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
| S22-15 | |||
|---|---|---|---|
| Index | 15 | ||
| Description | MX-8 Adenine-Thymine Complex Stack, C1 | ||
| Class | default, large, mx, mxdd, mxddpp, neutral | ||
| Reagent | S22-15-dimer | S22-15-monoA-unCP | S22-15-monoB-unCP |
 |
 |
 |
|
| Stoichiometry | 1 | -1 | -1 |
| Natom | 30 | 15 | 15 |
| Charge | 0 | 0 | 0 |
| Multiplicity | 1 | 1 | 1 |
Interactive Molecule
Format Geometry
S22-15-dimer for Psi4
molecule mol {
units Angstrom
0 1
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
--
0 1
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
}
units Angstrom
0 1
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
--
0 1
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
}
No warranty of fitness for a particular purpose.
S22-15-monoA-unCP for Psi4
molecule mol {
units Angstrom
0 1
N 0.217567065998 1.317425924501 -1.679828069427
C -1.146591334002 1.356332724501 -1.625237169427
H -1.721174634002 1.933616024501 -2.330166869427
N -1.659446034002 0.628574324501 -0.645322069427
C -0.551459834002 0.082022424501 -0.043885369427
C -0.407870934002 -0.797942375499 1.043157930573
N -1.480443334002 -1.257190075499 1.736067730573
H -1.300609334002 -2.048893575499 2.330681430573
H -2.353607734002 -1.268235675499 1.233285530573
N 0.824028665998 -1.159489675499 1.417873030573
C 1.873500465998 -0.682125575499 0.722725830573
H 2.844298665998 -1.010571975499 1.071741730573
N 1.879243165998 0.134788524501 -0.333856169427
C 0.633484265998 0.488572424501 -0.667677969427
H 0.799272965998 1.740391124501 -2.384526569427
}
units Angstrom
0 1
N 0.217567065998 1.317425924501 -1.679828069427
C -1.146591334002 1.356332724501 -1.625237169427
H -1.721174634002 1.933616024501 -2.330166869427
N -1.659446034002 0.628574324501 -0.645322069427
C -0.551459834002 0.082022424501 -0.043885369427
C -0.407870934002 -0.797942375499 1.043157930573
N -1.480443334002 -1.257190075499 1.736067730573
H -1.300609334002 -2.048893575499 2.330681430573
H -2.353607734002 -1.268235675499 1.233285530573
N 0.824028665998 -1.159489675499 1.417873030573
C 1.873500465998 -0.682125575499 0.722725830573
H 2.844298665998 -1.010571975499 1.071741730573
N 1.879243165998 0.134788524501 -0.333856169427
C 0.633484265998 0.488572424501 -0.667677969427
H 0.799272965998 1.740391124501 -2.384526569427
}
No warranty of fitness for a particular purpose.
S22-15-monoB-unCP for Psi4
molecule mol {
units Angstrom
0 1
N 1.341732215448 0.519256598872 -0.826960118064
C 1.479324915448 -0.386529101128 0.195883581936
H 2.492148515448 -0.699922101128 0.404072481936
C 0.423869215448 -0.856794001128 0.897892781936
C 0.548400815448 -1.850793501128 2.003072381936
H 0.242042115448 -1.408450601128 2.949578381936
H -0.093897484552 -2.709885301128 1.814900081936
H 1.577515915448 -2.190120801128 2.102316181936
C -0.902199484552 -0.362655301128 0.556971081936
O -1.936656384552 -0.672539801128 1.131004981936
N -0.929419984552 0.528768898872 -0.521091718064
H -1.835134084552 0.916983898872 -0.747625718064
C 0.134741815448 1.047979698872 -1.225425618064
O 0.026484115448 1.889856498872 -2.102158018064
H 2.151600515448 0.891138298872 -1.294507418064
}
units Angstrom
0 1
N 1.341732215448 0.519256598872 -0.826960118064
C 1.479324915448 -0.386529101128 0.195883581936
H 2.492148515448 -0.699922101128 0.404072481936
C 0.423869215448 -0.856794001128 0.897892781936
C 0.548400815448 -1.850793501128 2.003072381936
H 0.242042115448 -1.408450601128 2.949578381936
H -0.093897484552 -2.709885301128 1.814900081936
H 1.577515915448 -2.190120801128 2.102316181936
C -0.902199484552 -0.362655301128 0.556971081936
O -1.936656384552 -0.672539801128 1.131004981936
N -0.929419984552 0.528768898872 -0.521091718064
H -1.835134084552 0.916983898872 -0.747625718064
C 0.134741815448 1.047979698872 -1.225425618064
O 0.026484115448 1.889856498872 -2.102158018064
H 2.151600515448 0.891138298872 -1.294507418064
}
No warranty of fitness for a particular purpose.
S22-15-monoA-CP for Psi4
molecule mol {
units Angstrom
0 1
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
--
0 1
Gh(N) 1.275520229478 -0.647969875959 -1.977870947247
Gh(C) 1.413112929478 -1.553755575959 -0.955027247247
Gh(H) 2.425936529478 -1.867148575959 -0.746838347247
Gh(C) 0.357657229478 -2.024020475959 -0.253018047247
Gh(C) 0.482188829478 -3.018019975959 0.852161552753
Gh(H) 0.175830129478 -2.575677075959 1.798667552753
Gh(H) -0.160109470522 -3.877111775959 0.663989252753
Gh(H) 1.511303929478 -3.357347275959 0.951405352753
Gh(C) -0.968411470522 -1.529881775959 -0.593939747247
Gh(O) -2.002868370522 -1.839766275959 -0.019905847247
Gh(N) -0.995631970522 -0.638457575959 -1.672002547247
Gh(H) -1.901346070522 -0.250242575959 -1.898536547247
Gh(C) 0.068529829478 -0.119246775959 -2.376336447247
Gh(O) -0.039727870522 0.722630024041 -3.253068847247
Gh(H) 2.085388529478 -0.276088175959 -2.445418247247
}
units Angstrom
0 1
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
--
0 1
Gh(N) 1.275520229478 -0.647969875959 -1.977870947247
Gh(C) 1.413112929478 -1.553755575959 -0.955027247247
Gh(H) 2.425936529478 -1.867148575959 -0.746838347247
Gh(C) 0.357657229478 -2.024020475959 -0.253018047247
Gh(C) 0.482188829478 -3.018019975959 0.852161552753
Gh(H) 0.175830129478 -2.575677075959 1.798667552753
Gh(H) -0.160109470522 -3.877111775959 0.663989252753
Gh(H) 1.511303929478 -3.357347275959 0.951405352753
Gh(C) -0.968411470522 -1.529881775959 -0.593939747247
Gh(O) -2.002868370522 -1.839766275959 -0.019905847247
Gh(N) -0.995631970522 -0.638457575959 -1.672002547247
Gh(H) -1.901346070522 -0.250242575959 -1.898536547247
Gh(C) 0.068529829478 -0.119246775959 -2.376336447247
Gh(O) -0.039727870522 0.722630024041 -3.253068847247
Gh(H) 2.085388529478 -0.276088175959 -2.445418247247
}
No warranty of fitness for a particular purpose.
