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
293
cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q
Bq 0.77775732660947461 0.38219285739062814 1.9133362769397149 -3.4576872530690758E-003
Bq 1.3626916273449001 0.39561947841045564 1.7035715770869881 -2.4534209602176823E-003
Bq 0.79118394762930222 0.96712715812605388 1.7035715770869881 -4.2817015247135735E-003
Bq 0.99314934202493621 0.59758487280608974 1.8215584408118082 -3.4056351516280458E-003
Bq 2.0703638638492534 0.38219285739062814 0.62072973969993639 3.4109217436009585E-003
Bq 1.8605991639965265 0.39561947841045564 1.2056640404353620 -1.5129970637290223E-004
Bq 1.8605991639965265 0.96712715812605388 0.63415636071976378 1.6245964349112503E-003
Bq 1.9785860277213465 0.59758487280608974 0.83612175511539788 1.4914897572785714E-003
Bq 0.77775732660947461 1.6747993946304065 0.62072973969993639 -4.3553811564753667E-003
Bq 1.3626916273449001 1.4650346947776800 0.63415636071976378 -2.4163734185747902E-003
Bq 0.79118394762930222 1.4650346947776800 1.2056640404353620 -4.9660800454222227E-003
Bq 0.99314934202493621 1.5830215585025000 0.83612175511539788 -4.2657939893980881E-003
Bq 1.6068872930436544 0.61676932088394310 1.4498597061341161 -1.5344259012361674E-003
Bq 1.6068872930436544 1.2113228238248077 0.85530620319325135 -1.3152068643407268E-003
Bq 1.0123337901027896 1.2113228238248077 1.4498597061341161 -4.2788250350774045E-003
Bq 1.4546628273002558 1.0590983580814091 1.2976352403907174 -2.5203242763715923E-003
Bq 0.37642350965457455 0.38219285739062814 1.9133362769397149 -3.5488118880487689E-003
Bq 0.36299688863474699 0.96712715812605377 1.7035715770869881 -4.5508561506025225E-003
Bq -0.20851079108085116 0.39561947841045564 1.7035715770869881 -2.8164159854909289E-003
Bq 0.16103149423911295 0.59758487280608974 1.8215584408118082 -3.7353783601123975E-003
Bq 0.37642350965457455 1.6747993946304065 0.62072973969993639 -4.5143125349540892E-003
Bq 0.36299688863474699 1.4650346947776800 1.2056640404353620 -5.2649872516759098E-003
Bq -0.20851079108085116 1.4650346947776800 0.63415636071976378 -3.4494739506789429E-003
Bq 0.16103149423911295 1.5830215585025000 0.83612175511539788 -4.7232284947718193E-003
Bq -0.70641832773247737 0.39561947841045564 1.2056640404353620 -8.8632765929701652E-004
Bq 0.14184704616125959 1.2113228238248077 1.4498597061341161 -4.8949552844690597E-003
Bq -0.45270645677960525 1.2113228238248077 0.85530620319325135 -3.0917050160467574E-003
Bq -0.45270645677960525 0.61676932088394310 1.4498597061341161 -2.4478532962406148E-003
Bq -0.30048199103620660 1.0590983580814091 1.2976352403907174 -3.7115970308260276E-003
Bq 0.37642350965457455 -1.9140959564272017E-002 1.9133362769397149 -3.4538346160902628E-003
Bq -0.20851079108085105 -3.2567580584099497E-002 1.7035715770869881 -2.4371307701109312E-003
Bq 0.36299688863474699 -0.60407526029969771 1.7035715770869881 -4.0736733214099454E-003
Bq 0.16103149423911295 -0.23453297497973358 1.8215584408118082 -3.3441134617538150E-003
Bq -0.70641832773247737 -3.2567580584099497E-002 1.2056640404353620 1.9754920133832485E-004
Bq 0.37642350965457455 -1.3117474968040506 0.62072973969993639 -1.9269062365625687E-003
