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 0.30628107083400286 0.30628107083400286 2.2792068381999813 1.9147777360935489E-004
Bq 1.1990755298512317 0.32677433449584481 1.9590396647405561 -2.2130360511524896E-003
Bq 0.32677433449584481 1.1990755298512319 1.9590396647405561 -7.0903989125049025E-004
Bq 0.63503730488918109 0.63503730488918109 2.1391248777942291 -1.0693336762357980E-003
Bq 2.2792068381999813 0.30628107083400286 0.30628107083400286 1.9071857331551641E-004
Bq 1.9590396647405561 0.32677433449584481 1.1990755298512317 -2.2134711575419689E-003
Bq 1.9590396647405561 1.1990755298512319 0.32677433449584481 -7.0975271969883039E-004
Bq 2.1391248777942291 0.63503730488918109 0.63503730488918109 -1.0700065193180194E-003
Bq 0.30628107083400286 2.2792068381999813 0.30628107083400286 -2.0457475706264780E-003
Bq 1.1990755298512317 1.9590396647405561 0.32677433449584481 -2.0398048089684487E-003
Bq 0.32677433449584481 1.9590396647405561 1.1990755298512319 -2.0395262583199768E-003
Bq 0.63503730488918109 2.1391248777942291 0.63503730488918109 -2.3931108021420589E-003
Bq 1.5717952301282778 0.66431883090274690 1.5717952301282778 -2.7506407139263260E-003
Bq 1.5717952301282778 1.5717952301282778 0.66431883090274690 -2.1748299043921056E-003
Bq 0.66431883090274690 1.5717952301282778 1.5717952301282778 -2.1744284811466351E-003
Bq 1.3394526245199321 1.3394526245199321 1.3394526245199321 -3.0568457632630100E-003
Bq -0.30628107083400286 0.30628107083400286 2.2792068381999813 1.8029709429584783E-003
Bq -0.32677433449584481 1.1990755298512317 1.9590396647405561 1.2164030200169911E-003
Bq -1.1990755298512319 0.32677433449584481 1.9590396647405561 4.6250760359254151E-003
Bq -0.63503730488918109 0.63503730488918109 2.1391248777942291 2.8075475075626461E-003
Bq -0.30628107083400286 2.2792068381999813 0.30628107083400286 -1.9387381680257161E-003
Bq -0.32677433449584481 1.9590396647405561 1.1990755298512317 -8.7870910318319461E-004
Bq -1.1990755298512319 1.9590396647405561 0.32677433449584481 -8.7894678267077099E-004
Bq -0.63503730488918109 2.1391248777942291 0.63503730488918109 -1.0811078501052815E-003
Bq -2.2792068381999813 0.30628107083400286 0.30628107083400286 1.8022253990192948E-003
Bq -1.9590396647405561 1.1990755298512317 0.32677433449584481 1.2157380877464029E-003
Bq -1.9590396647405561 0.32677433449584481 1.1990755298512319 4.6246495939439893E-003
Bq -2.1391248777942291 0.63503730488918109 0.63503730488918109 2.8068980740670107E-003
Bq -0.66431883090274690 1.5717952301282778 1.5717952301282778 1.1948671511240487E-003
Bq -1.5717952301282778 1.5717952301282778 0.66431883090274690 1.1945005099605740E-003
Bq -1.5717952301282778 0.66431883090274690 1.5717952301282778 4.7085653896662121E-003
Bq -1.3394526245199321 1.3394526245199321 1.3394526245199321 3.0558275032442975E-003
Bq -0.30628107083400286 -0.30628107083400286 2.2792068381999813 1.8029580624152313E-003
Bq -1.1990755298512317 -0.32677433449584481 1.9590396647405561 4.6250522050661439E-003
Bq -0.32677433449584481 -1.1990755298512319 1.9590396647405561 1.2163425647639368E-003
Bq -0.63503730488918109 -0.63503730488918109 2.1391248777942291 2.8075078831962404E-003
Bq -2.2792068381999813 -0.30628107083400286 0.30628107083400286 1.8022113496391743E-003
Bq -1.9590396647405561 -0.32677433449584481 1.1990755298512317 4.6246251968316415E-003
Bq -1.9590396647405561 -1.1990755298512319 0.32677433449584481 1.2156731642719643E-003
Bq -2.1391248777942291 -0.63503730488918109 0.63503730488918109 2.8068564964406992E-003
Bq -0.30628107083400286 -2.2792068381999813 0.30628107083400286 -1.9387634027744863E-003
Bq -1.1990755298512317 -1.9590396647405561 0.32677433449584481 -8.7901754525488145E-004
Bq -0.32677433449584481 -1.9590396647405561 1.1990755298512319 -8.7877586288682638E-004
