401198394 -0.072399809037 1.864997122788
H -2.003575398394 0.009162790963 -2.505712777212
H 3.305240201606 0.041690990963 1.099740522788
H 2.720517901606 0.069012290963 -1.377822977212
H -2.824327398394 -0.038239709037 1.929776222788
H -1.238639298394 -0.030602709037 2.687774022788
}
units Angstrom
0 1
N -1.948003398394 -0.023843309037 -0.453033477212
C -1.209055098394 -0.031639809037 0.668289722788
C 0.191776601606 -0.005311209037 0.525314322788
C 0.681592001606 0.023681390963 -0.780129077212
N -0.029867898394 0.029939890963 -1.915101477212
C -1.333942898394 0.005393690963 -1.654942777212
N 1.205563501606 -0.001306109037 1.454836722788
C 2.299973201606 0.029533890963 0.713075722788
N 2.046468201606 0.045377190963 -0.630869277212
N -1.811401198394 -0.072399809037 1.864997122788
H -2.003575398394 0.009162790963 -2.505712777212
H 3.305240201606 0.041690990963 1.099740522788
H 2.720517901606 0.069012290963 -1.377822977212
H -2.824327398394 -0.038239709037 1.929776222788
H -1.238639298394 -0.030602709037 2.687774022788
}
No warranty of fitness for a particular purpose.
S22-7-monoB-unCP for Psi4
molecule mol {
units Angstrom
0 1
N -0.832243110344 -0.005392667973 -1.436814537395
C -1.524753510344 0.012477032027 -0.254100637395
C -0.902808910344 0.017506732027 0.945885162605
C 0.552793089656 0.003037032027 0.956223762605
N 1.163281389656 -0.015487367973 -0.284343437395
C 0.549340089656 -0.019375467973 -1.516684337395
C -1.621683310344 0.036909232027 2.253415062605
O 1.221456789656 0.006781232027 1.991634662605
O 1.147251489656 -0.033615867973 -2.577826937395
H -1.312787410344 -0.008035867973 -2.320941037395
H 2.205104289656 -0.026044867973 -0.298875537395
H -2.601992210344 0.022506632027 -0.343166937395
H -1.354998410344 -0.834685367973 2.849116862605
H -1.337775810344 0.914189732027 2.832576962605
H -2.699467310344 0.046124932027 2.104279362605
}
units Angstrom
0 1
N -0.832243110344 -0.005392667973 -1.436814537395
C -1.524753510344 0.012477032027 -0.254100637395
C -0.902808910344 0.017506732027 0.945885162605
C 0.552793089656 0.003037032027 0.956223762605
N 1.163281389656 -0.015487367973 -0.284343437395
C 0.549340089656 -0.019375467973 -1.516684337395
C -1.621683310344 0.036909232027 2.253415062605
O 1.221456789656 0.006781232027 1.991634662605
O 1.147251489656 -0.033615867973 -2.577826937395
H -1.312787410344 -0.008035867973 -2.320941037395
H 2.205104289656 -0.026044867973 -0.298875537395
H -2.601992210344 0.022506632027 -0.343166937395
H -1.354998410344 -0.834685367973 2.849116862605
H -1.337775810344 0.914189732027 2.832576962605
H -2.699467310344 0.046124932027 2.104279362605
}
No warranty of fitness for a particular purpose.
S22-7-monoA-CP for Psi4
molecule mol {
units Angstrom
0 1
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
H 5.603433740457 0.064877666107 -1.303628656641
H 0.058588440457 -0.042374333893 2.003970543359
H 1.644276540457 -0.034737333893 2.761968343359
--
0 1
Gh(N) -3.921275959543 -0.000962433893 -1.516313456641
Gh(C) -4.613786359543 0.016907266107 -0.333599556641
Gh(C) -3.991841759543 0.021936966107 0.866386243359
Gh(C) -2.536239759543 0.007467266107 0.876724843359
Gh(N) -1.925751459543 -0.011057133893 -0.363842356641
Gh(C) -2.539692759543 -0.014945233893 -1.596183256641
Gh(C) -4.710716159543 0.041339466107 2.173916143359
Gh(O) -1.867576059543 0.011211466107 1.912135743359
Gh(O) -1.941781359543 -0.029185633893 -2.657325856641
Gh(H) -4.401820259543 -0.003605633893 -2.400439956641
Gh(H) -0.883928559543 -0.021614633893 -0.378374456641
Gh(H) -5.691025059543 0.026936866107 -0.422665856641
Gh(H) -4.444031259543 -0.830255133893 2.769617943359
Gh(H) -4.426808659543 0.918619966107 2.753078043359
Gh(H) -5.788500159543 0.050555166107 2.024780443359
}
units Angstrom
0 1
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
H 5.603433740457 0.064877666107 -1.303628656641
H 0.058588440457 -0.042374333893 2.003970543359
H 1.644276540457 -0.034737333893 2.761968343359
--
0 1
Gh(N) -3.921275959543 -0.000962433893 -1.516313456641
Gh(C) -4.613786359543 0.016907266107 -0.333599556641
Gh(C) -3.991841759543 0.021936966107 0.866386243359
Gh(C) -2.536239759543 0.007467266107 0.876724843359
Gh(N) -1.925751459543 -0.011057133893 -0.363842356641
Gh(C) -2.539692759543 -0.014945233893 -1.596183256641
Gh(C) -4.710716159543 0.041339466107 2.173916143359
Gh(O) -1.867576059543 0.011211466107 1.912135743359
Gh(O) -1.941781359543 -0.029185633893 -2.657325856641
Gh(H) -4.401820259543 -0.003605633893 -2.400439956641
Gh(H) -0.883928559543 -0.021614633893 -0.378374456641
Gh(H) -5.691025059543 0.026936866107 -0.422665856641
Gh(H) -4.444031259543 -0.830255133893 2.769617943359
Gh(H) -4.426808659543 0.918619966107 2.753078043359
Gh(H) -5.788500159543 0.050555166107 2.024780443359
}
No warranty of fitness for a particular purpose.
S22-7-monoB-CP for Psi4
molecule mol {
units Angstrom
0 1
Gh(N) 0.934912440457 -0.027977933893 -0.378839156641
Gh(C) 1.673860740457 -0.035774433893 0.742484043359
Gh(C) 3.074692440457 -0.009445833893 0.599508643359
Gh(C) 3.564507840457 0.019546766107 -0.705934756641
Gh(N) 2.853047940457 0.025805266107 -1.840907156641
Gh(C) 1.548972940457 0.001259066107 -1.580748456641
Gh(N) 4.088479340457 -0.005440733893 1.529031043359
Gh(C) 5.182889040457 0.025399266107 0.787270043359
Gh(N) 4.929384040457 0.041242566107 -0.556674956641
Gh(N) 1.071514640457 -0.076534433893 1.939191443359
Gh(H) 0.879340440457 0.005028166107 -2.431518456641
Gh(H) 6.188156040457 0.037556366107 1.173934843359
Gh(H) 5.603433740457 0.064877666107 -1.303628656641
Gh(H) 0.058588440457 -0.042374333893 2.003970543359
Gh(H) 1.644276540457 -0.034737333893 2.761968343359
--
0 1
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
}
units Angstrom
0 1
Gh(N) 0.934912440457 -0.027977933893 -0.378839156641
Gh(C) 1.673860740457 -0.035774433893 0.742484043359
Gh(C) 3.074692440457 -0.009445833893 0.599508643359
Gh(C) 3.564507840457 0.019546766107 -0.705934756641
Gh(N) 2.853047940457 0.025805266107 -1.840907156641
Gh(C) 1.548972940457 0.001259066107 -1.580748456641
Gh(N) 4.088479340457 -0.005440733893 1.529031043359
Gh(C) 5.182889040457 0.025399266107 0.787270043359
Gh(N) 4.929384040457 0.041242566107 -0.556674956641
Gh(N) 1.071514640457 -0.076534433893 1.939191443359
Gh(H) 0.879340440457 0.005028166107 -2.431518456641
Gh(H) 6.188156040457 0.037556366107 1.173934843359
Gh(H) 5.603433740457 0.064877666107 -1.303628656641
Gh(H) 0.058588440457 -0.042374333893 2.003970543359
Gh(H) 1.644276540457 -0.034737333893 2.761968343359
--
0 1
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
}
No warranty of fitness for a particular purpose.