S22-15-monoB-CP for Psi4
molecule mol {
units Angstrom
0 1
Gh(N) 0.279361029478 2.406768724041 -0.605712247247
Gh(C) -1.084797370522 2.445675524041 -0.551121347247
Gh(H) -1.659380670522 3.022958824041 -1.256051047247
Gh(N) -1.597652070522 1.717917124041 0.428793752753
Gh(C) -0.489665870522 1.171365224041 1.030230452753
Gh(C) -0.346076970522 0.291400424041 2.117273752753
Gh(N) -1.418649370522 -0.167847275959 2.810183552753
Gh(H) -1.238815370522 -0.959550775959 3.404797252753
Gh(H) -2.291813770522 -0.178892875959 2.307401352753
Gh(N) 0.885822629478 -0.070146875959 2.491988852753
Gh(C) 1.935294429478 0.407217224041 1.796841652753
Gh(H) 2.906092629478 0.078770824041 2.145857552753
Gh(N) 1.941037129478 1.224131324041 0.740259652753
Gh(C) 0.695278229478 1.577915224041 0.406437852753
Gh(H) 0.861066929478 2.829733924041 -1.310410747247
--
0 1
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
}
units Angstrom
0 1
Gh(N) 0.279361029478 2.406768724041 -0.605712247247
Gh(C) -1.084797370522 2.445675524041 -0.551121347247
Gh(H) -1.659380670522 3.022958824041 -1.256051047247
Gh(N) -1.597652070522 1.717917124041 0.428793752753
Gh(C) -0.489665870522 1.171365224041 1.030230452753
Gh(C) -0.346076970522 0.291400424041 2.117273752753
Gh(N) -1.418649370522 -0.167847275959 2.810183552753
Gh(H) -1.238815370522 -0.959550775959 3.404797252753
Gh(H) -2.291813770522 -0.178892875959 2.307401352753
Gh(N) 0.885822629478 -0.070146875959 2.491988852753
Gh(C) 1.935294429478 0.407217224041 1.796841652753
Gh(H) 2.906092629478 0.078770824041 2.145857552753
Gh(N) 1.941037129478 1.224131324041 0.740259652753
Gh(C) 0.695278229478 1.577915224041 0.406437852753
Gh(H) 0.861066929478 2.829733924041 -1.310410747247
--
0 1
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
}
No warranty of fitness for a particular purpose.
S22-15-dimer for XYZ
30
0 1
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
0 1
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
No warranty of fitness for a particular purpose.
S22-15-monoA-unCP for XYZ
15
0 1
N 0.217567065998 1.317425924501 -1.679828069427
C -1.146591334002 1.356332724501 -1.625237169427
H -1.721174634002 1.933616024501 -2.330166869427
N -1.659446034002 0.628574324501 -0.645322069427
C -0.551459834002 0.082022424501 -0.043885369427
C -0.407870934002 -0.797942375499 1.043157930573
N -1.480443334002 -1.257190075499 1.736067730573
H -1.300609334002 -2.048893575499 2.330681430573
H -2.353607734002 -1.268235675499 1.233285530573
N 0.824028665998 -1.159489675499 1.417873030573
C 1.873500465998 -0.682125575499 0.722725830573
H 2.844298665998 -1.010571975499 1.071741730573
N 1.879243165998 0.134788524501 -0.333856169427
C 0.633484265998 0.488572424501 -0.667677969427
H 0.799272965998 1.740391124501 -2.384526569427
0 1
N 0.217567065998 1.317425924501 -1.679828069427
C -1.146591334002 1.356332724501 -1.625237169427
H -1.721174634002 1.933616024501 -2.330166869427
N -1.659446034002 0.628574324501 -0.645322069427
C -0.551459834002 0.082022424501 -0.043885369427
C -0.407870934002 -0.797942375499 1.043157930573
N -1.480443334002 -1.257190075499 1.736067730573
H -1.300609334002 -2.048893575499 2.330681430573
H -2.353607734002 -1.268235675499 1.233285530573
N 0.824028665998 -1.159489675499 1.417873030573
C 1.873500465998 -0.682125575499 0.722725830573
H 2.844298665998 -1.010571975499 1.071741730573
N 1.879243165998 0.134788524501 -0.333856169427
C 0.633484265998 0.488572424501 -0.667677969427
H 0.799272965998 1.740391124501 -2.384526569427
No warranty of fitness for a particular purpose.
S22-15-monoB-unCP for XYZ
15
0 1
N 1.341732215448 0.519256598872 -0.826960118064
C 1.479324915448 -0.386529101128 0.195883581936
H 2.492148515448 -0.699922101128 0.404072481936
C 0.423869215448 -0.856794001128 0.897892781936
C 0.548400815448 -1.850793501128 2.003072381936
H 0.242042115448 -1.408450601128 2.949578381936
H -0.093897484552 -2.709885301128 1.814900081936
H 1.577515915448 -2.190120801128 2.102316181936
C -0.902199484552 -0.362655301128 0.556971081936
O -1.936656384552 -0.672539801128 1.131004981936
N -0.929419984552 0.528768898872 -0.521091718064
H -1.835134084552 0.916983898872 -0.747625718064
C 0.134741815448 1.047979698872 -1.225425618064
O 0.026484115448 1.889856498872 -2.102158018064
H 2.151600515448 0.891138298872 -1.294507418064
0 1
N 1.341732215448 0.519256598872 -0.826960118064
C 1.479324915448 -0.386529101128 0.195883581936
H 2.492148515448 -0.699922101128 0.404072481936
C 0.423869215448 -0.856794001128 0.897892781936
C 0.548400815448 -1.850793501128 2.003072381936
H 0.242042115448 -1.408450601128 2.949578381936
H -0.093897484552 -2.709885301128 1.814900081936
H 1.577515915448 -2.190120801128 2.102316181936
C -0.902199484552 -0.362655301128 0.556971081936
O -1.936656384552 -0.672539801128 1.131004981936
N -0.929419984552 0.528768898872 -0.521091718064
H -1.835134084552 0.916983898872 -0.747625718064
C 0.134741815448 1.047979698872 -1.225425618064
O 0.026484115448 1.889856498872 -2.102158018064
H 2.151600515448 0.891138298872 -1.294507418064
No warranty of fitness for a particular purpose.