Bq 0.36299688863474699 -1.1019827969513236 1.2056640404353620 -4.0921299651398117E-003
Bq 0.16103149423911295 -1.2199696606761441 0.83612175511539788 -9.5709438963538160E-004
Bq -0.45270645677960525 -0.25371742305758693 1.4498597061341161 -9.8214653314443478E-004
Bq 0.14184704616125959 -0.84827092599845177 1.4498597061341161 -3.5338451582067566E-003
Bq -0.30048199103620660 -0.69604646025505312 1.2976352403907174 -4.2540487448975616E-004
Bq 0.77775732660947461 -1.9140959564272017E-002 1.9133362769397149 -3.5140178963384435E-003
Bq 0.79118394762930222 -0.60407526029969760 1.7035715770869881 -4.4831069184704565E-003
Bq 1.3626916273449003 -3.2567580584099497E-002 1.7035715770869881 -2.7603038727593661E-003
Bq 0.99314934202493621 -0.23453297497973358 1.8215584408118082 -3.6962000192555925E-003
Bq 0.77775732660947461 -1.3117474968040506 0.62072973969993639 -4.1518623795833796E-003
Bq 0.79118394762930222 -1.1019827969513236 1.2056640404353620 -5.1147244059781063E-003
Bq 1.3626916273449003 -1.1019827969513236 0.63415636071976378 -4.1044403999710866E-003
Bq 0.99314934202493621 -1.2199696606761441 0.83612175511539788 -4.8779918485300959E-003
Bq 2.0703638638492534 -1.9140959564272017E-002 0.62072973969993639 2.6271599210874659E-003
Bq 1.8605991639965265 -0.60407526029969760 0.63415636071976378 -8.0228159734815907E-004
Bq 1.8605991639965265 -3.2567580584099497E-002 1.2056640404353620 -6.7020338912344849E-004
Bq 1.9785860277213465 -0.23453297497973358 0.83612175511539788 2.6551575523156654E-004
Bq 1.0123337901027896 -0.84827092599845177 1.4498597061341161 -4.9451525470100236E-003
Bq 1.6068872930436544 -0.84827092599845177 0.85530620319325135 -3.3090817076261631E-003
Bq 1.6068872930436544 -0.25371742305758693 1.4498597061341161 -2.3720793906626520E-003
Bq 1.4546628273002558 -0.69604646025505312 1.2976352403907174 -3.9006627809472045E-003
Bq 0.77775732660947461 1.6747993946304065 0.21939592274503622 -3.3928740965797162E-003
Bq 1.3626916273449001 1.4650346947776800 0.20596930172520875 -5.2757788773228709E-004
Bq 0.79118394762930222 1.4650346947776800 -0.36553837799038946 3.3328551143695778E-004
Bq 0.99314934202493621 1.5830215585025000 4.0039073295746620E-003 -1.7758350673262812E-003
Bq 0.36299688863474699 0.96712715812605377 -0.86344591464201570 1.2963736028659735E-003
Bq 0.37642350965457455 1.6747993946304065 0.21939592274503622 -3.5101057099134921E-003
Bq 0.36299688863474699 1.4650346947776800 -0.36553837799038935 -7.2159924214843852E-004
Bq -0.20851079108085116 1.4650346947776800 0.20596930172520875 -2.0150893601827754E-003
Bq 0.16103149423911295 1.5830215585025000 4.0039073295746620E-003 -2.3725690159308870E-003
Bq 0.14184704616125959 1.2113228238248077 -0.60973404368914363 1.6175615555130587E-004
Bq 0.37642350965457455 -1.3117474968040506 0.21939592274503622 3.9652901315784592E-004
Bq 0.36299688863474699 -1.1019827969513236 -0.36553837799038946 1.5300218857732238E-003
Bq 0.77775732660947461 -1.3117474968040506 0.21939592274503622 -2.9549784170250547E-003
Bq 0.79118394762930222 -1.1019827969513236 -0.36553837799038935 -1.3833766811804094E-004
Bq 1.3626916273449003 -1.1019827969513236 0.20596930172520875 -2.7686993093095414E-003