S22-7-dimer for XYZ
30
0 1
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
H 5.603433740457 0.064877666107 -1.303628656641
H 0.058588440457 -0.042374333893 2.003970543359
H 1.644276540457 -0.034737333893 2.761968343359
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
0 1
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
H 5.603433740457 0.064877666107 -1.303628656641
H 0.058588440457 -0.042374333893 2.003970543359
H 1.644276540457 -0.034737333893 2.761968343359
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
No warranty of fitness for a particular purpose.
S22-7-monoA-unCP for XYZ
15
0 1
N -1.948003398394 -0.023843309037 -0.453033477212
C -1.209055098394 -0.031639809037 0.668289722788
C 0.191776601606 -0.005311209037 0.525314322788
C 0.681592001606 0.023681390963 -0.780129077212
N -0.029867898394 0.029939890963 -1.915101477212
C -1.333942898394 0.005393690963 -1.654942777212
N 1.205563501606 -0.001306109037 1.454836722788
C 2.299973201606 0.029533890963 0.713075722788
N 2.046468201606 0.045377190963 -0.630869277212
N -1.811401198394 -0.072399809037 1.864997122788
H -2.003575398394 0.009162790963 -2.505712777212
H 3.305240201606 0.041690990963 1.099740522788
H 2.720517901606 0.069012290963 -1.377822977212
H -2.824327398394 -0.038239709037 1.929776222788
H -1.238639298394 -0.030602709037 2.687774022788
0 1
N -1.948003398394 -0.023843309037 -0.453033477212
C -1.209055098394 -0.031639809037 0.668289722788
C 0.191776601606 -0.005311209037 0.525314322788
C 0.681592001606 0.023681390963 -0.780129077212
N -0.029867898394 0.029939890963 -1.915101477212
C -1.333942898394 0.005393690963 -1.654942777212
N 1.205563501606 -0.001306109037 1.454836722788
C 2.299973201606 0.029533890963 0.713075722788
N 2.046468201606 0.045377190963 -0.630869277212
N -1.811401198394 -0.072399809037 1.864997122788
H -2.003575398394 0.009162790963 -2.505712777212
H 3.305240201606 0.041690990963 1.099740522788
H 2.720517901606 0.069012290963 -1.377822977212
H -2.824327398394 -0.038239709037 1.929776222788
H -1.238639298394 -0.030602709037 2.687774022788
No warranty of fitness for a particular purpose.
S22-7-monoB-unCP for XYZ
15
0 1
N -0.832243110344 -0.005392667973 -1.436814537395
C -1.524753510344 0.012477032027 -0.254100637395
C -0.902808910344 0.017506732027 0.945885162605
C 0.552793089656 0.003037032027 0.956223762605
N 1.163281389656 -0.015487367973 -0.284343437395
C 0.549340089656 -0.019375467973 -1.516684337395
C -1.621683310344 0.036909232027 2.253415062605
O 1.221456789656 0.006781232027 1.991634662605
O 1.147251489656 -0.033615867973 -2.577826937395
H -1.312787410344 -0.008035867973 -2.320941037395
H 2.205104289656 -0.026044867973 -0.298875537395
H -2.601992210344 0.022506632027 -0.343166937395
H -1.354998410344 -0.834685367973 2.849116862605
H -1.337775810344 0.914189732027 2.832576962605
H -2.699467310344 0.046124932027 2.104279362605
0 1
N -0.832243110344 -0.005392667973 -1.436814537395
C -1.524753510344 0.012477032027 -0.254100637395
C -0.902808910344 0.017506732027 0.945885162605
C 0.552793089656 0.003037032027 0.956223762605
N 1.163281389656 -0.015487367973 -0.284343437395
C 0.549340089656 -0.019375467973 -1.516684337395
C -1.621683310344 0.036909232027 2.253415062605
O 1.221456789656 0.006781232027 1.991634662605
O 1.147251489656 -0.033615867973 -2.577826937395
H -1.312787410344 -0.008035867973 -2.320941037395
H 2.205104289656 -0.026044867973 -0.298875537395
H -2.601992210344 0.022506632027 -0.343166937395
H -1.354998410344 -0.834685367973 2.849116862605
H -1.337775810344 0.914189732027 2.832576962605
H -2.699467310344 0.046124932027 2.104279362605
No warranty of fitness for a particular purpose.
S22-7-monoA-CP for XYZ
30
0 1
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
H 5.603433740457 0.064877666107 -1.303628656641
H 0.058588440457 -0.042374333893 2.003970543359
H 1.644276540457 -0.034737333893 2.761968343359
Gh -3.921275959543 -0.000962433893 -1.516313456641
Gh -4.613786359543 0.016907266107 -0.333599556641
Gh -3.991841759543 0.021936966107 0.866386243359
Gh -2.536239759543 0.007467266107 0.876724843359
Gh -1.925751459543 -0.011057133893 -0.363842356641
Gh -2.539692759543 -0.014945233893 -1.596183256641
Gh -4.710716159543 0.041339466107 2.173916143359
Gh -1.867576059543 0.011211466107 1.912135743359
Gh -1.941781359543 -0.029185633893 -2.657325856641
Gh -4.401820259543 -0.003605633893 -2.400439956641
Gh -0.883928559543 -0.021614633893 -0.378374456641
Gh -5.691025059543 0.026936866107 -0.422665856641
Gh -4.444031259543 -0.830255133893 2.769617943359
Gh -4.426808659543 0.918619966107 2.753078043359
Gh -5.788500159543 0.050555166107 2.024780443359
0 1
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
H 5.603433740457 0.064877666107 -1.303628656641
H 0.058588440457 -0.042374333893 2.003970543359
H 1.644276540457 -0.034737333893 2.761968343359
Gh -3.921275959543 -0.000962433893 -1.516313456641
Gh -4.613786359543 0.016907266107 -0.333599556641
Gh -3.991841759543 0.021936966107 0.866386243359
Gh -2.536239759543 0.007467266107 0.876724843359
Gh -1.925751459543 -0.011057133893 -0.363842356641
Gh -2.539692759543 -0.014945233893 -1.596183256641
Gh -4.710716159543 0.041339466107 2.173916143359
Gh -1.867576059543 0.011211466107 1.912135743359
Gh -1.941781359543 -0.029185633893 -2.657325856641
Gh -4.401820259543 -0.003605633893 -2.400439956641
Gh -0.883928559543 -0.021614633893 -0.378374456641
Gh -5.691025059543 0.026936866107 -0.422665856641
Gh -4.444031259543 -0.830255133893 2.769617943359
Gh -4.426808659543 0.918619966107 2.753078043359
Gh -5.788500159543 0.050555166107 2.024780443359
No warranty of fitness for a particular purpose.