S22-15-monoA-CP for XYZ
30
0 1
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
Gh 1.275520229478 -0.647969875959 -1.977870947247
Gh 1.413112929478 -1.553755575959 -0.955027247247
Gh 2.425936529478 -1.867148575959 -0.746838347247
Gh 0.357657229478 -2.024020475959 -0.253018047247
Gh 0.482188829478 -3.018019975959 0.852161552753
Gh 0.175830129478 -2.575677075959 1.798667552753
Gh -0.160109470522 -3.877111775959 0.663989252753
Gh 1.511303929478 -3.357347275959 0.951405352753
Gh -0.968411470522 -1.529881775959 -0.593939747247
Gh -2.002868370522 -1.839766275959 -0.019905847247
Gh -0.995631970522 -0.638457575959 -1.672002547247
Gh -1.901346070522 -0.250242575959 -1.898536547247
Gh 0.068529829478 -0.119246775959 -2.376336447247
Gh -0.039727870522 0.722630024041 -3.253068847247
Gh 2.085388529478 -0.276088175959 -2.445418247247
0 1
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
Gh 1.275520229478 -0.647969875959 -1.977870947247
Gh 1.413112929478 -1.553755575959 -0.955027247247
Gh 2.425936529478 -1.867148575959 -0.746838347247
Gh 0.357657229478 -2.024020475959 -0.253018047247
Gh 0.482188829478 -3.018019975959 0.852161552753
Gh 0.175830129478 -2.575677075959 1.798667552753
Gh -0.160109470522 -3.877111775959 0.663989252753
Gh 1.511303929478 -3.357347275959 0.951405352753
Gh -0.968411470522 -1.529881775959 -0.593939747247
Gh -2.002868370522 -1.839766275959 -0.019905847247
Gh -0.995631970522 -0.638457575959 -1.672002547247
Gh -1.901346070522 -0.250242575959 -1.898536547247
Gh 0.068529829478 -0.119246775959 -2.376336447247
Gh -0.039727870522 0.722630024041 -3.253068847247
Gh 2.085388529478 -0.276088175959 -2.445418247247
No warranty of fitness for a particular purpose.
S22-15-monoB-CP for XYZ
30
0 1
Gh 0.279361029478 2.406768724041 -0.605712247247
Gh -1.084797370522 2.445675524041 -0.551121347247
Gh -1.659380670522 3.022958824041 -1.256051047247
Gh -1.597652070522 1.717917124041 0.428793752753
Gh -0.489665870522 1.171365224041 1.030230452753
Gh -0.346076970522 0.291400424041 2.117273752753
Gh -1.418649370522 -0.167847275959 2.810183552753
Gh -1.238815370522 -0.959550775959 3.404797252753
Gh -2.291813770522 -0.178892875959 2.307401352753
Gh 0.885822629478 -0.070146875959 2.491988852753
Gh 1.935294429478 0.407217224041 1.796841652753
Gh 2.906092629478 0.078770824041 2.145857552753
Gh 1.941037129478 1.224131324041 0.740259652753
Gh 0.695278229478 1.577915224041 0.406437852753
Gh 0.861066929478 2.829733924041 -1.310410747247
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
0 1
Gh 0.279361029478 2.406768724041 -0.605712247247
Gh -1.084797370522 2.445675524041 -0.551121347247
Gh -1.659380670522 3.022958824041 -1.256051047247
Gh -1.597652070522 1.717917124041 0.428793752753
Gh -0.489665870522 1.171365224041 1.030230452753
Gh -0.346076970522 0.291400424041 2.117273752753
Gh -1.418649370522 -0.167847275959 2.810183552753
Gh -1.238815370522 -0.959550775959 3.404797252753
Gh -2.291813770522 -0.178892875959 2.307401352753
Gh 0.885822629478 -0.070146875959 2.491988852753
Gh 1.935294429478 0.407217224041 1.796841652753
Gh 2.906092629478 0.078770824041 2.145857552753
Gh 1.941037129478 1.224131324041 0.740259652753
Gh 0.695278229478 1.577915224041 0.406437852753
Gh 0.861066929478 2.829733924041 -1.310410747247
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
No warranty of fitness for a particular purpose.
S22-15-dimer for Q-Chem
0 1
--
0 1
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
--
0 1
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
No warranty of fitness for a particular purpose.
S22-15-monoA-unCP for Q-Chem
0 1
N 0.217567065998 1.317425924501 -1.679828069427
C -1.146591334002 1.356332724501 -1.625237169427
H -1.721174634002 1.933616024501 -2.330166869427
N -1.659446034002 0.628574324501 -0.645322069427
C -0.551459834002 0.082022424501 -0.043885369427
C -0.407870934002 -0.797942375499 1.043157930573
N -1.480443334002 -1.257190075499 1.736067730573
H -1.300609334002 -2.048893575499 2.330681430573
H -2.353607734002 -1.268235675499 1.233285530573
N 0.824028665998 -1.159489675499 1.417873030573
C 1.873500465998 -0.682125575499 0.722725830573
H 2.844298665998 -1.010571975499 1.071741730573
N 1.879243165998 0.134788524501 -0.333856169427
C 0.633484265998 0.488572424501 -0.667677969427
H 0.799272965998 1.740391124501 -2.384526569427
No warranty of fitness for a particular purpose.
S22-15-monoB-unCP for Q-Chem
0 1
N 1.341732215448 0.519256598872 -0.826960118064
C 1.479324915448 -0.386529101128 0.195883581936
H 2.492148515448 -0.699922101128 0.404072481936
C 0.423869215448 -0.856794001128 0.897892781936
C 0.548400815448 -1.850793501128 2.003072381936
H 0.242042115448 -1.408450601128 2.949578381936
H -0.093897484552 -2.709885301128 1.814900081936
H 1.577515915448 -2.190120801128 2.102316181936
C -0.902199484552 -0.362655301128 0.556971081936
O -1.936656384552 -0.672539801128 1.131004981936
N -0.929419984552 0.528768898872 -0.521091718064
H -1.835134084552 0.916983898872 -0.747625718064
C 0.134741815448 1.047979698872 -1.225425618064
O 0.026484115448 1.889856498872 -2.102158018064
H 2.151600515448 0.891138298872 -1.294507418064
No warranty of fitness for a particular purpose.
