%mem=120GB
%nprocshared=28
%chk=I3_thf.chk
#p opt freq b3lyp/genecp scrf=(solvent=thf,pcm) empiricaldispersion=gd3bj

I3_thf

0 1
 C                 -0.31497200   -0.90504142    0.48057500
 I                  0.17568688   -1.82317243   -1.34353123
 Si                -0.57379074   -2.27054483    1.83563908
 C                 -1.02988374   -1.43606585    3.52622360
 H                 -1.93195622   -0.87228288    3.41352962
 H                 -1.17236207   -2.19240390    4.27000024
 H                 -0.23696056   -0.78433679    3.82807611
 C                 -2.01150914   -3.45524017    1.29325878
 H                 -2.91389844   -2.89187315    1.17994426
 H                 -1.76039447   -3.91780464    0.36155251
 H                 -2.15294166   -4.20943325    2.03892391
 C                  1.06409213   -3.29001336    2.04119738
 H                  1.85548578   -2.63602236    2.34305110
 H                  0.92309378   -4.04604492    2.78507140
 H                  1.31759960   -3.74975551    1.10897136
 C                 -3.13266787    1.52113467   -0.44190693
 C                 -3.81516613    0.64230277    0.61143033
 B                 -1.70412641   -0.02996748    0.30504971
 O                 -2.73447386    0.19567735    1.43287304
 O                 -2.13531992    0.66525945   -1.00489518
 C                 -4.49883394   -0.55431523   -0.07409781
 H                 -4.92752796   -1.19436706    0.66824473
 H                 -5.26900207   -0.19861536   -0.72615294
 H                 -3.77491064   -1.10061849   -0.64131863
 C                 -4.87550771    1.41006228    1.42190889
 H                 -5.64589364    1.75451995    0.76423935
 H                 -5.29997923    0.76156556    2.15951808
 H                 -4.41786287    2.24789640    1.90482953
 C                 -4.11745106    2.03554596   -1.50848646
 H                 -4.86447751    2.64214047   -1.04077727
 H                 -3.58722156    2.61821222   -2.23286763
 H                 -4.58481724    1.20408555   -1.99309790
 C                 -2.47661134    2.73491351    0.24254764
 H                 -1.95440501    3.31752803   -0.48705357
 H                 -3.23277425    3.33521890    0.70382284
 H                 -1.78741756    2.39502053    0.98720623
 Li                 1.17081228    0.31637008    1.02789621
 C                  1.53566000    2.97666915    1.19026685
 C                  1.48731256    2.28442114   -1.02088748
 C                  2.13830441    4.01988869    0.27138415
 H                  2.36110377    2.48354306    1.65911017
 H                  0.88208574    3.35326468    1.94895539
 C                  2.76526817    3.03264524   -0.70408839
 H                  0.86684306    2.97160591   -1.55730073
 H                  1.60653187    1.39749164   -1.60746139
 H                  1.39552312    4.62566958   -0.20421139
 H                  2.82913052    4.68038505    0.75315468
 H                  3.23406771    3.47639665   -1.55768931
 H                  3.49398041    2.41389684   -0.22387591
 C                  3.03255793    0.24189324   -0.91482443
 C                  4.00897531   -0.03469293    1.16881830
 C                  4.52393526    0.50410186   -0.96481337
 H                  2.56276198    1.20250264   -0.91996701
 H                  2.64002546   -0.33914306   -1.72295653
 C                  4.62474700    1.12971777    0.42017780
 H                  4.70855357   -0.84146462    1.08884610
 H                  3.80142249    0.14083227    2.20354599
 H                  5.09652692   -0.39751414   -1.03230002
 H                  4.82906322    1.13787786   -1.77034715
 H                  5.61797719    1.37427959    0.73402726
 H                  4.03691600    2.02063376    0.49333257
 O                  2.81352270   -0.37672564    0.39448089
 O                  0.87873756    2.02986696    0.28686944
 C                  2.02795969   -0.50280274    3.60236387
 C                  1.70788733    1.76272221    3.35822902
 C                  1.97162624    0.11498451    5.01818083
 H                  3.03104935   -0.52517968    3.23226217
 H                  1.63465292   -1.49690125    3.54693563
 C                  2.54249046    1.43343813    4.61689954
 H                  0.84019029    2.36314838    3.53461666
 H                  2.35405233    2.27780855    2.67810416
 H                  0.96871953    0.18453983    5.38482417
 H                  2.54676306   -0.39783328    5.76034110
 H                  2.54768528    2.21325367    5.34960463
 H                  3.55315311    1.23483864    4.32784708
 O                  1.21960917    0.45232217    2.91297057

C H O B Si Li 
6-31G(d)
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I
Lanl2dz
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I
Lanl2dz


























