Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
128
cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q
Bq 0.29347535364827088 0.29347535364827088 2.1839124143614477 7.2146175928297415E-003
Bq 1.1489417684738310 0.31311178688976860 1.8771315408268345 7.7970871066439388E-003
Bq 0.31311178688976860 1.1489417684738312 1.8771315408268345 7.7442320723734113E-003
Bq 0.60848617619338352 0.60848617619338352 2.0496873290243842 7.5673669865313443E-003
Bq 2.1839124143614477 0.29347535364827088 0.29347535364827088 6.9769463196049054E-003
Bq 1.8771315408268345 0.31311178688976860 1.1489417684738310 7.7685177112227569E-003
Bq 1.8771315408268345 1.1489417684738312 0.31311178688976860 7.9261765902896783E-003
Bq 2.0496873290243842 0.60848617619338352 0.60848617619338352 7.5635353912867458E-003
Bq 0.29347535364827088 2.1839124143614477 0.29347535364827088 6.9579522251948167E-003
Bq 1.1489417684738310 1.8771315408268345 0.31311178688976860 7.7557330901210364E-003
Bq 0.31311178688976860 1.8771315408268345 1.1489417684738312 7.8383133440013512E-003
Bq 0.60848617619338352 2.0496873290243842 0.60848617619338352 7.4370781767329908E-003
Bq 1.5060779295582591 0.63654343150724413 1.5060779295582591 8.1348271289467273E-003
Bq 1.5060779295582591 1.5060779295582591 0.63654343150724413 8.2997509762585669E-003
Bq 0.63654343150724413 1.5060779295582591 1.5060779295582591 8.0824829508673035E-003
Bq 1.2834496484085385 1.2834496484085385 1.2834496484085385 8.5065793324532301E-003
Bq -0.29347535364827088 0.29347535364827088 2.1839124143614477 7.0764925397688973E-003
Bq -0.31311178688976860 1.1489417684738310 1.8771315408268345 7.7606247794541295E-003
Bq -1.1489417684738312 0.31311178688976860 1.8771315408268345 7.7113409603662723E-003
Bq -0.60848617619338352 0.60848617619338352 2.0496873290243842 7.4135623656717397E-003
Bq -0.29347535364827088 2.1839124143614477 0.29347535364827088 7.0103842676498985E-003
Bq -0.31311178688976860 1.8771315408268345 1.1489417684738310 7.9881669177466908E-003
Bq -1.1489417684738312 1.8771315408268345 0.31311178688976860 7.7368628015258827E-003
Bq -0.60848617619338352 2.0496873290243842 0.60848617619338352 7.5840560861800800E-003
Bq -2.1839124143614477 0.29347535364827088 0.29347535364827088 7.0120426991397257E-003
Bq -1.8771315408268345 1.1489417684738310 0.31311178688976860 7.7317132725741458E-003
Bq -1.8771315408268345 0.31311178688976860 1.1489417684738312 7.9442307651281414E-003
Bq -2.0496873290243842 0.60848617619338352 0.60848617619338352 7.5021134180834554E-003
Bq -0.63654343150724413 1.5060779295582591 1.5060779295582591 8.2252324817732730E-003
Bq -1.5060779295582591 1.5060779295582591 0.63654343150724413 8.0376818456404306E-003
Bq -1.5060779295582591 0.63654343150724413 1.5060779295582591 8.1310807916969118E-003
Bq -1.2834496484085385 1.2834496484085385 1.2834496484085385 8.3743121070252637E-003
Bq -0.29347535364827088 -0.29347535364827088 2.1839124143614477 7.0764966918008838E-003
Bq -1.1489417684738310 -0.31311178688976860 1.8771315408268345 7.7113363800661097E-003
Bq -0.31311178688976860 -1.1489417684738312 1.8771315408268345 7.7606435375815628E-003
Bq -0.60848617619338352 -0.60848617619338352 2.0496873290243842 7.4135712210966253E-003
Bq -2.1839124143614477 -0.29347535364827088 0.29347535364827088 7.0120419489821621E-003
Bq -1.8771315408268345 -0.31311178688976860 1.1489417684738310 7.9442105999092370E-003
Bq -1.8771315408268345 -1.1489417684738312 0.31311178688976860 7.7317259303421862E-003
Bq -2.0496873290243842 -0.60848617619338352 0.60848617619338352 7.5020988751479910E-003
Bq -0.29347535364827088 -2.1839124143614477 0.29347535364827088 7.0103945444263179E-003
Bq -1.1489417684738310 -1.8771315408268345 0.31311178688976860 7.7368939436126194E-003