Bq 0.99314934202493621 -1.2199696606761441 4.0039073295746620E-003 -2.4956477383945215E-003
Bq 1.8605991639965265 -0.60407526029969760 0.20596930172520875 1.1352039897561095E-003
Bq 1.0123337901027896 -0.84827092599845177 -0.60973404368914363 2.7216362594668274E-004
Bq 1.6068872930436544 -0.84827092599845177 -1.5180540748278690E-002 7.0760773521318890E-004
Bq 2.3797870603728253 0.41572004421837272 -0.15504687282986362 2.6134359934024444E-003
Bq 2.2141833433822775 0.42632000860259911 0.30674338294273612 2.9157713565405750E-003
Bq 2.2141833433822775 0.87751029999097252 -0.14444690844563723 2.7931901424214814E-003
Bq 2.3073308710769069 0.58576637893498151 1.4999461886745247E-002 2.7098268740275940E-003
Bq 1.3593081746333402 1.4361989299578575 -0.15504687282986362 1.3109267531415038E-003
Bq 1.8210984304059401 1.2705952129673097 -0.14444690844563723 2.3071538060240836E-003
Bq 1.5293545093499490 1.3637427406619391 1.4999461886745247E-002 1.4966497614374607E-003
Bq 2.0138844899340071 0.60091199644038285 0.49952944247080305 9.1330152387740352E-004
Bq 2.0138844899340071 1.0702963595190396 3.0145079392146470E-002 2.6707352350488936E-003
Bq 1.8937072753611737 0.95011914494620608 0.37935222789796974 1.5333802819563200E-003
Bq 1.0424656749734931 1.4361989299578575 -0.15504687282986362 2.2320232509667369E-005
Bq 1.3593081746333402 -0.92160134118095949 -0.15504687282986362 6.2179073364179669E-005
Bq 1.8210984304059401 -0.75599762419041183 -0.14444690844563723 1.6498113613400900E-003
Bq 1.5293545093499490 -0.84914515188504103 1.4999461886745247E-002 3.2042707900906577E-005
Bq 2.3797870603728253 9.8877544558525376E-002 -0.15504687282986362 2.5388879185258622E-003
Bq 2.2141833433822775 -0.36291271121407437 -0.14444690844563723 2.4439613340414413E-003
Bq 2.2141833433822775 8.8277580174298986E-002 0.30674338294273623 2.8268144069174290E-003
Bq 2.3073308710769069 -7.1168790158083486E-002 1.4999461886745247E-002 2.5294680577543486E-003
Bq 2.0138844899340071 -0.55569877074214136 3.0145079392146470E-002 2.0615301053682387E-003
Bq 2.0138844899340071 -8.6314407663484707E-002 0.49952944247080305 1.6650908234531499E-004
Bq 1.8937072753611737 -0.43552155616930799 0.37935222789796974 5.7799832052218256E-005
Bq 1.3593081746333402 0.41572004421837272 -1.4923682582291957 2.8805579618388349E-003
Bq 1.8210984304059401 0.42632000860259911 -1.3267645412386480 3.3386642493439538E-003
Bq 1.3699081390175667 0.87751029999097252 -1.3267645412386480 3.0371974439293891E-003
Bq 1.5293545093499490 0.58576637893498151 -1.4199120689332771 3.1176441097026382E-003
Bq 2.3797870603728253 0.41572004421837272 -0.47188937248971091 2.8048182465956173E-003
Bq 2.2141833433822775 0.42632000860259911 -0.93367962826231066 3.3060988228867916E-003
Bq 2.2141833433822775 0.87751029999097252 -0.48248933687393736 2.9927768869045597E-003
Bq 2.3073308710769069 0.58576637893498151 -0.64193570720631987 3.0639006420920059E-003
Bq 1.3593081746333402 1.4361989299578575 -0.47188937248971091 1.7652282462028968E-003
Bq 1.8210984304059401 1.2705952129673097 -0.48248933687393736 2.5814156204515253E-003
Bq 1.3699081390175667 1.2705952129673097 -0.93367962826231088 2.6041870414656269E-003
