%chk=LO-int3a-cis-trans-solv.chk
%nprocshared=8
%mem=22GB
#p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

LO-int3a-cis-trans-solv

-1 1
 Al                -5.01476700    7.80575300   -0.82600500
 N                 -6.73599500    9.05363800   -0.84050800
 O                 -4.21925900    8.93879300    0.33631700
 O                 -5.81653300    6.43798000    0.03590200
 O                 -2.93254100    7.15898700   -1.00469800
 O                 -5.09438900    7.58226600   -2.61530200
 C                 -4.59144700   10.05824000    0.97024800
 C                 -3.92265300   10.41758900    2.16381900
 C                 -4.26913000   11.61751000    2.78641100
 C                 -5.26546200   12.47162500    2.28441800
 C                 -5.93924200   12.07681700    1.12450900
 C                 -5.61117400   10.88739800    0.45956900
 H                 -3.73304500   11.90314800    3.69141900
 H                 -6.73147400   12.70717600    0.71748500
 C                 -5.60047500    8.38668500   -3.55956100
 C                 -6.80301700    9.09190800   -3.34045400
 C                 -7.28619400    9.97366200   -4.31591500
 C                 -6.61509500   10.15327700   -5.52973400
 C                 -5.44655700    9.40234400   -5.74922600
 C                 -4.92961600    8.51591200   -4.80007200
 C                 -7.54553900    8.72321500    0.38099600
 H                 -8.20892200   10.52280000   -4.12129500
 H                 -4.91614800    9.51397600   -6.69644400
 C                 -7.12773100    6.23079800    0.25931700
 C                 -8.03909600    7.30279100    0.40199500
 C                 -9.40060100    7.03989400    0.61019400
 C                 -9.89177800    5.73610100    0.70895700
 C                 -8.96868500    4.68497000    0.58243600
 C                 -7.60641800    4.89939600    0.35804900
 C                 -6.31094800   10.49434200   -0.80980700
 H                -10.08688200    7.88289900    0.70547100
 H                 -9.32484600    3.65581900    0.65227700
 C                 -7.55890900    8.81795400   -2.07281500
 H                 -7.87241300    7.76816100   -2.03470500
 H                 -8.46526200    9.44144200   -2.01332400
 H                 -7.20078500   11.12521000   -0.96102600
 H                 -6.89891800    8.92039700    1.24328800
 H                 -8.39371000    9.42292300    0.44049400
 H                 -5.66460500   10.63748000   -1.68629000
 C                 -2.12134600    8.25877100   -1.09096200
 O                 -1.12926700    8.46530500   -0.44272600
 Al                 1.19326300    4.01595000    0.17019800
 N                  3.14033700    3.38054800    1.05012300
 O                  1.27541800    5.45913300    1.32232400
 O                  2.09413500    4.23154000   -1.42616400
 O                 -0.47046600    4.38350400   -0.47575200
 O                  0.57211200    2.36951800    0.70533200
 C                  2.09981100    5.89753600    2.26931300
 C                  2.07533700    7.27287200    2.63348000
 C                  2.94750200    7.73367900    3.62257600
 C                  3.86509900    6.89381600    4.27540600
 C                  3.89084400    5.54928200    3.89256200
 C                  3.02573300    5.04277200    2.91494300
 H                  2.91875800    8.79335500    3.88569400
 H                  4.60554400    4.86945700    4.36072600
 C                  1.03195700    1.28788600    1.31615000
 C                  2.41337400    1.00857200    1.42007600
 C                  2.84765400   -0.13240600    2.10707500
 C                  1.94560800   -1.03286800    2.68305600
 C                  0.57333100   -0.74881400    2.55995100
 C                  0.09992000    0.38406900    1.89661400
 C                  4.24761900    4.19810600    0.46854100
 H                  3.92052100   -0.31938100    2.18769300
 H                 -0.15207700   -1.43326500    3.00533500
 C                  3.33289200    4.03503600   -1.87091800
 C                  4.44754700    3.96768400   -1.00198000
 C                  5.72804600    3.72460200   -1.51623800
 C                  5.95397600    3.56529400   -2.88632900
 C                  4.84097400    3.65214800   -3.74044700
 C                  3.54664300    3.88006400   -3.26897600
 C                  3.07834000    3.59179600    2.52977100
 H                  6.56762600    3.66310900   -0.82088500
 H                  4.98697100    3.52973900   -4.81594700
