%chk=TS3b-cis.chk
%nprocshared=8
%mem=30GB
#p opt=(TS,CalcFC,noeigentest,notrustupdate) iop(1/8=1) freq=noraman b97d3/gen pseudo=read nosymm

TS3b-cis

-1 1
 Al                -4.70407000    3.27685500   -5.38188100
 N                 -6.52373800    2.55242500   -6.35332700
 O                 -5.53085000    4.88064600   -5.15863400
 O                 -4.89378700    2.23482700   -3.92913100
 O                 -3.08365300    4.21561200   -4.81325900
 O                 -3.70387200    2.43751500   -6.64673600
 C                 -6.76893100    5.35387200   -5.32904300
 C                 -7.21220900    6.43770600   -4.52153000
 C                 -8.50319700    6.94091400   -4.72129200
 C                 -9.38797300    6.40727800   -5.67796300
 C                 -8.93953400    5.32358600   -6.44421800
 C                 -7.64658500    4.80175300   -6.28976200
 H                 -8.83803000    7.77466300   -4.09715400
 H                 -9.60565400    4.87262400   -7.18563900
 C                 -3.96215800    2.21214400   -7.93616600
 C                 -5.24162400    1.77942700   -8.36016000
 C                 -5.51081100    1.62606100   -9.72783000
 C                 -4.52001400    1.84949200  -10.69645000
 C                 -3.22907900    2.19401600  -10.24877000
 C                 -2.92445400    2.36894500   -8.89297600
 C                 -7.44591400    2.08417900   -5.26457700
 H                 -6.51208800    1.31428200  -10.03988200
 H                 -2.43363600    2.34014900  -10.98565800
 C                 -5.63198400    1.12084200   -3.78759700
 C                 -6.87824300    0.95730100   -4.44248300
 C                 -7.60135000   -0.23588300   -4.27585300
 C                 -7.13758400   -1.27074600   -3.45445000
 C                 -5.90753800   -1.07920800   -2.79526100
 C                 -5.14782300    0.08639000   -2.94198900
 C                 -7.16869600    3.65842000   -7.13672100
 H                 -8.55612000   -0.34778000   -4.79812200
 H                 -5.52312800   -1.87295400   -2.14762700
 C                 -6.23559800    1.42088700   -7.29044800
 H                 -5.84376200    0.60327500   -6.66948800
 H                 -7.18835300    1.07819100   -7.73449000
 H                 -8.01217100    3.23514400   -7.71154200
 H                 -7.64600900    2.96134300   -4.63489000
 H                 -8.40613400    1.78136500   -5.71964300
 H                 -6.41797100    3.98697300   -7.87070900
 C                 -2.74013500    5.26129000   -5.43865000
 O                 -1.99486300    6.19270400   -4.99962300
 Al                 1.37679100    7.08919700   -1.39276800
 N                  2.98024500    8.52265400   -0.81568300
 O                  0.84882900    8.31914400   -2.65554300
 O                  2.71157200    5.90969300   -1.78837200
 O                  0.04822900    5.86032500   -1.75650900
 O                  0.74630000    7.25359100    0.30721200
 C                  1.26026000    9.52743800   -3.05956500
 C                  0.88119600    9.99429200   -4.35039500
 C                  1.32317200   11.25083500   -4.78165300
 C                  2.13645100   12.08224000   -3.99055200
 C                  2.50251400   11.60717400   -2.72450500
 H                  1.02755900   11.59100800   -5.77899700
 H                  3.14082800   12.22070000   -2.08157800
 C                  1.08878500    7.91565100    1.41084800
 C                  2.38703200    8.44480000    1.61534800
 C                  2.67746600    9.15817400    2.78859900
 C                  1.72051800    9.34789300    3.79441000
 C                  0.43669500    8.80797500    3.58174900
 C                  0.10191800    8.10530800    2.42011900
 C                  4.12803500    8.39930200   -1.76617700
 H                  3.68297300    9.57087000    2.91687200
 H                 -0.33275100    8.94847300    4.34750800
 C                  4.04240100    5.88592200   -1.71791600
 C                  4.82154400    7.06827000   -1.68243800
 C                  6.21858600    6.98684200   -1.58375200
 C                  6.88380400    5.75404700   -1.53986900
 C                  6.09607500    4.58694400   -1.57910200
 C                  4.70009300    4.62435700   -1.66382000
 C                  2.43650100    9.91202200   -0.86129400
 H                  6.79796400    7.91441400   -1.54292400
 H                  6.59045200    3.61148200   -1.53156000
 C                  3.44489100    8.21563600    0.57270000
 H                  3.77126500    7.16643900    0.56639800
 H                  4.33815900    8.82945000    0.79463100
 H                  3.17958100   10.60354700   -0.42181700
 H                  3.71800000    8.56437500   -2.77225600
 H                  4.84627100    9.21774500   -1.57092800
 H                  1.55705600    9.92541900   -0.20279000
 C                 -1.47001900    6.22153100   -3.18523500
 C                 -2.67448700    5.05693700   -1.24712400
 C                 -0.36677900    5.21709900   -2.94537700
 C                 -0.84753900    3.79383500   -2.59306400
 C                 -2.18648400    3.71090700   -1.81380700
 H                 -0.02542700    3.35924000   -2.00573000
 H                 -2.09651600    2.99721100   -0.98093600
 H                 -2.95335500    3.31419600   -2.48581900
 O                 -3.21281700    5.34548800   -6.71200900
 C                 -4.06575300    6.08077500   -8.73373500
 C                 -3.32955800    6.61723200   -7.46008800
