%mem=115GB
%nprocshared=24
%chk=I1_f_scan_modre_thf_TS1.chk
#p opt=(calcfc,ts,noeigentest,maxstep=5) freq b3lyp/genecp scrf=(solvent=thf,pcm)
empiricaldispersion=gd3bj scf=xqc

I1_f_scan_modre_thf_TS1

0 1
 C                  1.96486400    0.17562900    0.15679800
 H                  1.13281100    0.06244200   -0.81044900
 I                  3.99773500   -0.19378200   -0.71018200
 Si                 2.01822800    1.89305500    0.96398500
 C                  3.28578400    1.90074100    2.37006300
 H                  4.30794000    1.79453900    1.99220300
 H                  3.22773200    2.84081600    2.93289700
 H                  3.10493000    1.07759600    3.07190200
 C                  2.50627800    3.23519500   -0.27472200
 H                  3.54408800    3.10327500   -0.59785000
 H                  1.87487100    3.22882200   -1.16866800
 H                  2.42016600    4.22358700    0.19328300
 C                  0.32394600    2.25133300    1.71560100
 H                  0.19923500    1.70645900    2.65684100
 H                  0.21044300    3.32293400    1.91395600
 H                 -0.48178900    1.94573900    1.04542500
 C                  1.73383100   -2.73763300    2.58397500
 C                  0.38067200   -1.97745000    2.80259100
 B                  1.61445400   -0.93557100    1.17947400
 O                  0.30548600   -1.13699300    1.60645800
 O                  2.49792700   -1.77623400    1.80710000
 C                  0.41849500   -1.04007100    4.01347800
 H                 -0.47549100   -0.41081000    4.02007100
 H                  0.44154300   -1.60507500    4.94989700
 H                  1.29386400   -0.38483200    3.98246400
 C                 -0.84729800   -2.87274900    2.86242400
 H                 -0.76737900   -3.57329400    3.70047800
 H                 -1.74717300   -2.26929500    3.01477200
 H                 -0.96789400   -3.44503000    1.94172700
 C                  2.50647000   -3.05304600    3.85946400
 H                  1.91932700   -3.70592600    4.51440600
 H                  3.43525900   -3.57287500    3.60523000
 H                  2.76456600   -2.14501100    4.40840400
 C                  1.58931000   -3.99746000    1.72597900
 H                  2.58604300   -4.34142500    1.43488100
 H                  1.09419200   -4.80166400    2.27911900
 H                  1.02108600   -3.79482600    0.81483500
 C                  0.29903900   -1.57933400   -2.76102900
 C                  1.49144200   -1.16291000   -3.65825100
 C                  1.15386100    0.03406700   -4.54868700
 C                  0.64357400    1.18686800   -3.68309200
 C                 -0.55413200    0.76894000   -2.79255200
 N                 -0.26775500   -0.44250000   -2.00885100
 H                  2.04073600    0.34786500   -5.11617000
 H                  2.33190100   -0.88716100   -3.01352300
 H                  1.45919000    1.51211400   -3.02216700
 H                  1.82075000   -2.01678300   -4.26834600
 H                  0.39653500   -0.24300000   -5.29472200
 H                  0.37135600    2.05050000   -4.30757600
 C                  0.80667700   -2.60406100   -1.72918000
 H                 -0.01813300   -2.93545600   -1.08412800
 H                  1.21872400   -3.49376400   -2.22206900
 H                  1.59117000   -2.18210700   -1.09852300
 C                 -0.71476200   -2.36172000   -3.64374700
 H                 -0.24790500   -3.26848600   -4.05355100
 H                 -1.57018000   -2.66849600   -3.04043900
 H                 -1.08737100   -1.78196100   -4.48989400
 C                 -0.81365500    1.91411200   -1.80079900
 H                 -1.00185000    2.85912000   -2.32592200
 H                 -1.68127700    1.69621700   -1.17017400
 H                  0.04520300    2.05519500   -1.14579100
 C                 -1.83738500    0.68815400   -3.67133900
 H                 -2.67315500    0.31634200   -3.06600700
 H                 -2.11313100    1.67995000   -4.05683500
 H                 -1.73050200    0.02626600   -4.53257300
 Li                -1.45524600   -0.87622100   -0.51971000
 C                 -3.40357700   -3.09430400    0.36704300
 C                 -3.80830400   -2.52863800   -1.87138800
 C                 -4.84128900   -3.53071300    0.02145800
 H                 -3.35755800   -2.43449200    1.23488900
 H                 -2.74592900   -3.95182000    0.54305400
 C                 -5.17997900   -2.70327500   -1.23104000
 H                 -3.52031800   -3.42500100   -2.43585600
 H                 -3.71003500   -1.65755300   -2.52128100
 H                 -4.86901100   -4.59942400   -0.21189800
 H                 -5.53378100   -3.35086300    0.84809000
 H                 -5.88876600   -3.20603800   -1.89422700
 H                 -5.59951500   -1.73013900   -0.95780800
 O                 -2.90832600   -2.34130500   -0.76184400
 C                 -3.98721600    0.60815900    0.13298000
 C                 -2.67578500    0.57400700    2.01464900
 C                 -4.95639500    0.24038000    1.27532100
 H                 -4.14844800    0.05511000   -0.79141000
 H                 -4.02129800    1.68192700   -0.08635900
 C                 -4.03697500    0.08498500    2.51587300
 H                 -2.56890700    1.65729800    2.15217300
 H                 -1.81084700    0.07702400    2.44627400
 H                 -5.70587500    1.02356500    1.41509100
 H                 -5.48749500   -0.69080500    1.06394600
 H                 -4.38451300    0.66530600    3.37443900
 H                 -3.97774900   -0.96308700    2.82501800
 O                 -2.67300700    0.27258700    0.61040700
 C                 -0.74661300    5.42623700    0.06654900
 C                 -2.15410700    4.87948600    1.86781900
 C                 -2.16333100    5.25070300   -0.48257100
 H                 -0.09722500    4.60312500   -0.25823500
 H                 -0.27857200    6.37327800   -0.22187800
 C                 -2.78543200    4.33779900    0.58210300
 H                 -2.75849600    5.69053800    2.29847000
 H                 -2.01480100    4.10864400    2.63415300
 H                 -2.68671000    6.21320200   -0.51652900
 H                 -2.17365200    4.81460300   -1.48503700
 H                 -3.87876100    4.36784500    0.60360700
 H                 -2.46992600    3.30357600    0.41260200
 O                 -0.86679300    5.39979700    1.49966100

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

