Bq -0.63503730488918109 -2.1391248777942291 0.63503730488918109 -1.0811686844229003E-003
Bq -1.5717952301282778 -0.66431883090274690 1.5717952301282778 4.7085127346183590E-003
Bq -1.5717952301282778 -1.5717952301282778 0.66431883090274690 1.1944140383137233E-003
Bq -0.66431883090274690 -1.5717952301282778 1.5717952301282778 1.1947839035548751E-003
Bq -1.3394526245199321 -1.3394526245199321 1.3394526245199321 3.0557318199360109E-003
Bq 0.30628107083400286 -0.30628107083400286 2.2792068381999813 1.9146665189459405E-004
Bq 0.32677433449584481 -1.1990755298512317 1.9590396647405561 -7.0908120692430806E-004
Bq 1.1990755298512319 -0.32677433449584481 1.9590396647405561 -2.2130407660351545E-003
Bq 0.63503730488918109 -0.63503730488918109 2.1391248777942291 -1.0693516905815896E-003
Bq 0.30628107083400286 -2.2792068381999813 0.30628107083400286 -2.0457460669869648E-003
Bq 0.32677433449584481 -1.9590396647405561 1.1990755298512317 -2.0395611449978805E-003
Bq 1.1990755298512319 -1.9590396647405561 0.32677433449584481 -2.0397623259142714E-003
Bq 0.63503730488918109 -2.1391248777942291 0.63503730488918109 -2.3931073907558602E-003
Bq 2.2792068381999813 -0.30628107083400286 0.30628107083400286 1.9073109270407285E-004
Bq 1.9590396647405561 -1.1990755298512317 0.32677433449584481 -7.0970471867159502E-004
Bq 1.9590396647405561 -0.32677433449584481 1.1990755298512319 -2.2134638159688937E-003
Bq 2.1391248777942291 -0.63503730488918109 0.63503730488918109 -1.0699841562457446E-003
Bq 0.66431883090274690 -1.5717952301282778 1.5717952301282778 -2.1744560630818956E-003
Bq 1.5717952301282778 -1.5717952301282778 0.66431883090274690 -2.1747930598619881E-003
Bq 1.5717952301282778 -0.66431883090274690 1.5717952301282778 -2.7506378314090083E-003
Bq 1.3394526245199321 -1.3394526245199321 1.3394526245199321 -3.0568405120774723E-003
Bq 0.30628107083400286 0.30628107083400286 -2.2792068381999813 1.8029580307500068E-003
Bq 1.1990755298512317 0.32677433449584481 -1.9590396647405561 4.6250521632241618E-003
Bq 0.32677433449584481 1.1990755298512319 -1.9590396647405561 1.2163424604731479E-003
Bq 0.63503730488918109 0.63503730488918109 -2.1391248777942291 2.8075078234435784E-003
Bq 2.2792068381999813 0.30628107083400286 -0.30628107083400286 1.8022113169562377E-003
Bq 1.9590396647405561 0.32677433449584481 -1.1990755298512317 4.6246251545401197E-003
Bq 1.9590396647405561 1.1990755298512319 -0.32677433449584481 1.2156730587597506E-003
Bq 2.1391248777942291 0.63503730488918109 -0.63503730488918109 2.8068564358253475E-003
Bq 0.30628107083400286 2.2792068381999813 -0.30628107083400286 -1.9387635627330574E-003
Bq 1.1990755298512317 1.9590396647405561 -0.32677433449584481 -8.7901771422989675E-004
Bq 0.32677433449584481 1.9590396647405561 -1.1990755298512319 -8.7877603114494497E-004
Bq 0.63503730488918109 2.1391248777942291 -0.63503730488918109 -1.0811688504265575E-003
Bq 1.5717952301282778 0.66431883090274690 -1.5717952301282778 4.7085126665154286E-003
Bq 1.5717952301282778 1.5717952301282778 -0.66431883090274690 1.1944138994132965E-003
Bq 0.66431883090274690 1.5717952301282778 -1.5717952301282778 1.1947837653704129E-003
Bq 1.3394526245199321 1.3394526245199321 -1.3394526245199321 3.0557316897128267E-003
Bq -0.30628107083400286 0.30628107083400286 -2.2792068381999813 1.9146662216334106E-004
Bq -0.32677433449584481 1.1990755298512317 -1.9590396647405561 -7.0908131503179869E-004
Bq -1.1990755298512319 0.32677433449584481 -1.9590396647405561 -2.2130408002459818E-003
Bq -0.63503730488918109 0.63503730488918109 -2.1391248777942291 -1.0693517520606846E-003
Bq -0.30628107083400286 2.2792068381999813 -0.30628107083400286 -2.0457462235245042E-003
Bq -0.32677433449584481 1.9590396647405561 -1.1990755298512317 -2.0395613161119939E-003
