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
| S22-6 | |||
|---|---|---|---|
| Index | 6 | ||
| Description | HB-6 2-Pyridone-2-Aminopyridine Complex, C1 | ||
| Class | default, hb, neutral | ||
| Reagent | S22-6-dimer | S22-6-monoA-unCP | S22-6-monoB-unCP |
 |
 |
 |
|
| Stoichiometry | 1 | -1 | -1 |
| Natom | 25 | 12 | 13 |
| Charge | 0 | 0 | 0 |
| Multiplicity | 1 | 1 | 1 |
Interactive Molecule
Format Geometry
S22-6-dimer for Psi4
molecule mol {
units Angstrom
0 1
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
--
0 1
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
}
units Angstrom
0 1
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
--
0 1
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
}
No warranty of fitness for a particular purpose.
S22-6-monoA-unCP for Psi4
molecule mol {
units Angstrom
0 1
O 1.156713837811 -1.892061753157 -0.333325175668
N 1.090080137811 0.357957846843 0.053211024332
C -1.631404662189 0.363441946843 0.070076924332
C -0.928924662189 1.572086146843 0.284056124332
C 0.436384937811 1.524479846843 0.267819224332
C 0.476951837811 -0.869974153157 -0.155960475668
C -0.961268062189 -0.811419953157 -0.141777575668
H -2.713469362189 0.364517846843 0.075122824332
H -1.437698262189 2.506531046843 0.455422324332
H 1.061415537811 2.392184646843 0.422482724332
H -1.485787462189 -1.741070153157 -0.303945975668
H 2.127808537811 0.354987746843 0.041334724332
}
units Angstrom
0 1
O 1.156713837811 -1.892061753157 -0.333325175668
N 1.090080137811 0.357957846843 0.053211024332
C -1.631404662189 0.363441946843 0.070076924332
C -0.928924662189 1.572086146843 0.284056124332
C 0.436384937811 1.524479846843 0.267819224332
C 0.476951837811 -0.869974153157 -0.155960475668
C -0.961268062189 -0.811419953157 -0.141777575668
H -2.713469362189 0.364517846843 0.075122824332
H -1.437698262189 2.506531046843 0.455422324332
H 1.061415537811 2.392184646843 0.422482724332
H -1.485787462189 -1.741070153157 -0.303945975668
H 2.127808537811 0.354987746843 0.041334724332
}
No warranty of fitness for a particular purpose.
S22-6-monoB-unCP for Psi4
molecule mol {
units Angstrom
0 1
N -1.148295461660 0.370562844467 -0.050292363649
C -0.465637061660 -0.773752455533 0.133768336351
C 0.942701538340 -0.795017055533 0.120161136351
C 1.637532638340 0.380170844467 -0.086934463649
C 0.928913738340 1.568093944467 -0.279317863649
C -0.453043261660 1.501924944467 -0.251878963649
H 1.464863538340 -1.729543055533 0.273346736351
H 2.718885538340 0.373193444467 -0.100676463649
H 1.430035238340 2.509023844467 -0.447346763649
H -1.047069261660 2.395976244467 -0.401398063649
N -1.192744761660 -1.901711255533 0.385473336351
H -0.711585661660 -2.774684755533 0.259696936351
H -2.172150361660 -1.901401655533 0.095744436351
}
units Angstrom
0 1
N -1.148295461660 0.370562844467 -0.050292363649
C -0.465637061660 -0.773752455533 0.133768336351
C 0.942701538340 -0.795017055533 0.120161136351
C 1.637532638340 0.380170844467 -0.086934463649
C 0.928913738340 1.568093944467 -0.279317863649
C -0.453043261660 1.501924944467 -0.251878963649
H 1.464863538340 -1.729543055533 0.273346736351
H 2.718885538340 0.373193444467 -0.100676463649
H 1.430035238340 2.509023844467 -0.447346763649
H -1.047069261660 2.395976244467 -0.401398063649
N -1.192744761660 -1.901711255533 0.385473336351
H -0.711585661660 -2.774684755533 0.259696936351
H -2.172150361660 -1.901401655533 0.095744436351
}
No warranty of fitness for a particular purpose.
S22-6-monoA-CP for Psi4
molecule mol {
units Angstrom
0 1
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
--
0 1
Gh(N) 1.432762794409 0.364120744861 -0.015953346330
Gh(C) 2.115421194409 -0.780194555139 0.168107353670
Gh(C) 3.523759794409 -0.801459155139 0.154500153670
Gh(C) 4.218590894409 0.373728744861 -0.052595446330
Gh(C) 3.509971994409 1.561651844861 -0.244978846330
Gh(C) 2.128014994409 1.495482844861 -0.217539946330
Gh(H) 4.045921794409 -1.735985155139 0.307685753670
Gh(H) 5.299943794409 0.366751344861 -0.066337446330
Gh(H) 4.011093494409 2.502581744861 -0.413007746330
Gh(H) 1.533988994409 2.389534144861 -0.367059046330
Gh(N) 1.388313494409 -1.908153355139 0.419812353670
Gh(H) 1.869472594409 -2.781126855139 0.294035953670
Gh(H) 0.408907894409 -1.907843755139 0.130083453670
}
units Angstrom
0 1
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
--
0 1
Gh(N) 1.432762794409 0.364120744861 -0.015953346330
Gh(C) 2.115421194409 -0.780194555139 0.168107353670
Gh(C) 3.523759794409 -0.801459155139 0.154500153670
Gh(C) 4.218590894409 0.373728744861 -0.052595446330
Gh(C) 3.509971994409 1.561651844861 -0.244978846330
Gh(C) 2.128014994409 1.495482844861 -0.217539946330
Gh(H) 4.045921794409 -1.735985155139 0.307685753670
Gh(H) 5.299943794409 0.366751344861 -0.066337446330
Gh(H) 4.011093494409 2.502581744861 -0.413007746330
Gh(H) 1.533988994409 2.389534144861 -0.367059046330
Gh(N) 1.388313494409 -1.908153355139 0.419812353670
Gh(H) 1.869472594409 -2.781126855139 0.294035953670
Gh(H) 0.408907894409 -1.907843755139 0.130083453670
}
No warranty of fitness for a particular purpose.