S22-7-monoB-CP for XYZ
30
0 1
Gh 0.934912440457 -0.027977933893 -0.378839156641
Gh 1.673860740457 -0.035774433893 0.742484043359
Gh 3.074692440457 -0.009445833893 0.599508643359
Gh 3.564507840457 0.019546766107 -0.705934756641
Gh 2.853047940457 0.025805266107 -1.840907156641
Gh 1.548972940457 0.001259066107 -1.580748456641
Gh 4.088479340457 -0.005440733893 1.529031043359
Gh 5.182889040457 0.025399266107 0.787270043359
Gh 4.929384040457 0.041242566107 -0.556674956641
Gh 1.071514640457 -0.076534433893 1.939191443359
Gh 0.879340440457 0.005028166107 -2.431518456641
Gh 6.188156040457 0.037556366107 1.173934843359
Gh 5.603433740457 0.064877666107 -1.303628656641
Gh 0.058588440457 -0.042374333893 2.003970543359
Gh 1.644276540457 -0.034737333893 2.761968343359
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
0 1
Gh 0.934912440457 -0.027977933893 -0.378839156641
Gh 1.673860740457 -0.035774433893 0.742484043359
Gh 3.074692440457 -0.009445833893 0.599508643359
Gh 3.564507840457 0.019546766107 -0.705934756641
Gh 2.853047940457 0.025805266107 -1.840907156641
Gh 1.548972940457 0.001259066107 -1.580748456641
Gh 4.088479340457 -0.005440733893 1.529031043359
Gh 5.182889040457 0.025399266107 0.787270043359
Gh 4.929384040457 0.041242566107 -0.556674956641
Gh 1.071514640457 -0.076534433893 1.939191443359
Gh 0.879340440457 0.005028166107 -2.431518456641
Gh 6.188156040457 0.037556366107 1.173934843359
Gh 5.603433740457 0.064877666107 -1.303628656641
Gh 0.058588440457 -0.042374333893 2.003970543359
Gh 1.644276540457 -0.034737333893 2.761968343359
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
No warranty of fitness for a particular purpose.
S22-7-dimer for Q-Chem
0 1
--
0 1
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
H 5.603433740457 0.064877666107 -1.303628656641
H 0.058588440457 -0.042374333893 2.003970543359
H 1.644276540457 -0.034737333893 2.761968343359
--
0 1
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
No warranty of fitness for a particular purpose.
S22-7-monoA-unCP for Q-Chem
0 1
N -1.948003398394 -0.023843309037 -0.453033477212
C -1.209055098394 -0.031639809037 0.668289722788
C 0.191776601606 -0.005311209037 0.525314322788
C 0.681592001606 0.023681390963 -0.780129077212
N -0.029867898394 0.029939890963 -1.915101477212
C -1.333942898394 0.005393690963 -1.654942777212
N 1.205563501606 -0.001306109037 1.454836722788
C 2.299973201606 0.029533890963 0.713075722788
N 2.046468201606 0.045377190963 -0.630869277212
N -1.811401198394 -0.072399809037 1.864997122788
H -2.003575398394 0.009162790963 -2.505712777212
H 3.305240201606 0.041690990963 1.099740522788
H 2.720517901606 0.069012290963 -1.377822977212
H -2.824327398394 -0.038239709037 1.929776222788
H -1.238639298394 -0.030602709037 2.687774022788
No warranty of fitness for a particular purpose.
S22-7-monoB-unCP for Q-Chem
0 1
N -0.832243110344 -0.005392667973 -1.436814537395
C -1.524753510344 0.012477032027 -0.254100637395
C -0.902808910344 0.017506732027 0.945885162605
C 0.552793089656 0.003037032027 0.956223762605
N 1.163281389656 -0.015487367973 -0.284343437395
C 0.549340089656 -0.019375467973 -1.516684337395
C -1.621683310344 0.036909232027 2.253415062605
O 1.221456789656 0.006781232027 1.991634662605
O 1.147251489656 -0.033615867973 -2.577826937395
H -1.312787410344 -0.008035867973 -2.320941037395
H 2.205104289656 -0.026044867973 -0.298875537395
H -2.601992210344 0.022506632027 -0.343166937395
H -1.354998410344 -0.834685367973 2.849116862605
H -1.337775810344 0.914189732027 2.832576962605
H -2.699467310344 0.046124932027 2.104279362605
No warranty of fitness for a particular purpose.
S22-7-monoA-CP for Q-Chem
0 1
--
0 1
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
H 5.603433740457 0.064877666107 -1.303628656641
H 0.058588440457 -0.042374333893 2.003970543359
H 1.644276540457 -0.034737333893 2.761968343359
--
0 1
@N -3.921275959543 -0.000962433893 -1.516313456641
@C -4.613786359543 0.016907266107 -0.333599556641
@C -3.991841759543 0.021936966107 0.866386243359
@C -2.536239759543 0.007467266107 0.876724843359
@N -1.925751459543 -0.011057133893 -0.363842356641
@C -2.539692759543 -0.014945233893 -1.596183256641
@C -4.710716159543 0.041339466107 2.173916143359
@O -1.867576059543 0.011211466107 1.912135743359
@O -1.941781359543 -0.029185633893 -2.657325856641
@H -4.401820259543 -0.003605633893 -2.400439956641
@H -0.883928559543 -0.021614633893 -0.378374456641
@H -5.691025059543 0.026936866107 -0.422665856641
@H -4.444031259543 -0.830255133893 2.769617943359
@H -4.426808659543 0.918619966107 2.753078043359
@H -5.788500159543 0.050555166107 2.024780443359
No warranty of fitness for a particular purpose.
S22-7-monoB-CP for Q-Chem
0 1
--
0 1
@N 0.934912440457 -0.027977933893 -0.378839156641
@C 1.673860740457 -0.035774433893 0.742484043359
@C 3.074692440457 -0.009445833893 0.599508643359
@C 3.564507840457 0.019546766107 -0.705934756641
@N 2.853047940457 0.025805266107 -1.840907156641
@C 1.548972940457 0.001259066107 -1.580748456641
@N 4.088479340457 -0.005440733893 1.529031043359
@C 5.182889040457 0.025399266107 0.787270043359
@N 4.929384040457 0.041242566107 -0.556674956641
@N 1.071514640457 -0.076534433893 1.939191443359
@H 0.879340440457 0.005028166107 -2.431518456641
@H 6.188156040457 0.037556366107 1.173934843359
@H 5.603433740457 0.064877666107 -1.303628656641
@H 0.058588440457 -0.042374333893 2.003970543359
@H 1.644276540457 -0.034737333893 2.761968343359
--
0 1
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
No warranty of fitness for a particular purpose.
S22-7-dimer for Molpro
angstrom
geometry={
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C 1.673860740457 -0.035774433893 0.742484043359
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C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
}
SET,CHARGE=0
SET,SPIN=0
geometry={
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H 1.644276540457 -0.034737333893 2.761968343359
N -3.921275959543 -0.000962433893 -1.516313456641
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C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
}
SET,CHARGE=0
SET,SPIN=0
No warranty of fitness for a particular purpose.
S22-7-monoA-unCP for Molpro
angstrom
geometry={
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C -1.209055098394 -0.031639809037 0.668289722788
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N 1.205563501606 -0.001306109037 1.454836722788
C 2.299973201606 0.029533890963 0.713075722788
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N -1.811401198394 -0.072399809037 1.864997122788
H -2.003575398394 0.009162790963 -2.505712777212
H 3.305240201606 0.041690990963 1.099740522788
H 2.720517901606 0.069012290963 -1.377822977212
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H -1.238639298394 -0.030602709037 2.687774022788
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SET,CHARGE=0
SET,SPIN=0
geometry={
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C -1.209055098394 -0.031639809037 0.668289722788
C 0.191776601606 -0.005311209037 0.525314322788
C 0.681592001606 0.023681390963 -0.780129077212
N -0.029867898394 0.029939890963 -1.915101477212
C -1.333942898394 0.005393690963 -1.654942777212
N 1.205563501606 -0.001306109037 1.454836722788
C 2.299973201606 0.029533890963 0.713075722788
N 2.046468201606 0.045377190963 -0.630869277212
N -1.811401198394 -0.072399809037 1.864997122788
H -2.003575398394 0.009162790963 -2.505712777212
H 3.305240201606 0.041690990963 1.099740522788
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H -1.238639298394 -0.030602709037 2.687774022788
}
SET,CHARGE=0
SET,SPIN=0
No warranty of fitness for a particular purpose.