Bq -1.1990755298512319 1.9590396647405561 -0.32677433449584481 -2.0397624821273936E-003
Bq -0.63503730488918109 2.1391248777942291 -0.63503730488918109 -2.3931075556182812E-003
Bq -2.2792068381999813 0.30628107083400286 -0.30628107083400286 1.9073108826511142E-004
Bq -1.9590396647405561 1.1990755298512317 -0.32677433449584481 -7.0970480030741162E-004
Bq -1.9590396647405561 0.32677433449584481 -1.1990755298512319 -2.2134638373547864E-003
Bq -2.1391248777942291 0.63503730488918109 -0.63503730488918109 -1.0699841964104768E-003
Bq -0.66431883090274690 1.5717952301282778 -1.5717952301282778 -2.1744562090423316E-003
Bq -1.5717952301282778 1.5717952301282778 -0.66431883090274690 -2.1747931903626392E-003
Bq -1.5717952301282778 0.66431883090274690 -1.5717952301282778 -2.7506378947598897E-003
Bq -1.3394526245199321 1.3394526245199321 -1.3394526245199321 -3.0568406478589001E-003
Bq -0.30628107083400286 -0.30628107083400286 -2.2792068381999813 1.9147777936900318E-004
Bq -1.1990755298512317 -0.32677433449584481 -1.9590396647405561 -2.2130360274945373E-003
Bq -0.32677433449584481 -1.1990755298512319 -1.9590396647405561 -7.0903980820547939E-004
Bq -0.63503730488918109 -0.63503730488918109 -2.1391248777942291 -1.0693336343701382E-003
Bq -2.2792068381999813 -0.30628107083400286 -0.30628107083400286 1.9071860447961698E-004
Bq -1.9590396647405561 -0.32677433449584481 -1.1990755298512317 -2.2134711209932747E-003
Bq -1.9590396647405561 -1.1990755298512319 -0.32677433449584481 -7.0975260981669282E-004
Bq -2.1391248777942291 -0.63503730488918109 -0.63503730488918109 -1.0700064559467034E-003
Bq -0.30628107083400286 -2.2792068381999813 -0.30628107083400286 -2.0457474137292905E-003
Bq -1.1990755298512317 -1.9590396647405561 -0.32677433449584481 -2.0398046366209041E-003
Bq -0.32677433449584481 -1.9590396647405561 -1.1990755298512319 -2.0395261010798193E-003
Bq -0.63503730488918109 -2.1391248777942291 -0.63503730488918109 -2.3931106363280687E-003
Bq -1.5717952301282778 -0.66431883090274690 -1.5717952301282778 -2.7506406481297477E-003
Bq -1.5717952301282778 -1.5717952301282778 -0.66431883090274690 -2.1748297565542642E-003
Bq -0.66431883090274690 -1.5717952301282778 -1.5717952301282778 -2.1744283490205758E-003
Bq -1.3394526245199321 -1.3394526245199321 -1.3394526245199321 -3.0568456251316889E-003
Bq 0.30628107083400286 -0.30628107083400286 -2.2792068381999813 1.8029709447693388E-003
Bq 0.32677433449584481 -1.1990755298512317 -1.9590396647405561 1.2164030897264012E-003
Bq 1.1990755298512319 -0.32677433449584481 -1.9590396647405561 4.6250760347849090E-003
Bq 0.63503730488918109 -0.63503730488918109 -2.1391248777942291 2.8075475308637437E-003
Bq 0.30628107083400286 -2.2792068381999813 -0.30628107083400286 -1.9387380165635957E-003
Bq 0.32677433449584481 -1.9590396647405561 -1.1990755298512317 -8.7870896021744263E-004
Bq 1.1990755298512319 -1.9590396647405561 -0.32677433449584481 -8.7894664021447293E-004
Bq 0.63503730488918109 -2.1391248777942291 -0.63503730488918109 -1.0811077056714158E-003
Bq 2.2792068381999813 -0.30628107083400286 -0.30628107083400286 1.8022253999090845E-003
Bq 1.9590396647405561 -1.1990755298512317 -0.32677433449584481 1.2157381566005891E-003
Bq 1.9590396647405561 -0.32677433449584481 -1.1990755298512319 4.6246495924298888E-003
Bq 2.1391248777942291 -0.63503730488918109 -0.63503730488918109 2.8068980967121565E-003
Bq 0.66431883090274690 -1.5717952301282778 -1.5717952301282778 1.1948672523562757E-003
Bq 1.5717952301282778 -1.5717952301282778 -0.66431883090274690 1.1945006107371300E-003
Bq 1.5717952301282778 -0.66431883090274690 -1.5717952301282778 4.7085654120120283E-003
Bq 1.3394526245199321 -1.3394526245199321 -1.3394526245199321 3.0558275862891211E-003