S22-6-monoB-CP for Psi4
molecule mol {
units Angstrom
0 1
Gh(O) -1.397620105591 -1.885686355139 -0.367308646330
Gh(N) -1.464253805591 0.364333244861 0.019227553670
Gh(C) -4.185738605591 0.369817344861 0.036093453670
Gh(C) -3.483258605591 1.578461544861 0.250072653670
Gh(C) -2.117949005591 1.530855244861 0.233835753670
Gh(C) -2.077382105591 -0.863598755139 -0.189943946330
Gh(C) -3.515602005591 -0.805044555139 -0.175761046330
Gh(H) -5.267803305591 0.370893244861 0.041139353670
Gh(H) -3.992032205591 2.512906444861 0.421438853670
Gh(H) -1.492918405591 2.398560044861 0.388499253670
Gh(H) -4.040121405591 -1.734694755139 -0.337929446330
Gh(H) -0.426525405591 0.361363144861 0.007351253670
--
0 1
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
}
units Angstrom
0 1
Gh(O) -1.397620105591 -1.885686355139 -0.367308646330
Gh(N) -1.464253805591 0.364333244861 0.019227553670
Gh(C) -4.185738605591 0.369817344861 0.036093453670
Gh(C) -3.483258605591 1.578461544861 0.250072653670
Gh(C) -2.117949005591 1.530855244861 0.233835753670
Gh(C) -2.077382105591 -0.863598755139 -0.189943946330
Gh(C) -3.515602005591 -0.805044555139 -0.175761046330
Gh(H) -5.267803305591 0.370893244861 0.041139353670
Gh(H) -3.992032205591 2.512906444861 0.421438853670
Gh(H) -1.492918405591 2.398560044861 0.388499253670
Gh(H) -4.040121405591 -1.734694755139 -0.337929446330
Gh(H) -0.426525405591 0.361363144861 0.007351253670
--
0 1
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
}
No warranty of fitness for a particular purpose.
S22-6-dimer for XYZ
25
0 1
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
0 1
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
No warranty of fitness for a particular purpose.
S22-6-monoA-unCP for XYZ
12
0 1
O 1.156713837811 -1.892061753157 -0.333325175668
N 1.090080137811 0.357957846843 0.053211024332
C -1.631404662189 0.363441946843 0.070076924332
C -0.928924662189 1.572086146843 0.284056124332
C 0.436384937811 1.524479846843 0.267819224332
C 0.476951837811 -0.869974153157 -0.155960475668
C -0.961268062189 -0.811419953157 -0.141777575668
H -2.713469362189 0.364517846843 0.075122824332
H -1.437698262189 2.506531046843 0.455422324332
H 1.061415537811 2.392184646843 0.422482724332
H -1.485787462189 -1.741070153157 -0.303945975668
H 2.127808537811 0.354987746843 0.041334724332
0 1
O 1.156713837811 -1.892061753157 -0.333325175668
N 1.090080137811 0.357957846843 0.053211024332
C -1.631404662189 0.363441946843 0.070076924332
C -0.928924662189 1.572086146843 0.284056124332
C 0.436384937811 1.524479846843 0.267819224332
C 0.476951837811 -0.869974153157 -0.155960475668
C -0.961268062189 -0.811419953157 -0.141777575668
H -2.713469362189 0.364517846843 0.075122824332
H -1.437698262189 2.506531046843 0.455422324332
H 1.061415537811 2.392184646843 0.422482724332
H -1.485787462189 -1.741070153157 -0.303945975668
H 2.127808537811 0.354987746843 0.041334724332
No warranty of fitness for a particular purpose.
S22-6-monoB-unCP for XYZ
13
0 1
N -1.148295461660 0.370562844467 -0.050292363649
C -0.465637061660 -0.773752455533 0.133768336351
C 0.942701538340 -0.795017055533 0.120161136351
C 1.637532638340 0.380170844467 -0.086934463649
C 0.928913738340 1.568093944467 -0.279317863649
C -0.453043261660 1.501924944467 -0.251878963649
H 1.464863538340 -1.729543055533 0.273346736351
H 2.718885538340 0.373193444467 -0.100676463649
H 1.430035238340 2.509023844467 -0.447346763649
H -1.047069261660 2.395976244467 -0.401398063649
N -1.192744761660 -1.901711255533 0.385473336351
H -0.711585661660 -2.774684755533 0.259696936351
H -2.172150361660 -1.901401655533 0.095744436351
0 1
N -1.148295461660 0.370562844467 -0.050292363649
C -0.465637061660 -0.773752455533 0.133768336351
C 0.942701538340 -0.795017055533 0.120161136351
C 1.637532638340 0.380170844467 -0.086934463649
C 0.928913738340 1.568093944467 -0.279317863649
C -0.453043261660 1.501924944467 -0.251878963649
H 1.464863538340 -1.729543055533 0.273346736351
H 2.718885538340 0.373193444467 -0.100676463649
H 1.430035238340 2.509023844467 -0.447346763649
H -1.047069261660 2.395976244467 -0.401398063649
N -1.192744761660 -1.901711255533 0.385473336351
H -0.711585661660 -2.774684755533 0.259696936351
H -2.172150361660 -1.901401655533 0.095744436351
No warranty of fitness for a particular purpose.