S22-7-monoB-unCP for Molpro
angstrom
geometry={
N -0.832243110344 -0.005392667973 -1.436814537395
C -1.524753510344 0.012477032027 -0.254100637395
C -0.902808910344 0.017506732027 0.945885162605
C 0.552793089656 0.003037032027 0.956223762605
N 1.163281389656 -0.015487367973 -0.284343437395
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C -1.621683310344 0.036909232027 2.253415062605
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H -1.337775810344 0.914189732027 2.832576962605
H -2.699467310344 0.046124932027 2.104279362605
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SET,CHARGE=0
SET,SPIN=0
geometry={
N -0.832243110344 -0.005392667973 -1.436814537395
C -1.524753510344 0.012477032027 -0.254100637395
C -0.902808910344 0.017506732027 0.945885162605
C 0.552793089656 0.003037032027 0.956223762605
N 1.163281389656 -0.015487367973 -0.284343437395
C 0.549340089656 -0.019375467973 -1.516684337395
C -1.621683310344 0.036909232027 2.253415062605
O 1.221456789656 0.006781232027 1.991634662605
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H -1.337775810344 0.914189732027 2.832576962605
H -2.699467310344 0.046124932027 2.104279362605
}
SET,CHARGE=0
SET,SPIN=0
No warranty of fitness for a particular purpose.
S22-7-monoA-CP for Molpro
angstrom
geometry={
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
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H 1.644276540457 -0.034737333893 2.761968343359
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
}
SET,CHARGE=0
SET,SPIN=0
dummy,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30
geometry={
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
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H 1.644276540457 -0.034737333893 2.761968343359
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
}
SET,CHARGE=0
SET,SPIN=0
dummy,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30
No warranty of fitness for a particular purpose.
S22-7-monoB-CP for Molpro
angstrom
geometry={
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
H 5.603433740457 0.064877666107 -1.303628656641
H 0.058588440457 -0.042374333893 2.003970543359
H 1.644276540457 -0.034737333893 2.761968343359
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
}
SET,CHARGE=0
SET,SPIN=0
dummy,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15
geometry={
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
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H 1.644276540457 -0.034737333893 2.761968343359
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
}
SET,CHARGE=0
SET,SPIN=0
dummy,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15
No warranty of fitness for a particular purpose.
S22-7-dimer for Cfour
auto-generated by qcdb from molecule
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
H 5.603433740457 0.064877666107 -1.303628656641
H 0.058588440457 -0.042374333893 2.003970543359
H 1.644276540457 -0.034737333893 2.761968343359
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
H 5.603433740457 0.064877666107 -1.303628656641
H 0.058588440457 -0.042374333893 2.003970543359
H 1.644276540457 -0.034737333893 2.761968343359
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-7-monoA-unCP for Cfour
auto-generated by qcdb from molecule
N -1.948003398394 -0.023843309037 -0.453033477212
C -1.209055098394 -0.031639809037 0.668289722788
C 0.191776601606 -0.005311209037 0.525314322788
C 0.681592001606 0.023681390963 -0.780129077212
N -0.029867898394 0.029939890963 -1.915101477212
C -1.333942898394 0.005393690963 -1.654942777212
N 1.205563501606 -0.001306109037 1.454836722788
C 2.299973201606 0.029533890963 0.713075722788
N 2.046468201606 0.045377190963 -0.630869277212
N -1.811401198394 -0.072399809037 1.864997122788
H -2.003575398394 0.009162790963 -2.505712777212
H 3.305240201606 0.041690990963 1.099740522788
H 2.720517901606 0.069012290963 -1.377822977212
H -2.824327398394 -0.038239709037 1.929776222788
H -1.238639298394 -0.030602709037 2.687774022788
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
N -1.948003398394 -0.023843309037 -0.453033477212
C -1.209055098394 -0.031639809037 0.668289722788
C 0.191776601606 -0.005311209037 0.525314322788
C 0.681592001606 0.023681390963 -0.780129077212
N -0.029867898394 0.029939890963 -1.915101477212
C -1.333942898394 0.005393690963 -1.654942777212
N 1.205563501606 -0.001306109037 1.454836722788
C 2.299973201606 0.029533890963 0.713075722788
N 2.046468201606 0.045377190963 -0.630869277212
N -1.811401198394 -0.072399809037 1.864997122788
H -2.003575398394 0.009162790963 -2.505712777212
H 3.305240201606 0.041690990963 1.099740522788
H 2.720517901606 0.069012290963 -1.377822977212
H -2.824327398394 -0.038239709037 1.929776222788
H -1.238639298394 -0.030602709037 2.687774022788
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-7-monoB-unCP for Cfour
auto-generated by qcdb from molecule
N -0.832243110344 -0.005392667973 -1.436814537395
C -1.524753510344 0.012477032027 -0.254100637395
C -0.902808910344 0.017506732027 0.945885162605
C 0.552793089656 0.003037032027 0.956223762605
N 1.163281389656 -0.015487367973 -0.284343437395
C 0.549340089656 -0.019375467973 -1.516684337395
C -1.621683310344 0.036909232027 2.253415062605
O 1.221456789656 0.006781232027 1.991634662605
O 1.147251489656 -0.033615867973 -2.577826937395
H -1.312787410344 -0.008035867973 -2.320941037395
H 2.205104289656 -0.026044867973 -0.298875537395
H -2.601992210344 0.022506632027 -0.343166937395
H -1.354998410344 -0.834685367973 2.849116862605
H -1.337775810344 0.914189732027 2.832576962605
H -2.699467310344 0.046124932027 2.104279362605
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
N -0.832243110344 -0.005392667973 -1.436814537395
C -1.524753510344 0.012477032027 -0.254100637395
C -0.902808910344 0.017506732027 0.945885162605
C 0.552793089656 0.003037032027 0.956223762605