 C                  3.39289500    1.93574100    0.75960600
 H                  3.35466700    1.82838400   -0.33136900
 H                  4.42049000    1.68392500    1.07412800
 H                  3.95440700    3.11114100    2.99732000
 H                  3.99821200    5.24748000    0.66139800
 H                  5.18013900    3.98044600    1.01709900
 H                  2.18939500    3.05670200    2.88425700
 C                 -2.31086600    5.81611500   -0.42435200
 C                 -0.90846900    5.56581300   -1.05429500
 C                 -3.27543300    4.74104300   -0.90040600
 H                 -0.24776100    6.40422500   -0.79725000
 C                 -0.99330500    5.46959400   -2.58855900
 H                  0.00586400    5.20594500   -2.94632000
 H                 -1.23521800    6.46482200   -2.99075300
 C                 -2.04548600    4.48136400   -3.16797600
 H                 -2.87279900    3.81892000   -0.47022300
 C                 -3.39377300    4.63264800   -2.42658200
 H                 -4.25632200    4.91400300   -0.45537500
 H                 -4.05200100    3.78891500   -2.67806900
 H                 -3.89279600    5.53394300   -2.79675000
 O                 -2.62360100    9.03526500   -2.07105800
 C                 -2.14074400   10.40120600   -2.36016200
 C                 -0.70338400   10.43013100   -2.94603700
 C                 -2.37286200   11.40791700   -1.22895000
 H                 -2.81938900   10.63884200   -3.18169000
 C                  0.40673700   10.69557800   -1.93937900
 C                 -1.23441400   11.54939800   -0.19989300
 H                 -3.31516500   11.16822300   -0.73267800
 H                 -2.51515600   12.37133900   -1.73344900
 C                  0.09693100   11.81167600   -0.93753100
 H                  1.33133500   10.90654300   -2.48971600
 H                  0.55231900    9.75533300   -1.39410100
 H                 -1.12691500   10.60047600    0.32926600
 H                  0.05161700   12.77743500   -1.45887900
 H                  0.90766600   11.87404800   -0.20225000
 C                 -6.64561000    3.74985200    0.20762300
 H                 -6.19641500    3.73956000   -0.79375600
 H                 -5.81465900    3.83290500    0.91858700
 H                 -7.15283200    2.79218700    0.37021900
 C                -11.35771400    5.45820200    0.95187700
 H                -11.76748900    4.77115300    0.19843900
 H                -11.52250800    4.99449800    1.93540600
 H                -11.94694600    6.38243000    0.91818500
 C                 -7.12043500   11.11873900   -6.57781000
 H                 -6.40416400   11.93465600   -6.75151000
 H                 -7.27958500   10.61809000   -7.54321500
 H                 -8.07258400   11.57045400   -6.27472900
 C                 -5.57137800   13.78447100    2.96742100
 H                 -5.68403000   13.65751100    4.05249900
 H                 -4.76197300   14.51224400    2.80860800
 H                 -6.49683100   14.22925100    2.58186800
 C                 -2.86024700    9.50324100    2.70801000
 H                 -3.28898800    8.53301100    2.99139200
 H                 -2.10263000    9.28751600    1.94796700
 H                 -2.37145600    9.94299800    3.58332200
 C                 -3.70702700    7.67766800   -5.06302600
 H                 -3.03525200    7.69455500   -4.20124800
 H                 -3.98400700    6.62558400   -5.21801300
 H                 -3.17223100    8.02457400   -5.95466200
 C                  1.11961600    8.19625800    1.92916700
 H                  1.20272400    8.09805200    0.84152300
 H                  0.07820900    7.94733000    2.16633500
 H                  1.29839400    9.24175400    2.21016600
 C                  2.36671400    3.96863100   -4.19862000
 H                  1.55141000    3.31224100   -3.87372300
 H                  1.94771400    4.98494200   -4.20525400
 H                  2.65091900    3.70737000   -5.22558000
 C                  4.77897900    7.42594100    5.35604700
 H                  5.20142500    8.40247900    5.08144900
 H                  4.24685700    7.56161100    6.31057400
 H                  5.61468700    6.73952200    5.54209500
 C                 -1.36824100    0.69755300    1.77489800
 H                 -1.59158400    1.68622300    2.19763300
 H                 -1.67059400    0.74899600    0.72082300
 H                 -1.97937300   -0.05687300    2.28550100