S22-6-monoA-CP for XYZ
25
0 1
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
Gh 1.432762794409 0.364120744861 -0.015953346330
Gh 2.115421194409 -0.780194555139 0.168107353670
Gh 3.523759794409 -0.801459155139 0.154500153670
Gh 4.218590894409 0.373728744861 -0.052595446330
Gh 3.509971994409 1.561651844861 -0.244978846330
Gh 2.128014994409 1.495482844861 -0.217539946330
Gh 4.045921794409 -1.735985155139 0.307685753670
Gh 5.299943794409 0.366751344861 -0.066337446330
Gh 4.011093494409 2.502581744861 -0.413007746330
Gh 1.533988994409 2.389534144861 -0.367059046330
Gh 1.388313494409 -1.908153355139 0.419812353670
Gh 1.869472594409 -2.781126855139 0.294035953670
Gh 0.408907894409 -1.907843755139 0.130083453670
0 1
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
Gh 1.432762794409 0.364120744861 -0.015953346330
Gh 2.115421194409 -0.780194555139 0.168107353670
Gh 3.523759794409 -0.801459155139 0.154500153670
Gh 4.218590894409 0.373728744861 -0.052595446330
Gh 3.509971994409 1.561651844861 -0.244978846330
Gh 2.128014994409 1.495482844861 -0.217539946330
Gh 4.045921794409 -1.735985155139 0.307685753670
Gh 5.299943794409 0.366751344861 -0.066337446330
Gh 4.011093494409 2.502581744861 -0.413007746330
Gh 1.533988994409 2.389534144861 -0.367059046330
Gh 1.388313494409 -1.908153355139 0.419812353670
Gh 1.869472594409 -2.781126855139 0.294035953670
Gh 0.408907894409 -1.907843755139 0.130083453670
No warranty of fitness for a particular purpose.
S22-6-monoB-CP for XYZ
25
0 1
Gh -1.397620105591 -1.885686355139 -0.367308646330
Gh -1.464253805591 0.364333244861 0.019227553670
Gh -4.185738605591 0.369817344861 0.036093453670
Gh -3.483258605591 1.578461544861 0.250072653670
Gh -2.117949005591 1.530855244861 0.233835753670
Gh -2.077382105591 -0.863598755139 -0.189943946330
Gh -3.515602005591 -0.805044555139 -0.175761046330
Gh -5.267803305591 0.370893244861 0.041139353670
Gh -3.992032205591 2.512906444861 0.421438853670
Gh -1.492918405591 2.398560044861 0.388499253670
Gh -4.040121405591 -1.734694755139 -0.337929446330
Gh -0.426525405591 0.361363144861 0.007351253670
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
0 1
Gh -1.397620105591 -1.885686355139 -0.367308646330
Gh -1.464253805591 0.364333244861 0.019227553670
Gh -4.185738605591 0.369817344861 0.036093453670
Gh -3.483258605591 1.578461544861 0.250072653670
Gh -2.117949005591 1.530855244861 0.233835753670
Gh -2.077382105591 -0.863598755139 -0.189943946330
Gh -3.515602005591 -0.805044555139 -0.175761046330
Gh -5.267803305591 0.370893244861 0.041139353670
Gh -3.992032205591 2.512906444861 0.421438853670
Gh -1.492918405591 2.398560044861 0.388499253670
Gh -4.040121405591 -1.734694755139 -0.337929446330
Gh -0.426525405591 0.361363144861 0.007351253670
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
No warranty of fitness for a particular purpose.
S22-6-dimer for Q-Chem
0 1
--
0 1
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
--
0 1
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
No warranty of fitness for a particular purpose.
S22-6-monoA-unCP for Q-Chem
0 1
O 1.156713837811 -1.892061753157 -0.333325175668
N 1.090080137811 0.357957846843 0.053211024332
C -1.631404662189 0.363441946843 0.070076924332
C -0.928924662189 1.572086146843 0.284056124332
C 0.436384937811 1.524479846843 0.267819224332
C 0.476951837811 -0.869974153157 -0.155960475668
C -0.961268062189 -0.811419953157 -0.141777575668
H -2.713469362189 0.364517846843 0.075122824332
H -1.437698262189 2.506531046843 0.455422324332
H 1.061415537811 2.392184646843 0.422482724332
H -1.485787462189 -1.741070153157 -0.303945975668
H 2.127808537811 0.354987746843 0.041334724332
No warranty of fitness for a particular purpose.
S22-6-monoB-unCP for Q-Chem
0 1
N -1.148295461660 0.370562844467 -0.050292363649
C -0.465637061660 -0.773752455533 0.133768336351
C 0.942701538340 -0.795017055533 0.120161136351
C 1.637532638340 0.380170844467 -0.086934463649
C 0.928913738340 1.568093944467 -0.279317863649
C -0.453043261660 1.501924944467 -0.251878963649
H 1.464863538340 -1.729543055533 0.273346736351
H 2.718885538340 0.373193444467 -0.100676463649
H 1.430035238340 2.509023844467 -0.447346763649
H -1.047069261660 2.395976244467 -0.401398063649
N -1.192744761660 -1.901711255533 0.385473336351
H -0.711585661660 -2.774684755533 0.259696936351
H -2.172150361660 -1.901401655533 0.095744436351
No warranty of fitness for a particular purpose.
S22-6-monoA-CP for Q-Chem
0 1
--
0 1
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
--
0 1
@N 1.432762794409 0.364120744861 -0.015953346330
@C 2.115421194409 -0.780194555139 0.168107353670
@C 3.523759794409 -0.801459155139 0.154500153670
@C 4.218590894409 0.373728744861 -0.052595446330
@C 3.509971994409 1.561651844861 -0.244978846330
@C 2.128014994409 1.495482844861 -0.217539946330
@H 4.045921794409 -1.735985155139 0.307685753670
@H 5.299943794409 0.366751344861 -0.066337446330
@H 4.011093494409 2.502581744861 -0.413007746330
@H 1.533988994409 2.389534144861 -0.367059046330
@N 1.388313494409 -1.908153355139 0.419812353670
@H 1.869472594409 -2.781126855139 0.294035953670
@H 0.408907894409 -1.907843755139 0.130083453670
No warranty of fitness for a particular purpose.
S22-6-monoB-CP for Q-Chem
0 1
--
0 1
@O -1.397620105591 -1.885686355139 -0.367308646330
@N -1.464253805591 0.364333244861 0.019227553670
@C -4.185738605591 0.369817344861 0.036093453670
@C -3.483258605591 1.578461544861 0.250072653670
@C -2.117949005591 1.530855244861 0.233835753670
@C -2.077382105591 -0.863598755139 -0.189943946330
@C -3.515602005591 -0.805044555139 -0.175761046330
@H -5.267803305591 0.370893244861 0.041139353670
@H -3.992032205591 2.512906444861 0.421438853670
@H -1.492918405591 2.398560044861 0.388499253670
@H -4.040121405591 -1.734694755139 -0.337929446330
@H -0.426525405591 0.361363144861 0.007351253670
--
0 1
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
No warranty of fitness for a particular purpose.