N 1.163281389656 -0.015487367973 -0.284343437395
C 0.549340089656 -0.019375467973 -1.516684337395
C -1.621683310344 0.036909232027 2.253415062605
O 1.221456789656 0.006781232027 1.991634662605
O 1.147251489656 -0.033615867973 -2.577826937395
H -1.312787410344 -0.008035867973 -2.320941037395
H 2.205104289656 -0.026044867973 -0.298875537395
H -2.601992210344 0.022506632027 -0.343166937395
H -1.354998410344 -0.834685367973 2.849116862605
H -1.337775810344 0.914189732027 2.832576962605
H -2.699467310344 0.046124932027 2.104279362605
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-7-monoA-CP for Cfour
auto-generated by qcdb from molecule
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
H 5.603433740457 0.064877666107 -1.303628656641
H 0.058588440457 -0.042374333893 2.003970543359
H 1.644276540457 -0.034737333893 2.761968343359
GH -3.921275959543 -0.000962433893 -1.516313456641
GH -4.613786359543 0.016907266107 -0.333599556641
GH -3.991841759543 0.021936966107 0.866386243359
GH -2.536239759543 0.007467266107 0.876724843359
GH -1.925751459543 -0.011057133893 -0.363842356641
GH -2.539692759543 -0.014945233893 -1.596183256641
GH -4.710716159543 0.041339466107 2.173916143359
GH -1.867576059543 0.011211466107 1.912135743359
GH -1.941781359543 -0.029185633893 -2.657325856641
GH -4.401820259543 -0.003605633893 -2.400439956641
GH -0.883928559543 -0.021614633893 -0.378374456641
GH -5.691025059543 0.026936866107 -0.422665856641
GH -4.444031259543 -0.830255133893 2.769617943359
GH -4.426808659543 0.918619966107 2.753078043359
GH -5.788500159543 0.050555166107 2.024780443359
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
N 0.934912440457 -0.027977933893 -0.378839156641
C 1.673860740457 -0.035774433893 0.742484043359
C 3.074692440457 -0.009445833893 0.599508643359
C 3.564507840457 0.019546766107 -0.705934756641
N 2.853047940457 0.025805266107 -1.840907156641
C 1.548972940457 0.001259066107 -1.580748456641
N 4.088479340457 -0.005440733893 1.529031043359
C 5.182889040457 0.025399266107 0.787270043359
N 4.929384040457 0.041242566107 -0.556674956641
N 1.071514640457 -0.076534433893 1.939191443359
H 0.879340440457 0.005028166107 -2.431518456641
H 6.188156040457 0.037556366107 1.173934843359
H 5.603433740457 0.064877666107 -1.303628656641
H 0.058588440457 -0.042374333893 2.003970543359
H 1.644276540457 -0.034737333893 2.761968343359
GH -3.921275959543 -0.000962433893 -1.516313456641
GH -4.613786359543 0.016907266107 -0.333599556641
GH -3.991841759543 0.021936966107 0.866386243359
GH -2.536239759543 0.007467266107 0.876724843359
GH -1.925751459543 -0.011057133893 -0.363842356641
GH -2.539692759543 -0.014945233893 -1.596183256641
GH -4.710716159543 0.041339466107 2.173916143359
GH -1.867576059543 0.011211466107 1.912135743359
GH -1.941781359543 -0.029185633893 -2.657325856641
GH -4.401820259543 -0.003605633893 -2.400439956641
GH -0.883928559543 -0.021614633893 -0.378374456641
GH -5.691025059543 0.026936866107 -0.422665856641
GH -4.444031259543 -0.830255133893 2.769617943359
GH -4.426808659543 0.918619966107 2.753078043359
GH -5.788500159543 0.050555166107 2.024780443359
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-7-monoB-CP for Cfour
auto-generated by qcdb from molecule
GH 0.934912440457 -0.027977933893 -0.378839156641
GH 1.673860740457 -0.035774433893 0.742484043359
GH 3.074692440457 -0.009445833893 0.599508643359
GH 3.564507840457 0.019546766107 -0.705934756641
GH 2.853047940457 0.025805266107 -1.840907156641
GH 1.548972940457 0.001259066107 -1.580748456641
GH 4.088479340457 -0.005440733893 1.529031043359
GH 5.182889040457 0.025399266107 0.787270043359
GH 4.929384040457 0.041242566107 -0.556674956641
GH 1.071514640457 -0.076534433893 1.939191443359
GH 0.879340440457 0.005028166107 -2.431518456641
GH 6.188156040457 0.037556366107 1.173934843359
GH 5.603433740457 0.064877666107 -1.303628656641
GH 0.058588440457 -0.042374333893 2.003970543359
GH 1.644276540457 -0.034737333893 2.761968343359
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
GH 0.934912440457 -0.027977933893 -0.378839156641
GH 1.673860740457 -0.035774433893 0.742484043359
GH 3.074692440457 -0.009445833893 0.599508643359
GH 3.564507840457 0.019546766107 -0.705934756641
GH 2.853047940457 0.025805266107 -1.840907156641
GH 1.548972940457 0.001259066107 -1.580748456641
GH 4.088479340457 -0.005440733893 1.529031043359
GH 5.182889040457 0.025399266107 0.787270043359
GH 4.929384040457 0.041242566107 -0.556674956641
GH 1.071514640457 -0.076534433893 1.939191443359
GH 0.879340440457 0.005028166107 -2.431518456641
GH 6.188156040457 0.037556366107 1.173934843359
GH 5.603433740457 0.064877666107 -1.303628656641
GH 0.058588440457 -0.042374333893 2.003970543359
GH 1.644276540457 -0.034737333893 2.761968343359
N -3.921275959543 -0.000962433893 -1.516313456641
C -4.613786359543 0.016907266107 -0.333599556641
C -3.991841759543 0.021936966107 0.866386243359
C -2.536239759543 0.007467266107 0.876724843359
N -1.925751459543 -0.011057133893 -0.363842356641
C -2.539692759543 -0.014945233893 -1.596183256641
C -4.710716159543 0.041339466107 2.173916143359
O -1.867576059543 0.011211466107 1.912135743359
O -1.941781359543 -0.029185633893 -2.657325856641
H -4.401820259543 -0.003605633893 -2.400439956641
H -0.883928559543 -0.021614633893 -0.378374456641
H -5.691025059543 0.026936866107 -0.422665856641
H -4.444031259543 -0.830255133893 2.769617943359
H -4.426808659543 0.918619966107 2.753078043359
H -5.788500159543 0.050555166107 2.024780443359
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-7-dimer for NumPy
array([[ 7.00000000e+00, 9.34912440e-01, -2.79779339e-02,
-3.78839157e-01],
[ 6.00000000e+00, 1.67386074e+00, -3.57744339e-02,
7.42484043e-01],
[ 6.00000000e+00, 3.07469244e+00, -9.44583389e-03,
5.99508643e-01],
[ 6.00000000e+00, 3.56450784e+00, 1.95467661e-02,
-7.05934757e-01],
[ 7.00000000e+00, 2.85304794e+00, 2.58052661e-02,