S22-15-monoA-CP for Q-Chem
0 1
--
0 1
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
--
0 1
@N 1.275520229478 -0.647969875959 -1.977870947247
@C 1.413112929478 -1.553755575959 -0.955027247247
@H 2.425936529478 -1.867148575959 -0.746838347247
@C 0.357657229478 -2.024020475959 -0.253018047247
@C 0.482188829478 -3.018019975959 0.852161552753
@H 0.175830129478 -2.575677075959 1.798667552753
@H -0.160109470522 -3.877111775959 0.663989252753
@H 1.511303929478 -3.357347275959 0.951405352753
@C -0.968411470522 -1.529881775959 -0.593939747247
@O -2.002868370522 -1.839766275959 -0.019905847247
@N -0.995631970522 -0.638457575959 -1.672002547247
@H -1.901346070522 -0.250242575959 -1.898536547247
@C 0.068529829478 -0.119246775959 -2.376336447247
@O -0.039727870522 0.722630024041 -3.253068847247
@H 2.085388529478 -0.276088175959 -2.445418247247
No warranty of fitness for a particular purpose.
S22-15-monoB-CP for Q-Chem
0 1
--
0 1
@N 0.279361029478 2.406768724041 -0.605712247247
@C -1.084797370522 2.445675524041 -0.551121347247
@H -1.659380670522 3.022958824041 -1.256051047247
@N -1.597652070522 1.717917124041 0.428793752753
@C -0.489665870522 1.171365224041 1.030230452753
@C -0.346076970522 0.291400424041 2.117273752753
@N -1.418649370522 -0.167847275959 2.810183552753
@H -1.238815370522 -0.959550775959 3.404797252753
@H -2.291813770522 -0.178892875959 2.307401352753
@N 0.885822629478 -0.070146875959 2.491988852753
@C 1.935294429478 0.407217224041 1.796841652753
@H 2.906092629478 0.078770824041 2.145857552753
@N 1.941037129478 1.224131324041 0.740259652753
@C 0.695278229478 1.577915224041 0.406437852753
@H 0.861066929478 2.829733924041 -1.310410747247
--
0 1
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
No warranty of fitness for a particular purpose.
S22-15-dimer for Molpro
angstrom
geometry={
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
}
SET,CHARGE=0
SET,SPIN=0
geometry={
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
}
SET,CHARGE=0
SET,SPIN=0
No warranty of fitness for a particular purpose.
S22-15-monoA-unCP for Molpro
angstrom
geometry={
N 0.217567065998 1.317425924501 -1.679828069427
C -1.146591334002 1.356332724501 -1.625237169427
H -1.721174634002 1.933616024501 -2.330166869427
N -1.659446034002 0.628574324501 -0.645322069427
C -0.551459834002 0.082022424501 -0.043885369427
C -0.407870934002 -0.797942375499 1.043157930573
N -1.480443334002 -1.257190075499 1.736067730573
H -1.300609334002 -2.048893575499 2.330681430573
H -2.353607734002 -1.268235675499 1.233285530573
N 0.824028665998 -1.159489675499 1.417873030573
C 1.873500465998 -0.682125575499 0.722725830573
H 2.844298665998 -1.010571975499 1.071741730573
N 1.879243165998 0.134788524501 -0.333856169427
C 0.633484265998 0.488572424501 -0.667677969427
H 0.799272965998 1.740391124501 -2.384526569427
}
SET,CHARGE=0
SET,SPIN=0
geometry={
N 0.217567065998 1.317425924501 -1.679828069427
C -1.146591334002 1.356332724501 -1.625237169427
H -1.721174634002 1.933616024501 -2.330166869427
N -1.659446034002 0.628574324501 -0.645322069427
C -0.551459834002 0.082022424501 -0.043885369427
C -0.407870934002 -0.797942375499 1.043157930573
N -1.480443334002 -1.257190075499 1.736067730573
H -1.300609334002 -2.048893575499 2.330681430573
H -2.353607734002 -1.268235675499 1.233285530573
N 0.824028665998 -1.159489675499 1.417873030573
C 1.873500465998 -0.682125575499 0.722725830573
H 2.844298665998 -1.010571975499 1.071741730573
N 1.879243165998 0.134788524501 -0.333856169427
C 0.633484265998 0.488572424501 -0.667677969427
H 0.799272965998 1.740391124501 -2.384526569427
}
SET,CHARGE=0
SET,SPIN=0
No warranty of fitness for a particular purpose.
S22-15-monoB-unCP for Molpro
angstrom
geometry={
N 1.341732215448 0.519256598872 -0.826960118064
C 1.479324915448 -0.386529101128 0.195883581936
H 2.492148515448 -0.699922101128 0.404072481936
C 0.423869215448 -0.856794001128 0.897892781936
C 0.548400815448 -1.850793501128 2.003072381936
H 0.242042115448 -1.408450601128 2.949578381936
H -0.093897484552 -2.709885301128 1.814900081936
H 1.577515915448 -2.190120801128 2.102316181936
C -0.902199484552 -0.362655301128 0.556971081936
O -1.936656384552 -0.672539801128 1.131004981936
N -0.929419984552 0.528768898872 -0.521091718064
H -1.835134084552 0.916983898872 -0.747625718064
C 0.134741815448 1.047979698872 -1.225425618064
O 0.026484115448 1.889856498872 -2.102158018064
H 2.151600515448 0.891138298872 -1.294507418064
}
SET,CHARGE=0
SET,SPIN=0
geometry={
N 1.341732215448 0.519256598872 -0.826960118064
C 1.479324915448 -0.386529101128 0.195883581936
H 2.492148515448 -0.699922101128 0.404072481936
C 0.423869215448 -0.856794001128 0.897892781936
C 0.548400815448 -1.850793501128 2.003072381936
H 0.242042115448 -1.408450601128 2.949578381936
H -0.093897484552 -2.709885301128 1.814900081936
H 1.577515915448 -2.190120801128 2.102316181936
C -0.902199484552 -0.362655301128 0.556971081936
O -1.936656384552 -0.672539801128 1.131004981936
N -0.929419984552 0.528768898872 -0.521091718064
H -1.835134084552 0.916983898872 -0.747625718064
C 0.134741815448 1.047979698872 -1.225425618064
O 0.026484115448 1.889856498872 -2.102158018064
H 2.151600515448 0.891138298872 -1.294507418064
}
SET,CHARGE=0
SET,SPIN=0
No warranty of fitness for a particular purpose.
S22-15-monoA-CP for Molpro
angstrom
geometry={
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
}
SET,CHARGE=0
SET,SPIN=0
dummy,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30
geometry={
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
}
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.
S22-15-monoB-CP for Molpro
angstrom
geometry={
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
}
SET,CHARGE=0
SET,SPIN=0
dummy,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15
geometry={
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
}
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.
