%mem=115GB
%nprocshared=28
%chk=I1_f_scan_modre_thf_TS1_geo.chk
#p opt freq b3lyp/genecp scrf=(solvent=thf,pcm)
geom=connectivity empiricaldispersion=gd3bj scf=xqc

I1_f_scan_modre_thf_TS1_geo

0 1
 C                 -1.86791300    0.24225100   -0.12653400
 H                 -0.92880675   -0.08599631    1.02002880
 I                 -4.01968100    0.01822200    0.57627100
 Si                -1.83099900    1.93326600   -0.96779800
 C                 -3.02389800    2.01838100   -2.44390700
 H                 -4.06971300    2.00558400   -2.11990500
 H                 -2.85781200    2.93970700   -3.01734800
 H                 -2.87926300    1.16864200   -3.12202000
 C                 -2.33889200    3.34599900    0.19175800
 H                 -3.40480500    3.27159300    0.43172900
 H                 -1.78695000    3.35463300    1.13642000
 H                 -2.17209700    4.30977400   -0.30564400
 C                 -0.10122800    2.24140000   -1.67687100
 H                  0.00259900    1.75162600   -2.65056000
 H                  0.06967900    3.31562800   -1.81065600
 H                  0.68238900    1.85191400   -1.02617500
 C                 -1.71453100   -2.59684300   -2.65242900
 C                 -0.30400800   -1.92102000   -2.75577600
 B                 -1.56632700   -0.85735100   -1.15560400
 O                 -0.23668000   -1.15905700   -1.50516700
 O                 -2.45519200   -1.63321400   -1.86368800
 C                 -0.22244700   -0.91671600   -3.90915700
 H                  0.70473700   -0.34367000   -3.83615700
 H                 -0.23000800   -1.42735300   -4.87651000
 H                 -1.05710300   -0.21095400   -3.88258500
 C                  0.85970500   -2.89596600   -2.81959400
 H                  0.76698700   -3.53906000   -3.70120600
 H                  1.80553400   -2.35274100   -2.90035900
 H                  0.89841100   -3.52879700   -1.93201100
 C                 -2.43486200   -2.78084600   -3.98475600
 H                 -1.85803700   -3.43019300   -4.65229000
 H                 -3.40723100   -3.25159800   -3.81006600
 H                 -2.60649300   -1.82557700   -4.48506400
 C                 -1.70261900   -3.91913200   -1.88049900
 H                 -2.73495600   -4.20614000   -1.65972700
 H                 -1.24039500   -4.71892800   -2.46787700
 H                 -1.16762500   -3.82487200   -0.93355500
 C                 -0.63827200   -1.65723700    2.60406500
 C                 -1.76039600   -1.18739100    3.56108000
 C                 -1.30956200   -0.04827200    4.47655800
 C                 -0.74686400    1.09534900    3.63182500
 C                  0.39135900    0.63045500    2.69095500
 N                 -0.02206300   -0.52556400    1.85627500
 H                 -2.15418100    0.30739200    5.08161400
 H                 -2.60492300   -0.83576000    2.96089000
 H                 -1.55562300    1.50357500    3.01011700
 H                 -2.12030200   -2.03979600    4.15449300
 H                 -0.55192000   -0.40273100    5.18834400
 H                 -0.39049800    1.91346400    4.27405600
 C                 -1.24637500   -2.62771800    1.57674700
 H                 -0.46393600   -3.01426700    0.91309400
 H                 -1.70146300   -3.48712800    2.08375600
 H                 -2.02006200   -2.15937600    0.96867000
 C                  0.36519300   -2.52075200    3.40837900
 H                 -0.14833000   -3.40041300    3.81894400
 H                  1.15684900   -2.87563300    2.74857900
 H                  0.82564600   -1.99791100    4.24671400
 C                  0.72091700    1.79502800    1.74680400
 H                  1.01248600    2.68484800    2.31763900
 H                  1.54330300    1.53436100    1.07629300
 H                 -0.13899200    2.05547900    1.13602000
 C                  1.68269700    0.39732300    3.51928900
 H                  2.45549000   -0.05024300    2.88545600
 H                  2.06884300    1.35410400    3.89535100
 H                  1.54004500   -0.25150100    4.38440200
 Li                 1.24115800   -1.03252500    0.32638100
 C                  3.35804700   -3.16848300   -0.42602800
 C                  3.48047200   -2.84536100    1.88600500
 C                  4.77161900   -3.58730500    0.02729900
 H                  3.36942500   -2.43510400   -1.23280900
 H                  2.76197500   -4.03017000   -0.74250200
 C                  4.92511600   -2.92354700    1.40699800
 H                  3.14935500   -3.80714200    2.30015800
 H                  3.28521000   -2.06142200    2.61777400
 H                  4.83496500   -4.67572300    0.11859500
 H                  5.53991800   -3.26696800   -0.68134200
 H                  5.55816400   -3.49849700    2.08791500
 H                  5.34990200   -1.91942000    1.31457300
 O                  2.71664600   -2.53522100    0.70361800
 C                  3.89688900    0.46213700    0.18882200
 C                  2.92942700    0.51428600   -1.89994000
 C                  5.06731600    0.27702300   -0.79967300
 H                  3.93858100   -0.19064200    1.05881100
 H                  3.82652500    1.50034600    0.53192900
 C                  4.37991100    0.11846100   -2.17940800
 H                  2.78313600    1.59658200   -2.00166800
 H                  2.18795700    0.00200700   -2.50877800
 H                  5.73174600    1.14459200   -0.77428600
 H                  5.66559300   -0.60404500   -0.55490000
 H                  4.83101300    0.74739700   -2.95118900
 H                  4.43358600   -0.91946200   -2.52126900
 O                  2.69933400    0.12542400   -0.53612500
 C                  0.98603000    5.39001300    0.09534600
 C                  2.43971600    4.85270300   -1.67209800
 C                  2.37255200    5.13211800    0.68868000
 H                  0.28721500    4.59061400    0.37160900
 H                  0.55330000    6.34995600    0.39642300
 C                  2.99672800    4.23447100   -0.38743400
 H                  3.08840700    5.66107100   -2.03936200
 H                  2.30860100    4.12174300   -2.47779800
 H                  2.93491300    6.06842000    0.78096900
 H                  2.32557800    4.65847300    1.67313800
 H                  4.09027200    4.21390000   -0.36606800
 H                  2.62721600    3.21090300   -0.27376500
 O                  1.15474800    5.39660900   -1.33344100