-1.84090716e+00],
[ 6.00000000e+00, 1.54897294e+00, 1.25906611e-03,
-1.58074846e+00],
[ 7.00000000e+00, 4.08847934e+00, -5.44073389e-03,
1.52903104e+00],
[ 6.00000000e+00, 5.18288904e+00, 2.53992661e-02,
7.87270043e-01],
[ 7.00000000e+00, 4.92938404e+00, 4.12425661e-02,
-5.56674957e-01],
[ 7.00000000e+00, 1.07151464e+00, -7.65344339e-02,
1.93919144e+00],
[ 1.00000000e+00, 8.79340440e-01, 5.02816611e-03,
-2.43151846e+00],
[ 1.00000000e+00, 6.18815604e+00, 3.75563661e-02,
1.17393484e+00],
[ 1.00000000e+00, 5.60343374e+00, 6.48776661e-02,
-1.30362866e+00],
[ 1.00000000e+00, 5.85884405e-02, -4.23743339e-02,
2.00397054e+00],
[ 1.00000000e+00, 1.64427654e+00, -3.47373339e-02,
2.76196834e+00],
[ 7.00000000e+00, -3.92127596e+00, -9.62433893e-04,
-1.51631346e+00],
[ 6.00000000e+00, -4.61378636e+00, 1.69072661e-02,
-3.33599557e-01],
[ 6.00000000e+00, -3.99184176e+00, 2.19369661e-02,
8.66386243e-01],
[ 6.00000000e+00, -2.53623976e+00, 7.46726611e-03,
8.76724843e-01],
[ 7.00000000e+00, -1.92575146e+00, -1.10571339e-02,
-3.63842357e-01],
[ 6.00000000e+00, -2.53969276e+00, -1.49452339e-02,
-1.59618326e+00],
[ 6.00000000e+00, -4.71071616e+00, 4.13394661e-02,
2.17391614e+00],
[ 8.00000000e+00, -1.86757606e+00, 1.12114661e-02,
1.91213574e+00],
[ 8.00000000e+00, -1.94178136e+00, -2.91856339e-02,
-2.65732586e+00],
[ 1.00000000e+00, -4.40182026e+00, -3.60563389e-03,
-2.40043996e+00],
[ 1.00000000e+00, -8.83928560e-01, -2.16146339e-02,
-3.78374457e-01],
[ 1.00000000e+00, -5.69102506e+00, 2.69368661e-02,
-4.22665857e-01],
[ 1.00000000e+00, -4.44403126e+00, -8.30255134e-01,
2.76961794e+00],
[ 1.00000000e+00, -4.42680866e+00, 9.18619966e-01,
2.75307804e+00],
[ 1.00000000e+00, -5.78850016e+00, 5.05551661e-02,
2.02478044e+00]])
-3.78839157e-01],
[ 6.00000000e+00, 1.67386074e+00, -3.57744339e-02,
7.42484043e-01],
[ 6.00000000e+00, 3.07469244e+00, -9.44583389e-03,
5.99508643e-01],
[ 6.00000000e+00, 3.56450784e+00, 1.95467661e-02,
-7.05934757e-01],
[ 7.00000000e+00, 2.85304794e+00, 2.58052661e-02,
-1.84090716e+00],
[ 6.00000000e+00, 1.54897294e+00, 1.25906611e-03,
-1.58074846e+00],
[ 7.00000000e+00, 4.08847934e+00, -5.44073389e-03,
1.52903104e+00],
[ 6.00000000e+00, 5.18288904e+00, 2.53992661e-02,
7.87270043e-01],
[ 7.00000000e+00, 4.92938404e+00, 4.12425661e-02,
-5.56674957e-01],
[ 7.00000000e+00, 1.07151464e+00, -7.65344339e-02,
1.93919144e+00],
[ 1.00000000e+00, 8.79340440e-01, 5.02816611e-03,
-2.43151846e+00],
[ 1.00000000e+00, 6.18815604e+00, 3.75563661e-02,
1.17393484e+00],
[ 1.00000000e+00, 5.60343374e+00, 6.48776661e-02,
-1.30362866e+00],
[ 1.00000000e+00, 5.85884405e-02, -4.23743339e-02,
2.00397054e+00],
[ 1.00000000e+00, 1.64427654e+00, -3.47373339e-02,
2.76196834e+00],
[ 7.00000000e+00, -3.92127596e+00, -9.62433893e-04,
-1.51631346e+00],
[ 6.00000000e+00, -4.61378636e+00, 1.69072661e-02,
-3.33599557e-01],
[ 6.00000000e+00, -3.99184176e+00, 2.19369661e-02,
8.66386243e-01],
[ 6.00000000e+00, -2.53623976e+00, 7.46726611e-03,
8.76724843e-01],
[ 7.00000000e+00, -1.92575146e+00, -1.10571339e-02,
-3.63842357e-01],
[ 6.00000000e+00, -2.53969276e+00, -1.49452339e-02,
-1.59618326e+00],
[ 6.00000000e+00, -4.71071616e+00, 4.13394661e-02,
2.17391614e+00],
[ 8.00000000e+00, -1.86757606e+00, 1.12114661e-02,
1.91213574e+00],
[ 8.00000000e+00, -1.94178136e+00, -2.91856339e-02,
-2.65732586e+00],
[ 1.00000000e+00, -4.40182026e+00, -3.60563389e-03,
-2.40043996e+00],
[ 1.00000000e+00, -8.83928560e-01, -2.16146339e-02,
-3.78374457e-01],
[ 1.00000000e+00, -5.69102506e+00, 2.69368661e-02,
-4.22665857e-01],
[ 1.00000000e+00, -4.44403126e+00, -8.30255134e-01,
2.76961794e+00],
[ 1.00000000e+00, -4.42680866e+00, 9.18619966e-01,
2.75307804e+00],
[ 1.00000000e+00, -5.78850016e+00, 5.05551661e-02,
2.02478044e+00]])
No warranty of fitness for a particular purpose.
S22-7-monoA-unCP for NumPy
array([[ 7.00000000e+00, -1.94800340e+00, -2.38433090e-02,
-4.53033477e-01],
[ 6.00000000e+00, -1.20905510e+00, -3.16398090e-02,
6.68289723e-01],
[ 6.00000000e+00, 1.91776602e-01, -5.31120904e-03,
5.25314323e-01],
[ 6.00000000e+00, 6.81592002e-01, 2.36813910e-02,
-7.80129077e-01],
[ 7.00000000e+00, -2.98678984e-02, 2.99398910e-02,
-1.91510148e+00],
[ 6.00000000e+00, -1.33394290e+00, 5.39369096e-03,
-1.65494278e+00],
[ 7.00000000e+00, 1.20556350e+00, -1.30610904e-03,
1.45483672e+00],
[ 6.00000000e+00, 2.29997320e+00, 2.95338910e-02,
7.13075723e-01],
[ 7.00000000e+00, 2.04646820e+00, 4.53771910e-02,
-6.30869277e-01],
[ 7.00000000e+00, -1.81140120e+00, -7.23998090e-02,
1.86499712e+00],
[ 1.00000000e+00, -2.00357540e+00, 9.16279096e-03,
-2.50571278e+00],
[ 1.00000000e+00, 3.30524020e+00, 4.16909910e-02,
1.09974052e+00],
[ 1.00000000e+00, 2.72051790e+00, 6.90122910e-02,
-1.37782298e+00],
[ 1.00000000e+00, -2.82432740e+00, -3.82397090e-02,
1.92977622e+00],
[ 1.00000000e+00, -1.23863930e+00, -3.06027090e-02,
2.68777402e+00]])
-4.53033477e-01],
[ 6.00000000e+00, -1.20905510e+00, -3.16398090e-02,
6.68289723e-01],
[ 6.00000000e+00, 1.91776602e-01, -5.31120904e-03,
5.25314323e-01],
[ 6.00000000e+00, 6.81592002e-01, 2.36813910e-02,
-7.80129077e-01],
[ 7.00000000e+00, -2.98678984e-02, 2.99398910e-02,
-1.91510148e+00],
[ 6.00000000e+00, -1.33394290e+00, 5.39369096e-03,
-1.65494278e+00],
[ 7.00000000e+00, 1.20556350e+00, -1.30610904e-03,
1.45483672e+00],
[ 6.00000000e+00, 2.29997320e+00, 2.95338910e-02,
7.13075723e-01],
[ 7.00000000e+00, 2.04646820e+00, 4.53771910e-02,
-6.30869277e-01],
[ 7.00000000e+00, -1.81140120e+00, -7.23998090e-02,
1.86499712e+00],
[ 1.00000000e+00, -2.00357540e+00, 9.16279096e-03,
-2.50571278e+00],
[ 1.00000000e+00, 3.30524020e+00, 4.16909910e-02,
1.09974052e+00],
[ 1.00000000e+00, 2.72051790e+00, 6.90122910e-02,
-1.37782298e+00],
[ 1.00000000e+00, -2.82432740e+00, -3.82397090e-02,
1.92977622e+00],
[ 1.00000000e+00, -1.23863930e+00, -3.06027090e-02,
2.68777402e+00]])
No warranty of fitness for a particular purpose.