S22-6-dimer for Molpro
angstrom
geometry={
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
}
SET,CHARGE=0
SET,SPIN=0
geometry={
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
}
SET,CHARGE=0
SET,SPIN=0
No warranty of fitness for a particular purpose.
S22-6-monoA-unCP for Molpro
angstrom
geometry={
O 1.156713837811 -1.892061753157 -0.333325175668
N 1.090080137811 0.357957846843 0.053211024332
C -1.631404662189 0.363441946843 0.070076924332
C -0.928924662189 1.572086146843 0.284056124332
C 0.436384937811 1.524479846843 0.267819224332
C 0.476951837811 -0.869974153157 -0.155960475668
C -0.961268062189 -0.811419953157 -0.141777575668
H -2.713469362189 0.364517846843 0.075122824332
H -1.437698262189 2.506531046843 0.455422324332
H 1.061415537811 2.392184646843 0.422482724332
H -1.485787462189 -1.741070153157 -0.303945975668
H 2.127808537811 0.354987746843 0.041334724332
}
SET,CHARGE=0
SET,SPIN=0
geometry={
O 1.156713837811 -1.892061753157 -0.333325175668
N 1.090080137811 0.357957846843 0.053211024332
C -1.631404662189 0.363441946843 0.070076924332
C -0.928924662189 1.572086146843 0.284056124332
C 0.436384937811 1.524479846843 0.267819224332
C 0.476951837811 -0.869974153157 -0.155960475668
C -0.961268062189 -0.811419953157 -0.141777575668
H -2.713469362189 0.364517846843 0.075122824332
H -1.437698262189 2.506531046843 0.455422324332
H 1.061415537811 2.392184646843 0.422482724332
H -1.485787462189 -1.741070153157 -0.303945975668
H 2.127808537811 0.354987746843 0.041334724332
}
SET,CHARGE=0
SET,SPIN=0
No warranty of fitness for a particular purpose.
S22-6-monoB-unCP for Molpro
angstrom
geometry={
N -1.148295461660 0.370562844467 -0.050292363649
C -0.465637061660 -0.773752455533 0.133768336351
C 0.942701538340 -0.795017055533 0.120161136351
C 1.637532638340 0.380170844467 -0.086934463649
C 0.928913738340 1.568093944467 -0.279317863649
C -0.453043261660 1.501924944467 -0.251878963649
H 1.464863538340 -1.729543055533 0.273346736351
H 2.718885538340 0.373193444467 -0.100676463649
H 1.430035238340 2.509023844467 -0.447346763649
H -1.047069261660 2.395976244467 -0.401398063649
N -1.192744761660 -1.901711255533 0.385473336351
H -0.711585661660 -2.774684755533 0.259696936351
H -2.172150361660 -1.901401655533 0.095744436351
}
SET,CHARGE=0
SET,SPIN=0
geometry={
N -1.148295461660 0.370562844467 -0.050292363649
C -0.465637061660 -0.773752455533 0.133768336351
C 0.942701538340 -0.795017055533 0.120161136351
C 1.637532638340 0.380170844467 -0.086934463649
C 0.928913738340 1.568093944467 -0.279317863649
C -0.453043261660 1.501924944467 -0.251878963649
H 1.464863538340 -1.729543055533 0.273346736351
H 2.718885538340 0.373193444467 -0.100676463649
H 1.430035238340 2.509023844467 -0.447346763649
H -1.047069261660 2.395976244467 -0.401398063649
N -1.192744761660 -1.901711255533 0.385473336351
H -0.711585661660 -2.774684755533 0.259696936351
H -2.172150361660 -1.901401655533 0.095744436351
}
SET,CHARGE=0
SET,SPIN=0
No warranty of fitness for a particular purpose.
S22-6-monoA-CP for Molpro
angstrom
geometry={
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
}
SET,CHARGE=0
SET,SPIN=0
dummy,13,14,15,16,17,18,19,20,21,22,23,24,25
geometry={
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
}
SET,CHARGE=0
SET,SPIN=0
dummy,13,14,15,16,17,18,19,20,21,22,23,24,25
No warranty of fitness for a particular purpose.
S22-6-monoB-CP for Molpro
angstrom
geometry={
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
}
SET,CHARGE=0
SET,SPIN=0
dummy,1,2,3,4,5,6,7,8,9,10,11,12
geometry={
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
}
SET,CHARGE=0
SET,SPIN=0
dummy,1,2,3,4,5,6,7,8,9,10,11,12
No warranty of fitness for a particular purpose.