Bq -0.31311178688976860 -1.8771315408268345 1.1489417684738312 7.9881738973011634E-003
Bq -0.60848617619338352 -2.0496873290243842 0.60848617619338352 7.5840731426709863E-003
Bq -1.5060779295582591 -0.63654343150724413 1.5060779295582591 8.1310619759976232E-003
Bq -1.5060779295582591 -1.5060779295582591 0.63654343150724413 8.0377109760184431E-003
Bq -0.63654343150724413 -1.5060779295582591 1.5060779295582591 8.2252651984193216E-003
Bq -1.2834496484085385 -1.2834496484085385 1.2834496484085385 8.3743357448880801E-003
Bq 0.29347535364827088 -0.29347535364827088 2.1839124143614477 7.2146210087894241E-003
Bq 0.31311178688976860 -1.1489417684738310 1.8771315408268345 7.7442389321023411E-003
Bq 1.1489417684738312 -0.31311178688976860 1.8771315408268345 7.7970899401354574E-003
Bq 0.60848617619338352 -0.60848617619338352 2.0496873290243842 7.5673731006144296E-003
Bq 0.29347535364827088 -2.1839124143614477 0.29347535364827088 6.9579620302286666E-003
Bq 0.31311178688976860 -1.8771315408268345 1.1489417684738310 7.8383027079707897E-003
Bq 1.1489417684738312 -1.8771315408268345 0.31311178688976860 7.7557591420301481E-003
Bq 0.60848617619338352 -2.0496873290243842 0.60848617619338352 7.4370846728248783E-003
Bq 2.1839124143614477 -0.29347535364827088 0.29347535364827088 6.9769387057532512E-003
Bq 1.8771315408268345 -1.1489417684738310 0.31311178688976860 7.9261756055926703E-003
Bq 1.8771315408268345 -0.31311178688976860 1.1489417684738312 7.7685093138246848E-003
Bq 2.0496873290243842 -0.60848617619338352 0.60848617619338352 7.5635185401630904E-003
Bq 0.63654343150724413 -1.5060779295582591 1.5060779295582591 8.0824864680419453E-003
Bq 1.5060779295582591 -1.5060779295582591 0.63654343150724413 8.2997710917965140E-003
Bq 1.5060779295582591 -0.63654343150724413 1.5060779295582591 8.1348281548346574E-003
Bq 1.2834496484085385 -1.2834496484085385 1.2834496484085385 8.5065959708072823E-003
Bq 0.29347535364827088 0.29347535364827088 -2.1839124143614477 7.0764944954731278E-003
Bq 1.1489417684738310 0.31311178688976860 -1.8771315408268345 7.7113297019315592E-003
Bq 0.31311178688976860 1.1489417684738312 -1.8771315408268345 7.7606312885831223E-003
Bq 0.60848617619338352 0.60848617619338352 -2.0496873290243842 7.4135634765860291E-003
Bq 2.1839124143614477 0.29347535364827088 -0.29347535364827088 7.0120287327713289E-003
Bq 1.8771315408268345 0.31311178688976860 -1.1489417684738310 7.9441991653924470E-003
Bq 1.8771315408268345 1.1489417684738312 -0.31311178688976860 7.7317024699368716E-003
Bq 2.0496873290243842 0.60848617619338352 -0.60848617619338352 7.5020818788560650E-003
Bq 0.29347535364827088 2.1839124143614477 -0.29347535364827088 7.0103692942180820E-003
Bq 1.1489417684738310 1.8771315408268345 -0.31311178688976860 7.7368655792255485E-003
Bq 0.31311178688976860 1.8771315408268345 -1.1489417684738312 7.9881535032154428E-003
Bq 0.60848617619338352 2.0496873290243842 -0.60848617619338352 7.5840477731109451E-003
Bq 1.5060779295582591 0.63654343150724413 -1.5060779295582591 8.1310480513790903E-003
Bq 1.5060779295582591 1.5060779295582591 -0.63654343150724413 8.0376846710991951E-003
Bq 0.63654343150724413 1.5060779295582591 -1.5060779295582591 8.2252468961436839E-003
Bq 1.2834496484085385 1.2834496484085385 -1.2834496484085385 8.3743141870272434E-003
Bq -0.29347535364827088 0.29347535364827088 -2.1839124143614477 7.2146217961525346E-003
Bq -0.31311178688976860 1.1489417684738310 -1.8771315408268345 7.7442296146755787E-003
Bq -1.1489417684738312 0.31311178688976860 -1.8771315408268345 7.7970954195700952E-003
Bq -0.60848617619338352 0.60848617619338352 -2.0496873290243842 7.5673715693232039E-003
Bq -0.29347535364827088 2.1839124143614477 -0.29347535364827088 6.9579395646524687E-003