S22-7-monoB-unCP for NumPy
array([[ 7.00000000e+00, -8.32243110e-01, -5.39266797e-03,
-1.43681454e+00],
[ 6.00000000e+00, -1.52475351e+00, 1.24770320e-02,
-2.54100637e-01],
[ 6.00000000e+00, -9.02808910e-01, 1.75067320e-02,
9.45885163e-01],
[ 6.00000000e+00, 5.52793090e-01, 3.03703203e-03,
9.56223763e-01],
[ 7.00000000e+00, 1.16328139e+00, -1.54873680e-02,
-2.84343437e-01],
[ 6.00000000e+00, 5.49340090e-01, -1.93754680e-02,
-1.51668434e+00],
[ 6.00000000e+00, -1.62168331e+00, 3.69092320e-02,
2.25341506e+00],
[ 8.00000000e+00, 1.22145679e+00, 6.78123203e-03,
1.99163466e+00],
[ 8.00000000e+00, 1.14725149e+00, -3.36158680e-02,
-2.57782694e+00],
[ 1.00000000e+00, -1.31278741e+00, -8.03586797e-03,
-2.32094104e+00],
[ 1.00000000e+00, 2.20510429e+00, -2.60448680e-02,
-2.98875537e-01],
[ 1.00000000e+00, -2.60199221e+00, 2.25066320e-02,
-3.43166937e-01],
[ 1.00000000e+00, -1.35499841e+00, -8.34685368e-01,
2.84911686e+00],
[ 1.00000000e+00, -1.33777581e+00, 9.14189732e-01,
2.83257696e+00],
[ 1.00000000e+00, -2.69946731e+00, 4.61249320e-02,
2.10427936e+00]])
-1.43681454e+00],
[ 6.00000000e+00, -1.52475351e+00, 1.24770320e-02,
-2.54100637e-01],
[ 6.00000000e+00, -9.02808910e-01, 1.75067320e-02,
9.45885163e-01],
[ 6.00000000e+00, 5.52793090e-01, 3.03703203e-03,
9.56223763e-01],
[ 7.00000000e+00, 1.16328139e+00, -1.54873680e-02,
-2.84343437e-01],
[ 6.00000000e+00, 5.49340090e-01, -1.93754680e-02,
-1.51668434e+00],
[ 6.00000000e+00, -1.62168331e+00, 3.69092320e-02,
2.25341506e+00],
[ 8.00000000e+00, 1.22145679e+00, 6.78123203e-03,
1.99163466e+00],
[ 8.00000000e+00, 1.14725149e+00, -3.36158680e-02,
-2.57782694e+00],
[ 1.00000000e+00, -1.31278741e+00, -8.03586797e-03,
-2.32094104e+00],
[ 1.00000000e+00, 2.20510429e+00, -2.60448680e-02,
-2.98875537e-01],
[ 1.00000000e+00, -2.60199221e+00, 2.25066320e-02,
-3.43166937e-01],
[ 1.00000000e+00, -1.35499841e+00, -8.34685368e-01,
2.84911686e+00],
[ 1.00000000e+00, -1.33777581e+00, 9.14189732e-01,
2.83257696e+00],
[ 1.00000000e+00, -2.69946731e+00, 4.61249320e-02,
2.10427936e+00]])
No warranty of fitness for a particular purpose.
S22-7-monoA-CP for NumPy
array([[ 7.00000000e+00, 9.34912440e-01, -2.79779339e-02,
-3.78839157e-01],
[ 6.00000000e+00, 1.67386074e+00, -3.57744339e-02,
7.42484043e-01],
[ 6.00000000e+00, 3.07469244e+00, -9.44583389e-03,
5.99508643e-01],
[ 6.00000000e+00, 3.56450784e+00, 1.95467661e-02,
-7.05934757e-01],
[ 7.00000000e+00, 2.85304794e+00, 2.58052661e-02,
-1.84090716e+00],
[ 6.00000000e+00, 1.54897294e+00, 1.25906611e-03,
-1.58074846e+00],
[ 7.00000000e+00, 4.08847934e+00, -5.44073389e-03,
1.52903104e+00],
[ 6.00000000e+00, 5.18288904e+00, 2.53992661e-02,
7.87270043e-01],
[ 7.00000000e+00, 4.92938404e+00, 4.12425661e-02,
-5.56674957e-01],
[ 7.00000000e+00, 1.07151464e+00, -7.65344339e-02,
1.93919144e+00],
[ 1.00000000e+00, 8.79340440e-01, 5.02816611e-03,
-2.43151846e+00],
[ 1.00000000e+00, 6.18815604e+00, 3.75563661e-02,
1.17393484e+00],
[ 1.00000000e+00, 5.60343374e+00, 6.48776661e-02,
-1.30362866e+00],
[ 1.00000000e+00, 5.85884405e-02, -4.23743339e-02,
2.00397054e+00],
[ 1.00000000e+00, 1.64427654e+00, -3.47373339e-02,
2.76196834e+00],
[ 0.00000000e+00, -3.92127596e+00, -9.62433893e-04,
-1.51631346e+00],
[ 0.00000000e+00, -4.61378636e+00, 1.69072661e-02,
-3.33599557e-01],
[ 0.00000000e+00, -3.99184176e+00, 2.19369661e-02,
8.66386243e-01],
[ 0.00000000e+00, -2.53623976e+00, 7.46726611e-03,
8.76724843e-01],
[ 0.00000000e+00, -1.92575146e+00, -1.10571339e-02,
-3.63842357e-01],
[ 0.00000000e+00, -2.53969276e+00, -1.49452339e-02,
-1.59618326e+00],
[ 0.00000000e+00, -4.71071616e+00, 4.13394661e-02,
2.17391614e+00],
[ 0.00000000e+00, -1.86757606e+00, 1.12114661e-02,
1.91213574e+00],
[ 0.00000000e+00, -1.94178136e+00, -2.91856339e-02,
-2.65732586e+00],
[ 0.00000000e+00, -4.40182026e+00, -3.60563389e-03,
-2.40043996e+00],
[ 0.00000000e+00, -8.83928560e-01, -2.16146339e-02,
-3.78374457e-01],
[ 0.00000000e+00, -5.69102506e+00, 2.69368661e-02,
-4.22665857e-01],
[ 0.00000000e+00, -4.44403126e+00, -8.30255134e-01,
2.76961794e+00],
[ 0.00000000e+00, -4.42680866e+00, 9.18619966e-01,
2.75307804e+00],
[ 0.00000000e+00, -5.78850016e+00, 5.05551661e-02,
2.02478044e+00]])
-3.78839157e-01],
[ 6.00000000e+00, 1.67386074e+00, -3.57744339e-02,
7.42484043e-01],
[ 6.00000000e+00, 3.07469244e+00, -9.44583389e-03,
5.99508643e-01],
[ 6.00000000e+00, 3.56450784e+00, 1.95467661e-02,
-7.05934757e-01],
[ 7.00000000e+00, 2.85304794e+00, 2.58052661e-02,
-1.84090716e+00],
[ 6.00000000e+00, 1.54897294e+00, 1.25906611e-03,
-1.58074846e+00],
[ 7.00000000e+00, 4.08847934e+00, -5.44073389e-03,
1.52903104e+00],
[ 6.00000000e+00, 5.18288904e+00, 2.53992661e-02,
7.87270043e-01],
[ 7.00000000e+00, 4.92938404e+00, 4.12425661e-02,
-5.56674957e-01],
[ 7.00000000e+00, 1.07151464e+00, -7.65344339e-02,
1.93919144e+00],
[ 1.00000000e+00, 8.79340440e-01, 5.02816611e-03,
-2.43151846e+00],
[ 1.00000000e+00, 6.18815604e+00, 3.75563661e-02,
1.17393484e+00],
[ 1.00000000e+00, 5.60343374e+00, 6.48776661e-02,
-1.30362866e+00],
[ 1.00000000e+00, 5.85884405e-02, -4.23743339e-02,
2.00397054e+00],
[ 1.00000000e+00, 1.64427654e+00, -3.47373339e-02,
2.76196834e+00],
[ 0.00000000e+00, -3.92127596e+00, -9.62433893e-04,
-1.51631346e+00],
[ 0.00000000e+00, -4.61378636e+00, 1.69072661e-02,
-3.33599557e-01],
[ 0.00000000e+00, -3.99184176e+00, 2.19369661e-02,
8.66386243e-01],
[ 0.00000000e+00, -2.53623976e+00, 7.46726611e-03,
8.76724843e-01],
[ 0.00000000e+00, -1.92575146e+00, -1.10571339e-02,
-3.63842357e-01],
[ 0.00000000e+00, -2.53969276e+00, -1.49452339e-02,
-1.59618326e+00],
[ 0.00000000e+00, -4.71071616e+00, 4.13394661e-02,
2.17391614e+00],
[ 0.00000000e+00, -1.86757606e+00, 1.12114661e-02,
1.91213574e+00],
[ 0.00000000e+00, -1.94178136e+00, -2.91856339e-02,
-2.65732586e+00],
[ 0.00000000e+00, -4.40182026e+00, -3.60563389e-03,
-2.40043996e+00],
[ 0.00000000e+00, -8.83928560e-01, -2.16146339e-02,
-3.78374457e-01],
[ 0.00000000e+00, -5.69102506e+00, 2.69368661e-02,
-4.22665857e-01],
[ 0.00000000e+00, -4.44403126e+00, -8.30255134e-01,
2.76961794e+00],
[ 0.00000000e+00, -4.42680866e+00, 9.18619966e-01,
2.75307804e+00],
[ 0.00000000e+00, -5.78850016e+00, 5.05551661e-02,
2.02478044e+00]])
No warranty of fitness for a particular purpose.