Bq 1.5293545093499490 1.3637427406619391 -0.64193570720631987 2.3246882284344303E-003
Bq 2.0138844899340071 0.60091199644038285 -1.1264656877903776 3.4616103168356046E-003
Bq 2.0138844899340071 1.0702963595190396 -0.65708132471172098 3.0765295676575648E-003
Bq 1.5445001268553504 1.0702963595190396 -1.1264656877903776 3.1032671382206088E-003
Bq 1.8937072753611737 0.95011914494620608 -1.0062884732175443 3.3975010342649973E-003
Bq 1.0424656749734931 0.41572004421837272 -1.4923682582291957 2.6887717133555807E-003
Bq 1.0318657105892666 0.87751029999097241 -1.3267645412386480 2.8097491487823977E-003
Bq 0.58067541920089316 0.42632000860259911 -1.3267645412386480 2.7852203646970483E-003
Bq 0.87241934025688417 0.58576637893498151 -1.4199120689332771 2.7249571576186274E-003
Bq 1.0424656749734931 1.4361989299578575 -0.47188937248971091 1.4331002541288251E-003
Bq 1.0318657105892666 1.2705952129673097 -0.93367962826231066 2.3415894030806299E-003
Bq 0.87241934025688417 1.3637427406619391 -0.64193570720631987 1.8391694410128270E-003
Bq 0.85727372275148295 1.0702963595190396 -1.1264656877903776 2.6469640986576631E-003
Bq 0.38788935967282634 0.60091199644038285 -1.1264656877903776 1.4111456052694196E-004
Bq 0.50806657424565960 0.95011914494620608 -1.0062884732175443 3.2172349067675584E-003
Bq 1.0424656749734931 9.8877544558525376E-002 -1.4923682582291957 2.6798752883341027E-003
Bq 0.58067541920089327 8.8277580174298986E-002 -1.3267645412386480 2.7893913593101676E-003
Bq 1.0318657105892666 -0.36291271121407448 -1.3267645412386480 2.8182868011741254E-003
Bq 0.87241934025688417 -7.1168790158083486E-002 -1.4199120689332771 2.7433908223168553E-003
Bq 1.0424656749734931 -0.92160134118095949 -0.47188937248971091 3.7546561527066077E-004
Bq 1.0318657105892666 -0.75599762419041183 -0.93367962826231088 2.5450903348656442E-003
Bq 0.87241934025688417 -0.84914515188504103 -0.64193570720631987 8.9739359997493379E-004
Bq 0.85727372275148295 -0.55569877074214136 -1.1264656877903776 2.9214206142928810E-003
Bq 0.50806657424565960 -0.43552155616930799 -1.0062884732175443 2.6231209342065120E-005
Bq 1.3593081746333402 9.8877544558525376E-002 -1.4923682582291957 2.8577650695022997E-003
Bq 1.3699081390175667 -0.36291271121407437 -1.3267645412386480 2.9427885369196372E-003
Bq 1.8210984304059401 8.8277580174298986E-002 -1.3267645412386480 3.3019709158693847E-003
Bq 1.5293545093499490 -7.1168790158083486E-002 -1.4199120689332771 3.0594541496787391E-003
Bq 1.3593081746333402 -0.92160134118095949 -0.47188937248971091 1.5845585476268879E-003
Bq 1.3699081390175667 -0.75599762419041183 -0.93367962826231066 2.4645208611408708E-003
Bq 1.8210984304059401 -0.75599762419041183 -0.48248933687393736 2.1536151207378518E-003
Bq 1.5293545093499490 -0.84914515188504103 -0.64193570720631987 2.0473496847349454E-003
Bq 2.3797870603728253 9.8877544558525376E-002 -0.47188937248971091 2.7453152509641339E-003
Bq 2.2141833433822775 -0.36291271121407437 -0.48248933687393736 2.7335716185360325E-003
Bq 2.2141833433822775 8.8277580174298986E-002 -0.93367962826231088 3.2569303560479861E-003
Bq 2.3073308710769069 -7.1168790158083486E-002 -0.64193570720631987 2.9499204972507909E-003