Bq -0.31311178688976860 1.8771315408268345 -1.1489417684738310 7.8382848208057819E-003
Bq -1.1489417684738312 1.8771315408268345 -0.31311178688976860 7.7557422228159379E-003
Bq -0.60848617619338352 2.0496873290243842 -0.60848617619338352 7.4370647337050752E-003
Bq -2.1839124143614477 0.29347535364827088 -0.29347535364827088 6.9769463279363451E-003
Bq -1.8771315408268345 1.1489417684738310 -0.31311178688976860 7.9261715240896737E-003
Bq -1.8771315408268345 0.31311178688976860 -1.1489417684738312 7.7685177154950460E-003
Bq -2.0496873290243842 0.60848617619338352 -0.60848617619338352 7.5635230103051022E-003
Bq -0.63654343150724413 1.5060779295582591 -1.5060779295582591 8.0824740441476813E-003
Bq -1.5060779295582591 1.5060779295582591 -0.63654343150724413 8.2997608705482496E-003
Bq -1.5060779295582591 0.63654343150724413 -1.5060779295582591 8.1348311668343540E-003
Bq -1.2834496484085385 1.2834496484085385 -1.2834496484085385 8.5065886639285933E-003
Bq -0.29347535364827088 -0.29347535364827088 -2.1839124143614477 7.2146263406811526E-003
Bq -1.1489417684738310 -0.31311178688976860 -1.8771315408268345 7.7971010396207128E-003
Bq -0.31311178688976860 -1.1489417684738312 -1.8771315408268345 7.7442520025110938E-003
Bq -0.60848617619338352 -0.60848617619338352 -2.0496873290243842 7.5673820953286253E-003
Bq -2.1839124143614477 -0.29347535364827088 -0.29347535364827088 6.9769601444405827E-003
Bq -1.8771315408268345 -0.31311178688976860 -1.1489417684738310 7.7685328455588416E-003
Bq -1.8771315408268345 -1.1489417684738312 -0.31311178688976860 7.9261996464246899E-003
Bq -2.0496873290243842 -0.60848617619338352 -0.60848617619338352 7.5635527657908729E-003
Bq -0.29347535364827088 -2.1839124143614477 -0.29347535364827088 6.9579789762869914E-003
Bq -1.1489417684738310 -1.8771315408268345 -0.31311178688976860 7.7557626551321996E-003
Bq -0.31311178688976860 -1.8771315408268345 -1.1489417684738312 7.8383395676430573E-003
Bq -0.60848617619338352 -2.0496873290243842 -0.60848617619338352 7.4371069353706782E-003
Bq -1.5060779295582591 -0.63654343150724413 -1.5060779295582591 8.1348459631997525E-003
Bq -1.5060779295582591 -1.5060779295582591 -0.63654343150724413 8.2997781234790905E-003
Bq -0.63654343150724413 -1.5060779295582591 -1.5060779295582591 8.0825086495689910E-003
Bq -1.2834496484085385 -1.2834496484085385 -1.2834496484085385 8.5066051125508770E-003
Bq 0.29347535364827088 -0.29347535364827088 -2.1839124143614477 7.0764980710748418E-003
Bq 0.31311178688976860 -1.1489417684738310 -1.8771315408268345 7.7606404650103333E-003
Bq 1.1489417684738312 -0.31311178688976860 -1.8771315408268345 7.7113430856060317E-003
Bq 0.60848617619338352 -0.60848617619338352 -2.0496873290243842 7.4135704954034799E-003
Bq 0.29347535364827088 -2.1839124143614477 -0.29347535364827088 7.0104075012719065E-003
Bq 0.31311178688976860 -1.8771315408268345 -1.1489417684738310 7.9881884445998121E-003
Bq 1.1489417684738312 -1.8771315408268345 -0.31311178688976860 7.7368800621768373E-003
Bq 0.60848617619338352 -2.0496873290243842 -0.60848617619338352 7.5840770018682363E-003
Bq 2.1839124143614477 -0.29347535364827088 -0.29347535364827088 7.0120367536905485E-003
Bq 1.8771315408268345 -1.1489417684738310 -0.31311178688976860 7.7317192586804102E-003
Bq 1.8771315408268345 -0.31311178688976860 -1.1489417684738312 7.9442287043082517E-003
Bq 2.0496873290243842 -0.60848617619338352 -0.60848617619338352 7.5021129884281770E-003
Bq 0.63654343150724413 -1.5060779295582591 -1.5060779295582591 8.2252493555388245E-003
Bq 1.5060779295582591 -1.5060779295582591 -0.63654343150724413 8.0376942852606447E-003
Bq 1.5060779295582591 -0.63654343150724413 -1.5060779295582591 8.1310853520609738E-003
Bq 1.2834496484085385 -1.2834496484085385 -1.2834496484085385 8.3743242003748893E-003