S22-15-dimer for Cfour
auto-generated by qcdb from molecule
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-15-monoA-unCP for Cfour
auto-generated by qcdb from molecule
N 0.217567065998 1.317425924501 -1.679828069427
C -1.146591334002 1.356332724501 -1.625237169427
H -1.721174634002 1.933616024501 -2.330166869427
N -1.659446034002 0.628574324501 -0.645322069427
C -0.551459834002 0.082022424501 -0.043885369427
C -0.407870934002 -0.797942375499 1.043157930573
N -1.480443334002 -1.257190075499 1.736067730573
H -1.300609334002 -2.048893575499 2.330681430573
H -2.353607734002 -1.268235675499 1.233285530573
N 0.824028665998 -1.159489675499 1.417873030573
C 1.873500465998 -0.682125575499 0.722725830573
H 2.844298665998 -1.010571975499 1.071741730573
N 1.879243165998 0.134788524501 -0.333856169427
C 0.633484265998 0.488572424501 -0.667677969427
H 0.799272965998 1.740391124501 -2.384526569427
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
N 0.217567065998 1.317425924501 -1.679828069427
C -1.146591334002 1.356332724501 -1.625237169427
H -1.721174634002 1.933616024501 -2.330166869427
N -1.659446034002 0.628574324501 -0.645322069427
C -0.551459834002 0.082022424501 -0.043885369427
C -0.407870934002 -0.797942375499 1.043157930573
N -1.480443334002 -1.257190075499 1.736067730573
H -1.300609334002 -2.048893575499 2.330681430573
H -2.353607734002 -1.268235675499 1.233285530573
N 0.824028665998 -1.159489675499 1.417873030573
C 1.873500465998 -0.682125575499 0.722725830573
H 2.844298665998 -1.010571975499 1.071741730573
N 1.879243165998 0.134788524501 -0.333856169427
C 0.633484265998 0.488572424501 -0.667677969427
H 0.799272965998 1.740391124501 -2.384526569427
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-15-monoB-unCP for Cfour
auto-generated by qcdb from molecule
N 1.341732215448 0.519256598872 -0.826960118064
C 1.479324915448 -0.386529101128 0.195883581936
H 2.492148515448 -0.699922101128 0.404072481936
C 0.423869215448 -0.856794001128 0.897892781936
C 0.548400815448 -1.850793501128 2.003072381936
H 0.242042115448 -1.408450601128 2.949578381936
H -0.093897484552 -2.709885301128 1.814900081936
H 1.577515915448 -2.190120801128 2.102316181936
C -0.902199484552 -0.362655301128 0.556971081936
O -1.936656384552 -0.672539801128 1.131004981936
N -0.929419984552 0.528768898872 -0.521091718064
H -1.835134084552 0.916983898872 -0.747625718064
C 0.134741815448 1.047979698872 -1.225425618064
O 0.026484115448 1.889856498872 -2.102158018064
H 2.151600515448 0.891138298872 -1.294507418064
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
N 1.341732215448 0.519256598872 -0.826960118064
C 1.479324915448 -0.386529101128 0.195883581936
H 2.492148515448 -0.699922101128 0.404072481936
C 0.423869215448 -0.856794001128 0.897892781936
C 0.548400815448 -1.850793501128 2.003072381936
H 0.242042115448 -1.408450601128 2.949578381936
H -0.093897484552 -2.709885301128 1.814900081936
H 1.577515915448 -2.190120801128 2.102316181936
C -0.902199484552 -0.362655301128 0.556971081936
O -1.936656384552 -0.672539801128 1.131004981936
N -0.929419984552 0.528768898872 -0.521091718064
H -1.835134084552 0.916983898872 -0.747625718064
C 0.134741815448 1.047979698872 -1.225425618064
O 0.026484115448 1.889856498872 -2.102158018064
H 2.151600515448 0.891138298872 -1.294507418064
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-15-monoA-CP for Cfour
auto-generated by qcdb from molecule
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
GH 1.275520229478 -0.647969875959 -1.977870947247
GH 1.413112929478 -1.553755575959 -0.955027247247
GH 2.425936529478 -1.867148575959 -0.746838347247
GH 0.357657229478 -2.024020475959 -0.253018047247
GH 0.482188829478 -3.018019975959 0.852161552753
GH 0.175830129478 -2.575677075959 1.798667552753
GH -0.160109470522 -3.877111775959 0.663989252753
GH 1.511303929478 -3.357347275959 0.951405352753
GH -0.968411470522 -1.529881775959 -0.593939747247
GH -2.002868370522 -1.839766275959 -0.019905847247
GH -0.995631970522 -0.638457575959 -1.672002547247
GH -1.901346070522 -0.250242575959 -1.898536547247
GH 0.068529829478 -0.119246775959 -2.376336447247
GH -0.039727870522 0.722630024041 -3.253068847247
GH 2.085388529478 -0.276088175959 -2.445418247247
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
N 0.279361029478 2.406768724041 -0.605712247247
C -1.084797370522 2.445675524041 -0.551121347247
H -1.659380670522 3.022958824041 -1.256051047247
N -1.597652070522 1.717917124041 0.428793752753
C -0.489665870522 1.171365224041 1.030230452753
C -0.346076970522 0.291400424041 2.117273752753
N -1.418649370522 -0.167847275959 2.810183552753
H -1.238815370522 -0.959550775959 3.404797252753
H -2.291813770522 -0.178892875959 2.307401352753
N 0.885822629478 -0.070146875959 2.491988852753
C 1.935294429478 0.407217224041 1.796841652753
H 2.906092629478 0.078770824041 2.145857552753
N 1.941037129478 1.224131324041 0.740259652753
C 0.695278229478 1.577915224041 0.406437852753
H 0.861066929478 2.829733924041 -1.310410747247
GH 1.275520229478 -0.647969875959 -1.977870947247
GH 1.413112929478 -1.553755575959 -0.955027247247
GH 2.425936529478 -1.867148575959 -0.746838347247
GH 0.357657229478 -2.024020475959 -0.253018047247
GH 0.482188829478 -3.018019975959 0.852161552753
GH 0.175830129478 -2.575677075959 1.798667552753
GH -0.160109470522 -3.877111775959 0.663989252753
GH 1.511303929478 -3.357347275959 0.951405352753
GH -0.968411470522 -1.529881775959 -0.593939747247
GH -2.002868370522 -1.839766275959 -0.019905847247