 1 4 1.0 19 1.0 3 1.0
 2 43 1.0
 3
 4 5 1.0 9 1.0 13 1.0
 5 6 1.0 7 1.0 8 1.0
 6
 7
 8
 9 10 1.0 11 1.0 12 1.0
 10
 11
 12
 13 14 1.0 15 1.0 16 1.0
 14
 15
 16
 17 18 1.0 21 1.0 30 1.0 34 1.0
 18 20 1.0 22 1.0 26 1.0
 19 20 1.0 21 1.0
 20
 21
 22 23 1.0 24 1.0 25 1.0
 23
 24
 25
 26 27 1.0 28 1.0 29 1.0
 27
 28
 29
 30 31 1.0 32 1.0 33 1.0
 31
 32
 33
 34 35 1.0 36 1.0 37 1.0
 35
 36
 37
 38 39 1.0 43 1.0 50 1.0 54 1.0
 39 40 1.0 45 1.0 47 1.0
 40 41 1.0 44 1.0 48 1.0
 41 42 1.0 46 1.0 49 1.0
 42 43 1.0 58 1.0 62 1.0
 43 66 1.0
 44
 45
 46
 47
 48
 49
 50 51 1.0 52 1.0 53 1.0
 51
 52
 53
 54 55 1.0 56 1.0 57 1.0
 55
 56
 57
 58 59 1.0 60 1.0 61 1.0
 59
 60
 61
 62 63 1.0 64 1.0 65 1.0
 63
 64
 65
 66 79 1.0 92 1.0
 67 69 1.0 70 1.0 71 1.0 79 1.0
 68 72 1.0 73 1.0 74 1.0 79 1.0
 69 72 1.0 75 1.0 76 1.0
 70
 71
 72 77 1.0 78 1.0
 73
 74
 75
 76
 77
 78
 79
 80 82 1.0 83 1.0 84 1.0 92 1.0
 81 85 1.0 86 1.0 87 1.0 92 1.0
 82 85 1.0 88 1.0 89 1.0
 83
 84
 85 90 1.0 91 1.0
 86
 87
 88
 89
 90
 91
 92
 93 95 1.0 96 1.0 97 1.0 105 1.0
 94 98 1.0 99 1.0 100 1.0 105 1.0
 95 98 1.0 101 1.0 102 1.0
 96
 97
 98 103 1.0 104 1.0
 99
 100
 101
 102
 103
 104
 105

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

I
Lanl2dz



