S22-6-dimer for Cfour
auto-generated by qcdb from molecule
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-6-monoA-unCP for Cfour
auto-generated by qcdb from molecule
O 1.156713837811 -1.892061753157 -0.333325175668
N 1.090080137811 0.357957846843 0.053211024332
C -1.631404662189 0.363441946843 0.070076924332
C -0.928924662189 1.572086146843 0.284056124332
C 0.436384937811 1.524479846843 0.267819224332
C 0.476951837811 -0.869974153157 -0.155960475668
C -0.961268062189 -0.811419953157 -0.141777575668
H -2.713469362189 0.364517846843 0.075122824332
H -1.437698262189 2.506531046843 0.455422324332
H 1.061415537811 2.392184646843 0.422482724332
H -1.485787462189 -1.741070153157 -0.303945975668
H 2.127808537811 0.354987746843 0.041334724332
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
O 1.156713837811 -1.892061753157 -0.333325175668
N 1.090080137811 0.357957846843 0.053211024332
C -1.631404662189 0.363441946843 0.070076924332
C -0.928924662189 1.572086146843 0.284056124332
C 0.436384937811 1.524479846843 0.267819224332
C 0.476951837811 -0.869974153157 -0.155960475668
C -0.961268062189 -0.811419953157 -0.141777575668
H -2.713469362189 0.364517846843 0.075122824332
H -1.437698262189 2.506531046843 0.455422324332
H 1.061415537811 2.392184646843 0.422482724332
H -1.485787462189 -1.741070153157 -0.303945975668
H 2.127808537811 0.354987746843 0.041334724332
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-6-monoB-unCP for Cfour
auto-generated by qcdb from molecule
N -1.148295461660 0.370562844467 -0.050292363649
C -0.465637061660 -0.773752455533 0.133768336351
C 0.942701538340 -0.795017055533 0.120161136351
C 1.637532638340 0.380170844467 -0.086934463649
C 0.928913738340 1.568093944467 -0.279317863649
C -0.453043261660 1.501924944467 -0.251878963649
H 1.464863538340 -1.729543055533 0.273346736351
H 2.718885538340 0.373193444467 -0.100676463649
H 1.430035238340 2.509023844467 -0.447346763649
H -1.047069261660 2.395976244467 -0.401398063649
N -1.192744761660 -1.901711255533 0.385473336351
H -0.711585661660 -2.774684755533 0.259696936351
H -2.172150361660 -1.901401655533 0.095744436351
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
N -1.148295461660 0.370562844467 -0.050292363649
C -0.465637061660 -0.773752455533 0.133768336351
C 0.942701538340 -0.795017055533 0.120161136351
C 1.637532638340 0.380170844467 -0.086934463649
C 0.928913738340 1.568093944467 -0.279317863649
C -0.453043261660 1.501924944467 -0.251878963649
H 1.464863538340 -1.729543055533 0.273346736351
H 2.718885538340 0.373193444467 -0.100676463649
H 1.430035238340 2.509023844467 -0.447346763649
H -1.047069261660 2.395976244467 -0.401398063649
N -1.192744761660 -1.901711255533 0.385473336351
H -0.711585661660 -2.774684755533 0.259696936351
H -2.172150361660 -1.901401655533 0.095744436351
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-6-monoA-CP for Cfour
auto-generated by qcdb from molecule
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
GH 1.432762794409 0.364120744861 -0.015953346330
GH 2.115421194409 -0.780194555139 0.168107353670
GH 3.523759794409 -0.801459155139 0.154500153670
GH 4.218590894409 0.373728744861 -0.052595446330
GH 3.509971994409 1.561651844861 -0.244978846330
GH 2.128014994409 1.495482844861 -0.217539946330
GH 4.045921794409 -1.735985155139 0.307685753670
GH 5.299943794409 0.366751344861 -0.066337446330
GH 4.011093494409 2.502581744861 -0.413007746330
GH 1.533988994409 2.389534144861 -0.367059046330
GH 1.388313494409 -1.908153355139 0.419812353670
GH 1.869472594409 -2.781126855139 0.294035953670
GH 0.408907894409 -1.907843755139 0.130083453670
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
O -1.397620105591 -1.885686355139 -0.367308646330
N -1.464253805591 0.364333244861 0.019227553670
C -4.185738605591 0.369817344861 0.036093453670
C -3.483258605591 1.578461544861 0.250072653670
C -2.117949005591 1.530855244861 0.233835753670
C -2.077382105591 -0.863598755139 -0.189943946330
C -3.515602005591 -0.805044555139 -0.175761046330
H -5.267803305591 0.370893244861 0.041139353670
H -3.992032205591 2.512906444861 0.421438853670
H -1.492918405591 2.398560044861 0.388499253670
H -4.040121405591 -1.734694755139 -0.337929446330
H -0.426525405591 0.361363144861 0.007351253670
GH 1.432762794409 0.364120744861 -0.015953346330
GH 2.115421194409 -0.780194555139 0.168107353670
GH 3.523759794409 -0.801459155139 0.154500153670
GH 4.218590894409 0.373728744861 -0.052595446330
GH 3.509971994409 1.561651844861 -0.244978846330
GH 2.128014994409 1.495482844861 -0.217539946330
GH 4.045921794409 -1.735985155139 0.307685753670
GH 5.299943794409 0.366751344861 -0.066337446330
GH 4.011093494409 2.502581744861 -0.413007746330
GH 1.533988994409 2.389534144861 -0.367059046330
GH 1.388313494409 -1.908153355139 0.419812353670
GH 1.869472594409 -2.781126855139 0.294035953670
GH 0.408907894409 -1.907843755139 0.130083453670
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-6-monoB-CP for Cfour
auto-generated by qcdb from molecule
GH -1.397620105591 -1.885686355139 -0.367308646330
GH -1.464253805591 0.364333244861 0.019227553670
GH -4.185738605591 0.369817344861 0.036093453670
GH -3.483258605591 1.578461544861 0.250072653670