 H                 -4.64757500    5.20171800   -8.45334100
 C                 -2.35114500    7.03321400  -10.36130800
 C                 -1.92905100    7.14455800   -7.83552900
 C                 -1.98010600    7.94471300   -9.14292100
 H                 -1.24180800    6.29427100   -7.95152100
 H                 -2.72387100    8.74958700   -9.04938800
 H                 -1.00750400    8.42916500   -9.30804700
 C                 -3.83215800    0.27917700   -2.23067900
 H                 -3.03161100    0.53217300   -2.94159300
 H                 -3.88463500    1.11859000   -1.52129300
 H                 -3.54435000   -0.62695900   -1.67851300
 C                 -7.92067900   -2.55366500   -3.27820700
 H                 -7.35047900   -3.43143600   -3.62582700
 H                 -8.17219100   -2.73580700   -2.22017400
 H                 -8.86395500   -2.52653100   -3.84341700
 C                 -4.82383600    1.73880000  -12.17486700
 H                 -4.95548700    2.73119300  -12.63978500
 H                 -4.00968600    1.23577300  -12.71992600
 H                 -5.74907100    1.17061100  -12.35233900
 C                -10.76815200    6.99544100   -5.87495800
 H                -11.26432200    7.19741100   -4.91231100
 H                -10.73031000    7.95246600   -6.42322700
 H                -11.41423000    6.31526000   -6.44966900
 C                 -6.29480700    6.99313800   -3.46181000
 H                 -6.00654200    6.21697800   -2.73644300
 H                 -5.35727600    7.36613100   -3.89917000
 H                 -6.77498100    7.81919100   -2.91781700
 C                 -1.53413200    2.69686400   -8.40736200
 H                 -1.51101600    3.65766000   -7.87301900
 H                 -1.18778600    1.94393900   -7.68317000
 H                 -0.81828300    2.73290000   -9.24101000
 C                  0.01386200    9.13249900   -5.23184000
 H                  0.44029700    8.12864200   -5.36671300
 H                 -0.98499000    8.98138800   -4.79403000
 H                 -0.11636600    9.59325300   -6.22213400
 C                  3.86387900    3.36935500   -1.68745800
 H                  3.08622600    3.39967100   -0.90967300
 H                  3.32937400    3.26421000   -2.64487500
 H                  4.48531500    2.47418000   -1.53830000
 C                  2.57859400   13.44277000   -4.48377700
 H                  2.87053000   13.41395100   -5.54561000
 H                  1.77514600   14.19454100   -4.39297200
 H                  3.43955200   13.81612200   -3.90922700
 C                 -1.27568900    7.54170100    2.18738200
 H                 -1.72873600    7.96651900    1.27844600
 H                 -1.23113100    6.45557700    2.01672300
 H                 -1.94203900    7.74066900    3.03937500
 C                  2.04945900   10.09544100    5.06849100
 H                  1.29217000   10.86288200    5.29838800
 H                  2.09503600    9.42144700    5.94157800
 H                  3.02408000   10.60055700    4.99403200
 C                  8.39316500    5.67286500   -1.46522600
 H                  8.72414500    4.93193900   -0.71958900
 H                  8.83854100    5.37498900   -2.43061800
 H                  8.83232700    6.64349800   -1.18985000
 C                  0.68901300    5.17230600   -4.05712500
 H                  1.05370000    6.18168500   -4.28480100
 H                  1.54089100    4.57080800   -3.71851600
 H                  0.27132400    4.73189300   -4.97324600
 H                 -0.93854500    3.20628500   -3.51741900
 C                 -2.74889300    6.11437100   -2.38296800
 H                 -3.56869800    5.82171400   -3.04767900
 H                 -3.00671300    7.10330800   -1.97503600
 H                 -1.54213200    7.75419900   -7.01405000
 C                 -3.12140800    5.78692000   -9.88060300
 H                 -3.65867900    5.30979500  -10.70911200
 H                 -2.43466200    5.02756600   -9.48650000
 C                 -4.13633800    7.62613200   -6.64503600
 H                 -5.14635100    7.25515300   -6.44622900
 H                 -3.62196400    7.81794500   -5.69789300
 H                 -4.21543900    8.56933100   -7.19810200
 C                  2.06931900   10.36141400   -2.24737000
 C                 -4.03344100    4.97568100   -0.55748400
 C                 -5.04302200    4.19682900   -0.98990700
 C                 -4.19698300    5.87464100    0.64583700
 H                 -6.00668200    4.19766500   -0.47362600
 H                 -4.96181300    3.55133100   -1.86370000
 H                 -3.49941800    5.58570900    1.44904700
 H                 -3.95379000    6.92068400    0.39580900
 H                 -5.22050900    5.84531100    1.04715400
 H                 -1.93064600    5.41934700   -0.52546200
 Cl                -5.42187300    7.26978400   -9.36540000
 C                 -1.12138100    6.71709300  -11.19970900
 C                 -0.42649800    5.56839200  -11.13318200
 C                 -0.69364900    7.83427000  -12.12563800
 H                 -0.71112100    4.74066400  -10.48630500
 H                  0.47036100    5.41984300  -11.73809800
 H                 -1.46975100    8.02541600  -12.88640900
 H                 -0.55889000    8.78046900  -11.57595300
 H                  0.24735700    7.60244300  -12.64313900
 H                 -3.03952900    7.61059200  -10.99776800
 H                 -1.06483100    7.21558100   -3.34862500
 
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        