S22-7-monoB-CP for NumPy
array([[ 0.00000000e+00, 9.34912440e-01, -2.79779339e-02,
-3.78839157e-01],
[ 0.00000000e+00, 1.67386074e+00, -3.57744339e-02,
7.42484043e-01],
[ 0.00000000e+00, 3.07469244e+00, -9.44583389e-03,
5.99508643e-01],
[ 0.00000000e+00, 3.56450784e+00, 1.95467661e-02,
-7.05934757e-01],
[ 0.00000000e+00, 2.85304794e+00, 2.58052661e-02,
-1.84090716e+00],
[ 0.00000000e+00, 1.54897294e+00, 1.25906611e-03,
-1.58074846e+00],
[ 0.00000000e+00, 4.08847934e+00, -5.44073389e-03,
1.52903104e+00],
[ 0.00000000e+00, 5.18288904e+00, 2.53992661e-02,
7.87270043e-01],
[ 0.00000000e+00, 4.92938404e+00, 4.12425661e-02,
-5.56674957e-01],
[ 0.00000000e+00, 1.07151464e+00, -7.65344339e-02,
1.93919144e+00],
[ 0.00000000e+00, 8.79340440e-01, 5.02816611e-03,
-2.43151846e+00],
[ 0.00000000e+00, 6.18815604e+00, 3.75563661e-02,
1.17393484e+00],
[ 0.00000000e+00, 5.60343374e+00, 6.48776661e-02,
-1.30362866e+00],
[ 0.00000000e+00, 5.85884405e-02, -4.23743339e-02,
2.00397054e+00],
[ 0.00000000e+00, 1.64427654e+00, -3.47373339e-02,
2.76196834e+00],
[ 7.00000000e+00, -3.92127596e+00, -9.62433893e-04,
-1.51631346e+00],
[ 6.00000000e+00, -4.61378636e+00, 1.69072661e-02,
-3.33599557e-01],
[ 6.00000000e+00, -3.99184176e+00, 2.19369661e-02,
8.66386243e-01],
[ 6.00000000e+00, -2.53623976e+00, 7.46726611e-03,
8.76724843e-01],
[ 7.00000000e+00, -1.92575146e+00, -1.10571339e-02,
-3.63842357e-01],
[ 6.00000000e+00, -2.53969276e+00, -1.49452339e-02,
-1.59618326e+00],
[ 6.00000000e+00, -4.71071616e+00, 4.13394661e-02,
2.17391614e+00],
[ 8.00000000e+00, -1.86757606e+00, 1.12114661e-02,
1.91213574e+00],
[ 8.00000000e+00, -1.94178136e+00, -2.91856339e-02,
-2.65732586e+00],
[ 1.00000000e+00, -4.40182026e+00, -3.60563389e-03,
-2.40043996e+00],
[ 1.00000000e+00, -8.83928560e-01, -2.16146339e-02,
-3.78374457e-01],
[ 1.00000000e+00, -5.69102506e+00, 2.69368661e-02,
-4.22665857e-01],
[ 1.00000000e+00, -4.44403126e+00, -8.30255134e-01,
2.76961794e+00],
[ 1.00000000e+00, -4.42680866e+00, 9.18619966e-01,
2.75307804e+00],
[ 1.00000000e+00, -5.78850016e+00, 5.05551661e-02,
2.02478044e+00]])
-3.78839157e-01],
[ 0.00000000e+00, 1.67386074e+00, -3.57744339e-02,
7.42484043e-01],
[ 0.00000000e+00, 3.07469244e+00, -9.44583389e-03,
5.99508643e-01],
[ 0.00000000e+00, 3.56450784e+00, 1.95467661e-02,
-7.05934757e-01],
[ 0.00000000e+00, 2.85304794e+00, 2.58052661e-02,
-1.84090716e+00],
[ 0.00000000e+00, 1.54897294e+00, 1.25906611e-03,
-1.58074846e+00],
[ 0.00000000e+00, 4.08847934e+00, -5.44073389e-03,
1.52903104e+00],
[ 0.00000000e+00, 5.18288904e+00, 2.53992661e-02,
7.87270043e-01],
[ 0.00000000e+00, 4.92938404e+00, 4.12425661e-02,
-5.56674957e-01],
[ 0.00000000e+00, 1.07151464e+00, -7.65344339e-02,
1.93919144e+00],
[ 0.00000000e+00, 8.79340440e-01, 5.02816611e-03,
-2.43151846e+00],
[ 0.00000000e+00, 6.18815604e+00, 3.75563661e-02,
1.17393484e+00],
[ 0.00000000e+00, 5.60343374e+00, 6.48776661e-02,
-1.30362866e+00],
[ 0.00000000e+00, 5.85884405e-02, -4.23743339e-02,
2.00397054e+00],
[ 0.00000000e+00, 1.64427654e+00, -3.47373339e-02,
2.76196834e+00],
[ 7.00000000e+00, -3.92127596e+00, -9.62433893e-04,
-1.51631346e+00],
[ 6.00000000e+00, -4.61378636e+00, 1.69072661e-02,
-3.33599557e-01],
[ 6.00000000e+00, -3.99184176e+00, 2.19369661e-02,
8.66386243e-01],
[ 6.00000000e+00, -2.53623976e+00, 7.46726611e-03,
8.76724843e-01],
[ 7.00000000e+00, -1.92575146e+00, -1.10571339e-02,
-3.63842357e-01],
[ 6.00000000e+00, -2.53969276e+00, -1.49452339e-02,
-1.59618326e+00],
[ 6.00000000e+00, -4.71071616e+00, 4.13394661e-02,
2.17391614e+00],
[ 8.00000000e+00, -1.86757606e+00, 1.12114661e-02,
1.91213574e+00],
[ 8.00000000e+00, -1.94178136e+00, -2.91856339e-02,
-2.65732586e+00],
[ 1.00000000e+00, -4.40182026e+00, -3.60563389e-03,
-2.40043996e+00],
[ 1.00000000e+00, -8.83928560e-01, -2.16146339e-02,
-3.78374457e-01],
[ 1.00000000e+00, -5.69102506e+00, 2.69368661e-02,
-4.22665857e-01],
[ 1.00000000e+00, -4.44403126e+00, -8.30255134e-01,
2.76961794e+00],
[ 1.00000000e+00, -4.42680866e+00, 9.18619966e-01,
2.75307804e+00],
[ 1.00000000e+00, -5.78850016e+00, 5.05551661e-02,
2.02478044e+00]])
No warranty of fitness for a particular purpose.
SAPT Decomposition
SAPT data published and tabulated here use alpha=1 for exchange scaling, while the values immediately below use the newer standard alpha=0.
Physical Components
SAPT Benchmark
| SAPT2+3(CCD) / aug-cc-pVTZ | |
|---|---|
| kcal/mol | |
| Electrostatics | -26.5752 |
| Exchange | 31.7732 |
| Induction | -11.8958 |
| Dispersion | -10.8311 |
| Total | -17.5289 |
Model Chemistry Error Distribution
Instructions
Each model chemistry for which computational results are available for this reaction is plotted below as error in kcal/mol with respect to the benchmark value. Overbound are negative values on the left, and underbound are positive values on the right. Run the mouse over the graph to identify individual points.