GH -0.995631970522 -0.638457575959 -1.672002547247
GH -1.901346070522 -0.250242575959 -1.898536547247
GH 0.068529829478 -0.119246775959 -2.376336447247
GH -0.039727870522 0.722630024041 -3.253068847247
GH 2.085388529478 -0.276088175959 -2.445418247247
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-15-monoB-CP for Cfour
auto-generated by qcdb from molecule
GH 0.279361029478 2.406768724041 -0.605712247247
GH -1.084797370522 2.445675524041 -0.551121347247
GH -1.659380670522 3.022958824041 -1.256051047247
GH -1.597652070522 1.717917124041 0.428793752753
GH -0.489665870522 1.171365224041 1.030230452753
GH -0.346076970522 0.291400424041 2.117273752753
GH -1.418649370522 -0.167847275959 2.810183552753
GH -1.238815370522 -0.959550775959 3.404797252753
GH -2.291813770522 -0.178892875959 2.307401352753
GH 0.885822629478 -0.070146875959 2.491988852753
GH 1.935294429478 0.407217224041 1.796841652753
GH 2.906092629478 0.078770824041 2.145857552753
GH 1.941037129478 1.224131324041 0.740259652753
GH 0.695278229478 1.577915224041 0.406437852753
GH 0.861066929478 2.829733924041 -1.310410747247
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
GH 0.279361029478 2.406768724041 -0.605712247247
GH -1.084797370522 2.445675524041 -0.551121347247
GH -1.659380670522 3.022958824041 -1.256051047247
GH -1.597652070522 1.717917124041 0.428793752753
GH -0.489665870522 1.171365224041 1.030230452753
GH -0.346076970522 0.291400424041 2.117273752753
GH -1.418649370522 -0.167847275959 2.810183552753
GH -1.238815370522 -0.959550775959 3.404797252753
GH -2.291813770522 -0.178892875959 2.307401352753
GH 0.885822629478 -0.070146875959 2.491988852753
GH 1.935294429478 0.407217224041 1.796841652753
GH 2.906092629478 0.078770824041 2.145857552753
GH 1.941037129478 1.224131324041 0.740259652753
GH 0.695278229478 1.577915224041 0.406437852753
GH 0.861066929478 2.829733924041 -1.310410747247
N 1.275520229478 -0.647969875959 -1.977870947247
C 1.413112929478 -1.553755575959 -0.955027247247
H 2.425936529478 -1.867148575959 -0.746838347247
C 0.357657229478 -2.024020475959 -0.253018047247
C 0.482188829478 -3.018019975959 0.852161552753
H 0.175830129478 -2.575677075959 1.798667552753
H -0.160109470522 -3.877111775959 0.663989252753
H 1.511303929478 -3.357347275959 0.951405352753
C -0.968411470522 -1.529881775959 -0.593939747247
O -2.002868370522 -1.839766275959 -0.019905847247
N -0.995631970522 -0.638457575959 -1.672002547247
H -1.901346070522 -0.250242575959 -1.898536547247
C 0.068529829478 -0.119246775959 -2.376336447247
O -0.039727870522 0.722630024041 -3.253068847247
H 2.085388529478 -0.276088175959 -2.445418247247
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-15-dimer for NumPy
array([[ 7. , 0.27936103, 2.40676872, -0.60571225],
[ 6. , -1.08479737, 2.44567552, -0.55112135],
[ 1. , -1.65938067, 3.02295882, -1.25605105],
[ 7. , -1.59765207, 1.71791712, 0.42879375],
[ 6. , -0.48966587, 1.17136522, 1.03023045],
[ 6. , -0.34607697, 0.29140042, 2.11727375],
[ 7. , -1.41864937, -0.16784728, 2.81018355],
[ 1. , -1.23881537, -0.95955078, 3.40479725],
[ 1. , -2.29181377, -0.17889288, 2.30740135],
[ 7. , 0.88582263, -0.07014688, 2.49198885],
[ 6. , 1.93529443, 0.40721722, 1.79684165],
[ 1. , 2.90609263, 0.07877082, 2.14585755],
[ 7. , 1.94103713, 1.22413132, 0.74025965],
[ 6. , 0.69527823, 1.57791522, 0.40643785],
[ 1. , 0.86106693, 2.82973392, -1.31041075],
[ 7. , 1.27552023, -0.64796988, -1.97787095],
[ 6. , 1.41311293, -1.55375558, -0.95502725],
[ 1. , 2.42593653, -1.86714858, -0.74683835],
[ 6. , 0.35765723, -2.02402048, -0.25301805],
[ 6. , 0.48218883, -3.01801998, 0.85216155],
[ 1. , 0.17583013, -2.57567708, 1.79866755],
[ 1. , -0.16010947, -3.87711178, 0.66398925],
[ 1. , 1.51130393, -3.35734728, 0.95140535],
[ 6. , -0.96841147, -1.52988178, -0.59393975],
[ 8. , -2.00286837, -1.83976628, -0.01990585],
[ 7. , -0.99563197, -0.63845758, -1.67200255],
[ 1. , -1.90134607, -0.25024258, -1.89853655],
[ 6. , 0.06852983, -0.11924678, -2.37633645],
[ 8. , -0.03972787, 0.72263002, -3.25306885],
[ 1. , 2.08538853, -0.27608818, -2.44541825]])
[ 6. , -1.08479737, 2.44567552, -0.55112135],
[ 1. , -1.65938067, 3.02295882, -1.25605105],
[ 7. , -1.59765207, 1.71791712, 0.42879375],
[ 6. , -0.48966587, 1.17136522, 1.03023045],
[ 6. , -0.34607697, 0.29140042, 2.11727375],
[ 7. , -1.41864937, -0.16784728, 2.81018355],
[ 1. , -1.23881537, -0.95955078, 3.40479725],
[ 1. , -2.29181377, -0.17889288, 2.30740135],
[ 7. , 0.88582263, -0.07014688, 2.49198885],
[ 6. , 1.93529443, 0.40721722, 1.79684165],
[ 1. , 2.90609263, 0.07877082, 2.14585755],
[ 7. , 1.94103713, 1.22413132, 0.74025965],
[ 6. , 0.69527823, 1.57791522, 0.40643785],
[ 1. , 0.86106693, 2.82973392, -1.31041075],
[ 7. , 1.27552023, -0.64796988, -1.97787095],
[ 6. , 1.41311293, -1.55375558, -0.95502725],
[ 1. , 2.42593653, -1.86714858, -0.74683835],
[ 6. , 0.35765723, -2.02402048, -0.25301805],
[ 6. , 0.48218883, -3.01801998, 0.85216155],
[ 1. , 0.17583013, -2.57567708, 1.79866755],
[ 1. , -0.16010947, -3.87711178, 0.66398925],
[ 1. , 1.51130393, -3.35734728, 0.95140535],
[ 6. , -0.96841147, -1.52988178, -0.59393975],
[ 8. , -2.00286837, -1.83976628, -0.01990585],
[ 7. , -0.99563197, -0.63845758, -1.67200255],
[ 1. , -1.90134607, -0.25024258, -1.89853655],
[ 6. , 0.06852983, -0.11924678, -2.37633645],
[ 8. , -0.03972787, 0.72263002, -3.25306885],
[ 1. , 2.08538853, -0.27608818, -2.44541825]])
No warranty of fitness for a particular purpose.