 C                  2.41978500   -2.27271900    3.40732400
 H                  1.98357200   -2.34625500    4.41419100
 H                  2.14139500   -3.19139800    2.86855000
 H                  3.51146000   -2.27327000    3.51678800
 C                  7.33699400    3.29847300   -3.43642600
 H                  7.39291300    2.32144800   -3.93964000
 H                  7.63349900    4.05750500   -4.17536300
 H                  8.08820100    3.30247100   -2.63687600
 Cl                -0.77600900   12.01730000   -4.08848000
 C                 -2.29023800    5.96369800    1.08381200
 H                 -1.88286200    5.03730600    1.49666900
 H                 -1.64031800    6.78559200    1.38460900
 H                 -3.30354900    6.12668000    1.46707800
 C                 -0.39603600    9.27877700   -3.88123900
 H                 -0.29642300    8.35678100   -3.29748000
 H                 -1.18722900    9.14112000   -4.62183900
 H                  0.55231800    9.45920700   -4.39648600
 C                 -1.48946200   12.62847600    0.84304100
 C                 -0.98542400   12.49377600    2.07767200
 H                 -0.44060500   11.59847500    2.37239500
 H                 -1.11526500   13.26659800    2.83421800
 C                 -2.27753200   13.84996800    0.44503000
 H                 -3.32691600   13.58607400    0.25376900
 H                 -2.25926900   14.60460400    1.23926700
 H                 -1.88327300   14.30581500   -0.47459000
 H                 -2.22008800    4.81814900   -4.19999500
 C                 -1.55521600    3.04177100   -3.31008600
 C                 -1.05431100    2.64023100   -4.49018100
 H                 -0.98244900    3.31900500   -5.34050400
 H                 -0.67401300    1.62911700   -4.63344100
 C                 -1.64644600    2.09041000   -2.14647900
 H                 -1.11961700    2.50135600   -1.27868500
 H                 -2.69571300    1.93588100   -1.85144800
 H                 -1.22254700    1.11318200   -2.40650000
   
C,H,O,N 0
6-311G**
****
Al     0 
S   2   1.00
      0.9615000             -0.5021546        
      0.1819000              1.2342547        
S   1   1.00
      0.0657000              1.0000000        
P   2   1.00
      1.9280000             -0.0712584        
      0.2013000              1.0162966        
P   1   1.00
      0.0580000              1.0000000        
****
Cl     0 
S   2   1.00
      2.2310000             -0.4900589        
      0.4720000              1.2542684        
S   1   1.00
      0.1631000              1.0000000        
P   2   1.00
      6.2960000             -0.0635641        
      0.6333000              1.0141355        
P   1   1.00
      0.1819000              1.0000000        
****

AL     0
AL-ECP     2     10
d   potential
  5
1    304.7291926            -10.0000000        
2     61.5299768            -63.8079837        
2     13.9259006            -22.8972174        
2      4.1463626             -8.0063232        
2      1.3715443             -0.8829345        
s-d potential
  5
0    467.8437756              3.0000000        
1     79.3992216             50.9705682        
2     25.4035967            143.8716460        
2      6.9954696             48.0055753        
2      1.7860129             14.0114180        
p-d potential
  6
0    776.2717190              5.0000000        
1    118.4992254             93.0595424        
2     34.4107276            266.7686329        
2      8.7859563             70.0725805        
2      2.3406228             17.2290839        
2      0.7398386              0.7105331        
CL     0
CL-ECP     2     10
d   potential
  5
1     94.8130000            -10.0000000        
2    165.6440000             66.2729170        
2     30.8317000            -28.9685950        
2     10.5841000            -12.8663370        
2      3.7704000             -1.7102170        
s-d potential
  5
0    128.8391000              3.0000000        
1    120.3786000             12.8528510        
2     63.5622000            275.6723980        
2     18.0695000            115.6777120        
2      3.8142000             35.0606090        
p-d potential
  6
0    216.5263000              5.0000000        
1     46.5723000              7.4794860        
2    147.4685000            613.0320000        
2     48.9869000            280.8006850        
2     13.2096000            107.8788240        
2      3.1831000             15.3439560        