GH -2.117949005591 1.530855244861 0.233835753670
GH -2.077382105591 -0.863598755139 -0.189943946330
GH -3.515602005591 -0.805044555139 -0.175761046330
GH -5.267803305591 0.370893244861 0.041139353670
GH -3.992032205591 2.512906444861 0.421438853670
GH -1.492918405591 2.398560044861 0.388499253670
GH -4.040121405591 -1.734694755139 -0.337929446330
GH -0.426525405591 0.361363144861 0.007351253670
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
GH -1.397620105591 -1.885686355139 -0.367308646330
GH -1.464253805591 0.364333244861 0.019227553670
GH -4.185738605591 0.369817344861 0.036093453670
GH -3.483258605591 1.578461544861 0.250072653670
GH -2.117949005591 1.530855244861 0.233835753670
GH -2.077382105591 -0.863598755139 -0.189943946330
GH -3.515602005591 -0.805044555139 -0.175761046330
GH -5.267803305591 0.370893244861 0.041139353670
GH -3.992032205591 2.512906444861 0.421438853670
GH -1.492918405591 2.398560044861 0.388499253670
GH -4.040121405591 -1.734694755139 -0.337929446330
GH -0.426525405591 0.361363144861 0.007351253670
N 1.432762794409 0.364120744861 -0.015953346330
C 2.115421194409 -0.780194555139 0.168107353670
C 3.523759794409 -0.801459155139 0.154500153670
C 4.218590894409 0.373728744861 -0.052595446330
C 3.509971994409 1.561651844861 -0.244978846330
C 2.128014994409 1.495482844861 -0.217539946330
H 4.045921794409 -1.735985155139 0.307685753670
H 5.299943794409 0.366751344861 -0.066337446330
H 4.011093494409 2.502581744861 -0.413007746330
H 1.533988994409 2.389534144861 -0.367059046330
N 1.388313494409 -1.908153355139 0.419812353670
H 1.869472594409 -2.781126855139 0.294035953670
H 0.408907894409 -1.907843755139 0.130083453670
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-6-dimer for NumPy
array([[ 8.00000000e+00, -1.39762011e+00, -1.88568636e+00,
-3.67308646e-01],
[ 7.00000000e+00, -1.46425381e+00, 3.64333245e-01,
1.92275537e-02],
[ 6.00000000e+00, -4.18573861e+00, 3.69817345e-01,
3.60934537e-02],
[ 6.00000000e+00, -3.48325861e+00, 1.57846154e+00,
2.50072654e-01],
[ 6.00000000e+00, -2.11794901e+00, 1.53085524e+00,
2.33835754e-01],
[ 6.00000000e+00, -2.07738211e+00, -8.63598755e-01,
-1.89943946e-01],
[ 6.00000000e+00, -3.51560201e+00, -8.05044555e-01,
-1.75761046e-01],
[ 1.00000000e+00, -5.26780331e+00, 3.70893245e-01,
4.11393537e-02],
[ 1.00000000e+00, -3.99203221e+00, 2.51290644e+00,
4.21438854e-01],
[ 1.00000000e+00, -1.49291841e+00, 2.39856004e+00,
3.88499254e-01],
[ 1.00000000e+00, -4.04012141e+00, -1.73469476e+00,
-3.37929446e-01],
[ 1.00000000e+00, -4.26525406e-01, 3.61363145e-01,
7.35125367e-03],
[ 7.00000000e+00, 1.43276279e+00, 3.64120745e-01,
-1.59533463e-02],
[ 6.00000000e+00, 2.11542119e+00, -7.80194555e-01,
1.68107354e-01],
[ 6.00000000e+00, 3.52375979e+00, -8.01459155e-01,
1.54500154e-01],
[ 6.00000000e+00, 4.21859089e+00, 3.73728745e-01,
-5.25954463e-02],
[ 6.00000000e+00, 3.50997199e+00, 1.56165184e+00,
-2.44978846e-01],
[ 6.00000000e+00, 2.12801499e+00, 1.49548284e+00,
-2.17539946e-01],
[ 1.00000000e+00, 4.04592179e+00, -1.73598516e+00,
3.07685754e-01],
[ 1.00000000e+00, 5.29994379e+00, 3.66751345e-01,
-6.63374463e-02],
[ 1.00000000e+00, 4.01109349e+00, 2.50258174e+00,
-4.13007746e-01],
[ 1.00000000e+00, 1.53398899e+00, 2.38953414e+00,
-3.67059046e-01],
[ 7.00000000e+00, 1.38831349e+00, -1.90815336e+00,
4.19812354e-01],
[ 1.00000000e+00, 1.86947259e+00, -2.78112686e+00,
2.94035954e-01],
[ 1.00000000e+00, 4.08907894e-01, -1.90784376e+00,
1.30083454e-01]])
-3.67308646e-01],
[ 7.00000000e+00, -1.46425381e+00, 3.64333245e-01,
1.92275537e-02],
[ 6.00000000e+00, -4.18573861e+00, 3.69817345e-01,
3.60934537e-02],
[ 6.00000000e+00, -3.48325861e+00, 1.57846154e+00,
2.50072654e-01],
[ 6.00000000e+00, -2.11794901e+00, 1.53085524e+00,
2.33835754e-01],
[ 6.00000000e+00, -2.07738211e+00, -8.63598755e-01,
-1.89943946e-01],
[ 6.00000000e+00, -3.51560201e+00, -8.05044555e-01,
-1.75761046e-01],
[ 1.00000000e+00, -5.26780331e+00, 3.70893245e-01,
4.11393537e-02],
[ 1.00000000e+00, -3.99203221e+00, 2.51290644e+00,
4.21438854e-01],
[ 1.00000000e+00, -1.49291841e+00, 2.39856004e+00,
3.88499254e-01],
[ 1.00000000e+00, -4.04012141e+00, -1.73469476e+00,
-3.37929446e-01],
[ 1.00000000e+00, -4.26525406e-01, 3.61363145e-01,
7.35125367e-03],
[ 7.00000000e+00, 1.43276279e+00, 3.64120745e-01,
-1.59533463e-02],
[ 6.00000000e+00, 2.11542119e+00, -7.80194555e-01,
1.68107354e-01],
[ 6.00000000e+00, 3.52375979e+00, -8.01459155e-01,
1.54500154e-01],
[ 6.00000000e+00, 4.21859089e+00, 3.73728745e-01,
-5.25954463e-02],
[ 6.00000000e+00, 3.50997199e+00, 1.56165184e+00,
-2.44978846e-01],
[ 6.00000000e+00, 2.12801499e+00, 1.49548284e+00,
-2.17539946e-01],
[ 1.00000000e+00, 4.04592179e+00, -1.73598516e+00,
3.07685754e-01],
[ 1.00000000e+00, 5.29994379e+00, 3.66751345e-01,
-6.63374463e-02],
[ 1.00000000e+00, 4.01109349e+00, 2.50258174e+00,
-4.13007746e-01],
[ 1.00000000e+00, 1.53398899e+00, 2.38953414e+00,
-3.67059046e-01],
[ 7.00000000e+00, 1.38831349e+00, -1.90815336e+00,
4.19812354e-01],
[ 1.00000000e+00, 1.86947259e+00, -2.78112686e+00,
2.94035954e-01],
[ 1.00000000e+00, 4.08907894e-01, -1.90784376e+00,
1.30083454e-01]])
No warranty of fitness for a particular purpose.