S22-15-monoA-unCP for NumPy
array([[ 7. , 0.21756707, 1.31742592, -1.67982807],
[ 6. , -1.14659133, 1.35633272, -1.62523717],
[ 1. , -1.72117463, 1.93361602, -2.33016687],
[ 7. , -1.65944603, 0.62857432, -0.64532207],
[ 6. , -0.55145983, 0.08202242, -0.04388537],
[ 6. , -0.40787093, -0.79794238, 1.04315793],
[ 7. , -1.48044333, -1.25719008, 1.73606773],
[ 1. , -1.30060933, -2.04889358, 2.33068143],
[ 1. , -2.35360773, -1.26823568, 1.23328553],
[ 7. , 0.82402867, -1.15948968, 1.41787303],
[ 6. , 1.87350047, -0.68212558, 0.72272583],
[ 1. , 2.84429867, -1.01057198, 1.07174173],
[ 7. , 1.87924317, 0.13478852, -0.33385617],
[ 6. , 0.63348427, 0.48857242, -0.66767797],
[ 1. , 0.79927297, 1.74039112, -2.38452657]])
[ 6. , -1.14659133, 1.35633272, -1.62523717],
[ 1. , -1.72117463, 1.93361602, -2.33016687],
[ 7. , -1.65944603, 0.62857432, -0.64532207],
[ 6. , -0.55145983, 0.08202242, -0.04388537],
[ 6. , -0.40787093, -0.79794238, 1.04315793],
[ 7. , -1.48044333, -1.25719008, 1.73606773],
[ 1. , -1.30060933, -2.04889358, 2.33068143],
[ 1. , -2.35360773, -1.26823568, 1.23328553],
[ 7. , 0.82402867, -1.15948968, 1.41787303],
[ 6. , 1.87350047, -0.68212558, 0.72272583],
[ 1. , 2.84429867, -1.01057198, 1.07174173],
[ 7. , 1.87924317, 0.13478852, -0.33385617],
[ 6. , 0.63348427, 0.48857242, -0.66767797],
[ 1. , 0.79927297, 1.74039112, -2.38452657]])
No warranty of fitness for a particular purpose.
S22-15-monoB-unCP for NumPy
array([[ 7. , 1.34173222, 0.5192566 , -0.82696012],
[ 6. , 1.47932492, -0.3865291 , 0.19588358],
[ 1. , 2.49214852, -0.6999221 , 0.40407248],
[ 6. , 0.42386922, -0.856794 , 0.89789278],
[ 6. , 0.54840082, -1.8507935 , 2.00307238],
[ 1. , 0.24204212, -1.4084506 , 2.94957838],
[ 1. , -0.09389748, -2.7098853 , 1.81490008],
[ 1. , 1.57751592, -2.1901208 , 2.10231618],
[ 6. , -0.90219948, -0.3626553 , 0.55697108],
[ 8. , -1.93665638, -0.6725398 , 1.13100498],
[ 7. , -0.92941998, 0.5287689 , -0.52109172],
[ 1. , -1.83513408, 0.9169839 , -0.74762572],
[ 6. , 0.13474182, 1.0479797 , -1.22542562],
[ 8. , 0.02648412, 1.8898565 , -2.10215802],
[ 1. , 2.15160052, 0.8911383 , -1.29450742]])
[ 6. , 1.47932492, -0.3865291 , 0.19588358],
[ 1. , 2.49214852, -0.6999221 , 0.40407248],
[ 6. , 0.42386922, -0.856794 , 0.89789278],
[ 6. , 0.54840082, -1.8507935 , 2.00307238],
[ 1. , 0.24204212, -1.4084506 , 2.94957838],
[ 1. , -0.09389748, -2.7098853 , 1.81490008],
[ 1. , 1.57751592, -2.1901208 , 2.10231618],
[ 6. , -0.90219948, -0.3626553 , 0.55697108],
[ 8. , -1.93665638, -0.6725398 , 1.13100498],
[ 7. , -0.92941998, 0.5287689 , -0.52109172],
[ 1. , -1.83513408, 0.9169839 , -0.74762572],
[ 6. , 0.13474182, 1.0479797 , -1.22542562],
[ 8. , 0.02648412, 1.8898565 , -2.10215802],
[ 1. , 2.15160052, 0.8911383 , -1.29450742]])
No warranty of fitness for a particular purpose.