Bq 1.5445001268553504 -0.55569877074214136 -1.1264656877903776 2.9332637015312330E-003
Bq 2.0138844899340071 -0.55569877074214136 -0.65708132471172098 2.7734382184170358E-003
Bq 2.0138844899340071 -8.6314407663484707E-002 -1.1264656877903776 3.3719660440154121E-003
Bq 1.8937072753611737 -0.43552155616930799 -1.0062884732175443 3.2025878563799481E-003
Bq -0.46970901630764178 1.5122742338658692 -0.10334535443939416 -1.7529170658574446E-003
Bq -0.45628239528781428 1.3025095340131425 0.48158894629603149 -1.1251365700962782E-003
Bq -0.25431700089218018 1.4204963977379625 0.11204666097606740 -6.4921699824427282E-004
Bq -0.87104283326254195 0.21966769662609070 1.1892611828003843 -1.3730767821740662E-003
Bq -0.88446945428236945 0.80460199736151627 0.97949648294765768 -3.1473942977586519E-003
Bq -1.4559771339979675 0.23309431764591818 0.97949648294765768 -3.9128411648006378E-003
Bq -1.0864348486780036 0.43505971204155230 1.0974833466724778 -3.1384392957002731E-003
Bq -0.87104283326254195 1.5122742338658692 -0.10334535443939416 -3.0653751189771289E-003
Bq -0.88446945428236945 1.3025095340131425 0.48158894629603138 -3.5935143040602092E-003
Bq -1.4559771339979675 1.3025095340131425 -8.9918733419566674E-002 -4.9270683394709901E-003
Bq -1.0864348486780036 1.4204963977379625 0.11204666097606740 -4.0476529641774424E-003
Bq -2.1636493705023208 0.21966769662609070 -0.10334535443939416 -2.2936046464465953E-003
Bq -1.9538846706495936 0.80460199736151627 -8.9918733419566674E-002 -4.6205002257529420E-003
Bq -1.9538846706495936 0.23309431764591818 0.48158894629603149 -3.9846302547626731E-003
Bq -2.0718715343744138 0.43505971204155230 0.11204666097606740 -3.8522405995422152E-003
Bq -1.1056192967558569 1.0487976630602704 0.72578461199478561 -4.4827886751140338E-003
Bq -1.7001727996967217 1.0487976630602704 0.13123110905392074 -5.5284701267988420E-003
Bq -1.7001727996967217 0.45424416011940566 0.72578461199478561 -5.0658978403491511E-003
Bq -1.5479483339533231 0.89657319731687179 0.57356014625138696 -5.7574862617732940E-003
Bq -0.87104283326254195 -0.18166612032880949 1.1892611828003843 1.6241840285036906E-004
Bq -1.4559771339979675 -0.19509274134863697 0.97949648294765768 -1.5721313771692785E-003
Bq -1.0864348486780036 -0.39705813574427101 1.0974833466724778 1.1704565105458509E-003
Bq -2.1636493705023208 -0.18166612032880949 -0.10334535443939416 -1.6287994196570029E-004
Bq -1.9538846706495936 -0.19509274134863697 0.48158894629603138 -1.3766179610491998E-003
Bq -2.0718715343744138 -0.39705813574427101 0.11204666097606740 1.3812292720825480E-003
Bq -1.7001727996967217 -0.41624258382212437 0.72578461199478561 5.4679114443929432E-004
Bq -0.45628239528781428 -0.76660042106423498 0.97949648294765768 1.6780513599320921E-006
Bq -0.46970901630764178 0.21966769662609070 -1.7972857086340728 -4.5782954062641565E-003
Bq 0.11522528442778381 0.23309431764591818 -1.5875210087813461 -3.5874359723668528E-003
Bq -0.45628239528781428 0.80460199736151639 -1.5875210087813461 -4.1967038877438511E-003
Bq -0.25431700089218018 0.43505971204155230 -1.7055078725061663 -4.4750540384269578E-003
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