S22-6-monoA-unCP for NumPy
array([[ 8. , 1.15671384, -1.89206175, -0.33332518],
[ 7. , 1.09008014, 0.35795785, 0.05321102],
[ 6. , -1.63140466, 0.36344195, 0.07007692],
[ 6. , -0.92892466, 1.57208615, 0.28405612],
[ 6. , 0.43638494, 1.52447985, 0.26781922],
[ 6. , 0.47695184, -0.86997415, -0.15596048],
[ 6. , -0.96126806, -0.81141995, -0.14177758],
[ 1. , -2.71346936, 0.36451785, 0.07512282],
[ 1. , -1.43769826, 2.50653105, 0.45542232],
[ 1. , 1.06141554, 2.39218465, 0.42248272],
[ 1. , -1.48578746, -1.74107015, -0.30394598],
[ 1. , 2.12780854, 0.35498775, 0.04133472]])
[ 7. , 1.09008014, 0.35795785, 0.05321102],
[ 6. , -1.63140466, 0.36344195, 0.07007692],
[ 6. , -0.92892466, 1.57208615, 0.28405612],
[ 6. , 0.43638494, 1.52447985, 0.26781922],
[ 6. , 0.47695184, -0.86997415, -0.15596048],
[ 6. , -0.96126806, -0.81141995, -0.14177758],
[ 1. , -2.71346936, 0.36451785, 0.07512282],
[ 1. , -1.43769826, 2.50653105, 0.45542232],
[ 1. , 1.06141554, 2.39218465, 0.42248272],
[ 1. , -1.48578746, -1.74107015, -0.30394598],
[ 1. , 2.12780854, 0.35498775, 0.04133472]])
No warranty of fitness for a particular purpose.
S22-6-monoB-unCP for NumPy
array([[ 7. , -1.14829546, 0.37056284, -0.05029236],
[ 6. , -0.46563706, -0.77375246, 0.13376834],
[ 6. , 0.94270154, -0.79501706, 0.12016114],
[ 6. , 1.63753264, 0.38017084, -0.08693446],
[ 6. , 0.92891374, 1.56809394, -0.27931786],
[ 6. , -0.45304326, 1.50192494, -0.25187896],
[ 1. , 1.46486354, -1.72954306, 0.27334674],
[ 1. , 2.71888554, 0.37319344, -0.10067646],
[ 1. , 1.43003524, 2.50902384, -0.44734676],
[ 1. , -1.04706926, 2.39597624, -0.40139806],
[ 7. , -1.19274476, -1.90171126, 0.38547334],
[ 1. , -0.71158566, -2.77468476, 0.25969694],
[ 1. , -2.17215036, -1.90140166, 0.09574444]])
[ 6. , -0.46563706, -0.77375246, 0.13376834],
[ 6. , 0.94270154, -0.79501706, 0.12016114],
[ 6. , 1.63753264, 0.38017084, -0.08693446],
[ 6. , 0.92891374, 1.56809394, -0.27931786],
[ 6. , -0.45304326, 1.50192494, -0.25187896],
[ 1. , 1.46486354, -1.72954306, 0.27334674],
[ 1. , 2.71888554, 0.37319344, -0.10067646],
[ 1. , 1.43003524, 2.50902384, -0.44734676],
[ 1. , -1.04706926, 2.39597624, -0.40139806],
[ 7. , -1.19274476, -1.90171126, 0.38547334],
[ 1. , -0.71158566, -2.77468476, 0.25969694],
[ 1. , -2.17215036, -1.90140166, 0.09574444]])
No warranty of fitness for a particular purpose.
S22-6-monoA-CP for NumPy
array([[ 8.00000000e+00, -1.39762011e+00, -1.88568636e+00,
-3.67308646e-01],
[ 7.00000000e+00, -1.46425381e+00, 3.64333245e-01,
1.92275537e-02],
[ 6.00000000e+00, -4.18573861e+00, 3.69817345e-01,
3.60934537e-02],
[ 6.00000000e+00, -3.48325861e+00, 1.57846154e+00,
2.50072654e-01],
[ 6.00000000e+00, -2.11794901e+00, 1.53085524e+00,
2.33835754e-01],
[ 6.00000000e+00, -2.07738211e+00, -8.63598755e-01,
-1.89943946e-01],
[ 6.00000000e+00, -3.51560201e+00, -8.05044555e-01,
-1.75761046e-01],
[ 1.00000000e+00, -5.26780331e+00, 3.70893245e-01,
4.11393537e-02],
[ 1.00000000e+00, -3.99203221e+00, 2.51290644e+00,
4.21438854e-01],
[ 1.00000000e+00, -1.49291841e+00, 2.39856004e+00,
3.88499254e-01],
[ 1.00000000e+00, -4.04012141e+00, -1.73469476e+00,
-3.37929446e-01],
[ 1.00000000e+00, -4.26525406e-01, 3.61363145e-01,
7.35125367e-03],
[ 0.00000000e+00, 1.43276279e+00, 3.64120745e-01,
-1.59533463e-02],
[ 0.00000000e+00, 2.11542119e+00, -7.80194555e-01,
1.68107354e-01],
[ 0.00000000e+00, 3.52375979e+00, -8.01459155e-01,
1.54500154e-01],
[ 0.00000000e+00, 4.21859089e+00, 3.73728745e-01,
-5.25954463e-02],
[ 0.00000000e+00, 3.50997199e+00, 1.56165184e+00,
-2.44978846e-01],
[ 0.00000000e+00, 2.12801499e+00, 1.49548284e+00,
-2.17539946e-01],
[ 0.00000000e+00, 4.04592179e+00, -1.73598516e+00,
3.07685754e-01],
[ 0.00000000e+00, 5.29994379e+00, 3.66751345e-01,
-6.63374463e-02],
[ 0.00000000e+00, 4.01109349e+00, 2.50258174e+00,
-4.13007746e-01],
[ 0.00000000e+00, 1.53398899e+00, 2.38953414e+00,
-3.67059046e-01],
[ 0.00000000e+00, 1.38831349e+00, -1.90815336e+00,
4.19812354e-01],
[ 0.00000000e+00, 1.86947259e+00, -2.78112686e+00,
2.94035954e-01],
[ 0.00000000e+00, 4.08907894e-01, -1.90784376e+00,
1.30083454e-01]])
-3.67308646e-01],
[ 7.00000000e+00, -1.46425381e+00, 3.64333245e-01,