S22-15-monoA-CP for NumPy
array([[ 7. , 0.27936103, 2.40676872, -0.60571225],
[ 6. , -1.08479737, 2.44567552, -0.55112135],
[ 1. , -1.65938067, 3.02295882, -1.25605105],
[ 7. , -1.59765207, 1.71791712, 0.42879375],
[ 6. , -0.48966587, 1.17136522, 1.03023045],
[ 6. , -0.34607697, 0.29140042, 2.11727375],
[ 7. , -1.41864937, -0.16784728, 2.81018355],
[ 1. , -1.23881537, -0.95955078, 3.40479725],
[ 1. , -2.29181377, -0.17889288, 2.30740135],
[ 7. , 0.88582263, -0.07014688, 2.49198885],
[ 6. , 1.93529443, 0.40721722, 1.79684165],
[ 1. , 2.90609263, 0.07877082, 2.14585755],
[ 7. , 1.94103713, 1.22413132, 0.74025965],
[ 6. , 0.69527823, 1.57791522, 0.40643785],
[ 1. , 0.86106693, 2.82973392, -1.31041075],
[ 0. , 1.27552023, -0.64796988, -1.97787095],
[ 0. , 1.41311293, -1.55375558, -0.95502725],
[ 0. , 2.42593653, -1.86714858, -0.74683835],
[ 0. , 0.35765723, -2.02402048, -0.25301805],
[ 0. , 0.48218883, -3.01801998, 0.85216155],
[ 0. , 0.17583013, -2.57567708, 1.79866755],
[ 0. , -0.16010947, -3.87711178, 0.66398925],
[ 0. , 1.51130393, -3.35734728, 0.95140535],
[ 0. , -0.96841147, -1.52988178, -0.59393975],
[ 0. , -2.00286837, -1.83976628, -0.01990585],
[ 0. , -0.99563197, -0.63845758, -1.67200255],
[ 0. , -1.90134607, -0.25024258, -1.89853655],
[ 0. , 0.06852983, -0.11924678, -2.37633645],
[ 0. , -0.03972787, 0.72263002, -3.25306885],
[ 0. , 2.08538853, -0.27608818, -2.44541825]])
[ 6. , -1.08479737, 2.44567552, -0.55112135],
[ 1. , -1.65938067, 3.02295882, -1.25605105],
[ 7. , -1.59765207, 1.71791712, 0.42879375],
[ 6. , -0.48966587, 1.17136522, 1.03023045],
[ 6. , -0.34607697, 0.29140042, 2.11727375],
[ 7. , -1.41864937, -0.16784728, 2.81018355],
[ 1. , -1.23881537, -0.95955078, 3.40479725],
[ 1. , -2.29181377, -0.17889288, 2.30740135],
[ 7. , 0.88582263, -0.07014688, 2.49198885],
[ 6. , 1.93529443, 0.40721722, 1.79684165],
[ 1. , 2.90609263, 0.07877082, 2.14585755],
[ 7. , 1.94103713, 1.22413132, 0.74025965],
[ 6. , 0.69527823, 1.57791522, 0.40643785],
[ 1. , 0.86106693, 2.82973392, -1.31041075],
[ 0. , 1.27552023, -0.64796988, -1.97787095],
[ 0. , 1.41311293, -1.55375558, -0.95502725],
[ 0. , 2.42593653, -1.86714858, -0.74683835],
[ 0. , 0.35765723, -2.02402048, -0.25301805],
[ 0. , 0.48218883, -3.01801998, 0.85216155],
[ 0. , 0.17583013, -2.57567708, 1.79866755],
[ 0. , -0.16010947, -3.87711178, 0.66398925],
[ 0. , 1.51130393, -3.35734728, 0.95140535],
[ 0. , -0.96841147, -1.52988178, -0.59393975],
[ 0. , -2.00286837, -1.83976628, -0.01990585],
[ 0. , -0.99563197, -0.63845758, -1.67200255],
[ 0. , -1.90134607, -0.25024258, -1.89853655],
[ 0. , 0.06852983, -0.11924678, -2.37633645],
[ 0. , -0.03972787, 0.72263002, -3.25306885],
[ 0. , 2.08538853, -0.27608818, -2.44541825]])
No warranty of fitness for a particular purpose.
S22-15-monoB-CP for NumPy
array([[ 0. , 0.27936103, 2.40676872, -0.60571225],
[ 0. , -1.08479737, 2.44567552, -0.55112135],
[ 0. , -1.65938067, 3.02295882, -1.25605105],
[ 0. , -1.59765207, 1.71791712, 0.42879375],
[ 0. , -0.48966587, 1.17136522, 1.03023045],
[ 0. , -0.34607697, 0.29140042, 2.11727375],
[ 0. , -1.41864937, -0.16784728, 2.81018355],
[ 0. , -1.23881537, -0.95955078, 3.40479725],
[ 0. , -2.29181377, -0.17889288, 2.30740135],
[ 0. , 0.88582263, -0.07014688, 2.49198885],
[ 0. , 1.93529443, 0.40721722, 1.79684165],
[ 0. , 2.90609263, 0.07877082, 2.14585755],
[ 0. , 1.94103713, 1.22413132, 0.74025965],
[ 0. , 0.69527823, 1.57791522, 0.40643785],
[ 0. , 0.86106693, 2.82973392, -1.31041075],
[ 7. , 1.27552023, -0.64796988, -1.97787095],
[ 6. , 1.41311293, -1.55375558, -0.95502725],
[ 1. , 2.42593653, -1.86714858, -0.74683835],
[ 6. , 0.35765723, -2.02402048, -0.25301805],
[ 6. , 0.48218883, -3.01801998, 0.85216155],
[ 1. , 0.17583013, -2.57567708, 1.79866755],
[ 1. , -0.16010947, -3.87711178, 0.66398925],
[ 1. , 1.51130393, -3.35734728, 0.95140535],
[ 6. , -0.96841147, -1.52988178, -0.59393975],
[ 8. , -2.00286837, -1.83976628, -0.01990585],
[ 7. , -0.99563197, -0.63845758, -1.67200255],
[ 1. , -1.90134607, -0.25024258, -1.89853655],
[ 6. , 0.06852983, -0.11924678, -2.37633645],
[ 8. , -0.03972787, 0.72263002, -3.25306885],
[ 1. , 2.08538853, -0.27608818, -2.44541825]])
[ 0. , -1.08479737, 2.44567552, -0.55112135],
[ 0. , -1.65938067, 3.02295882, -1.25605105],
[ 0. , -1.59765207, 1.71791712, 0.42879375],
[ 0. , -0.48966587, 1.17136522, 1.03023045],
[ 0. , -0.34607697, 0.29140042, 2.11727375],
[ 0. , -1.41864937, -0.16784728, 2.81018355],
[ 0. , -1.23881537, -0.95955078, 3.40479725],
[ 0. , -2.29181377, -0.17889288, 2.30740135],
[ 0. , 0.88582263, -0.07014688, 2.49198885],
[ 0. , 1.93529443, 0.40721722, 1.79684165],
[ 0. , 2.90609263, 0.07877082, 2.14585755],
[ 0. , 1.94103713, 1.22413132, 0.74025965],
[ 0. , 0.69527823, 1.57791522, 0.40643785],
[ 0. , 0.86106693, 2.82973392, -1.31041075],
[ 7. , 1.27552023, -0.64796988, -1.97787095],
[ 6. , 1.41311293, -1.55375558, -0.95502725],
[ 1. , 2.42593653, -1.86714858, -0.74683835],
[ 6. , 0.35765723, -2.02402048, -0.25301805],
[ 6. , 0.48218883, -3.01801998, 0.85216155],
[ 1. , 0.17583013, -2.57567708, 1.79866755],
[ 1. , -0.16010947, -3.87711178, 0.66398925],
[ 1. , 1.51130393, -3.35734728, 0.95140535],
[ 6. , -0.96841147, -1.52988178, -0.59393975],
[ 8. , -2.00286837, -1.83976628, -0.01990585],
[ 7. , -0.99563197, -0.63845758, -1.67200255],
[ 1. , -1.90134607, -0.25024258, -1.89853655],
[ 6. , 0.06852983, -0.11924678, -2.37633645],
[ 8. , -0.03972787, 0.72263002, -3.25306885],
[ 1. , 2.08538853, -0.27608818, -2.44541825]])
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 | -10.6582 |
| Exchange | 18.2994 |
| Induction | -2.4872 |
| Dispersion | -17.6415 |
| Total | -12.4875 |
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.