1.92275537e-02],
[ 6.00000000e+00, -4.18573861e+00, 3.69817345e-01,
3.60934537e-02],
[ 6.00000000e+00, -3.48325861e+00, 1.57846154e+00,
2.50072654e-01],
[ 6.00000000e+00, -2.11794901e+00, 1.53085524e+00,
2.33835754e-01],
[ 6.00000000e+00, -2.07738211e+00, -8.63598755e-01,
-1.89943946e-01],
[ 6.00000000e+00, -3.51560201e+00, -8.05044555e-01,
-1.75761046e-01],
[ 1.00000000e+00, -5.26780331e+00, 3.70893245e-01,
4.11393537e-02],
[ 1.00000000e+00, -3.99203221e+00, 2.51290644e+00,
4.21438854e-01],
[ 1.00000000e+00, -1.49291841e+00, 2.39856004e+00,
3.88499254e-01],
[ 1.00000000e+00, -4.04012141e+00, -1.73469476e+00,
-3.37929446e-01],
[ 1.00000000e+00, -4.26525406e-01, 3.61363145e-01,
7.35125367e-03],
[ 0.00000000e+00, 1.43276279e+00, 3.64120745e-01,
-1.59533463e-02],
[ 0.00000000e+00, 2.11542119e+00, -7.80194555e-01,
1.68107354e-01],
[ 0.00000000e+00, 3.52375979e+00, -8.01459155e-01,
1.54500154e-01],
[ 0.00000000e+00, 4.21859089e+00, 3.73728745e-01,
-5.25954463e-02],
[ 0.00000000e+00, 3.50997199e+00, 1.56165184e+00,
-2.44978846e-01],
[ 0.00000000e+00, 2.12801499e+00, 1.49548284e+00,
-2.17539946e-01],
[ 0.00000000e+00, 4.04592179e+00, -1.73598516e+00,
3.07685754e-01],
[ 0.00000000e+00, 5.29994379e+00, 3.66751345e-01,
-6.63374463e-02],
[ 0.00000000e+00, 4.01109349e+00, 2.50258174e+00,
-4.13007746e-01],
[ 0.00000000e+00, 1.53398899e+00, 2.38953414e+00,
-3.67059046e-01],
[ 0.00000000e+00, 1.38831349e+00, -1.90815336e+00,
4.19812354e-01],
[ 0.00000000e+00, 1.86947259e+00, -2.78112686e+00,
2.94035954e-01],
[ 0.00000000e+00, 4.08907894e-01, -1.90784376e+00,
1.30083454e-01]])
No warranty of fitness for a particular purpose.
S22-6-monoB-CP for NumPy
array([[ 0. , -1.39762011, -1.88568636, -0.36730865],
[ 0. , -1.46425381, 0.36433324, 0.01922755],
[ 0. , -4.18573861, 0.36981734, 0.03609345],
[ 0. , -3.48325861, 1.57846154, 0.25007265],
[ 0. , -2.11794901, 1.53085524, 0.23383575],
[ 0. , -2.07738211, -0.86359876, -0.18994395],
[ 0. , -3.51560201, -0.80504456, -0.17576105],
[ 0. , -5.26780331, 0.37089324, 0.04113935],
[ 0. , -3.99203221, 2.51290644, 0.42143885],
[ 0. , -1.49291841, 2.39856004, 0.38849925],
[ 0. , -4.04012141, -1.73469476, -0.33792945],
[ 0. , -0.42652541, 0.36136314, 0.00735125],
[ 7. , 1.43276279, 0.36412074, -0.01595335],
[ 6. , 2.11542119, -0.78019456, 0.16810735],
[ 6. , 3.52375979, -0.80145916, 0.15450015],
[ 6. , 4.21859089, 0.37372874, -0.05259545],
[ 6. , 3.50997199, 1.56165184, -0.24497885],
[ 6. , 2.12801499, 1.49548284, -0.21753995],
[ 1. , 4.04592179, -1.73598516, 0.30768575],
[ 1. , 5.29994379, 0.36675134, -0.06633745],
[ 1. , 4.01109349, 2.50258174, -0.41300775],
[ 1. , 1.53398899, 2.38953414, -0.36705905],
[ 7. , 1.38831349, -1.90815336, 0.41981235],
[ 1. , 1.86947259, -2.78112686, 0.29403595],
[ 1. , 0.40890789, -1.90784376, 0.13008345]])
[ 0. , -1.46425381, 0.36433324, 0.01922755],
[ 0. , -4.18573861, 0.36981734, 0.03609345],
[ 0. , -3.48325861, 1.57846154, 0.25007265],
[ 0. , -2.11794901, 1.53085524, 0.23383575],
[ 0. , -2.07738211, -0.86359876, -0.18994395],
[ 0. , -3.51560201, -0.80504456, -0.17576105],
[ 0. , -5.26780331, 0.37089324, 0.04113935],
[ 0. , -3.99203221, 2.51290644, 0.42143885],
[ 0. , -1.49291841, 2.39856004, 0.38849925],
[ 0. , -4.04012141, -1.73469476, -0.33792945],
[ 0. , -0.42652541, 0.36136314, 0.00735125],
[ 7. , 1.43276279, 0.36412074, -0.01595335],
[ 6. , 2.11542119, -0.78019456, 0.16810735],
[ 6. , 3.52375979, -0.80145916, 0.15450015],
[ 6. , 4.21859089, 0.37372874, -0.05259545],
[ 6. , 3.50997199, 1.56165184, -0.24497885],
[ 6. , 2.12801499, 1.49548284, -0.21753995],
[ 1. , 4.04592179, -1.73598516, 0.30768575],
[ 1. , 5.29994379, 0.36675134, -0.06633745],
[ 1. , 4.01109349, 2.50258174, -0.41300775],
[ 1. , 1.53398899, 2.38953414, -0.36705905],
[ 7. , 1.38831349, -1.90815336, 0.41981235],
[ 1. , 1.86947259, -2.78112686, 0.29403595],
[ 1. , 0.40890789, -1.90784376, 0.13008345]])
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 | -26.9091 |
| Exchange | 32.3276 |
| Induction | -12.6650 |
| Dispersion | -10.3660 |
| Total | -17.6125 |
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.
