%nprocshared=20
%mem=41GB
#p opt=(qst3,calcall,maxstep=17) freq=noraman b3lyp gen scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024)

sm

1 1
 C                  2.36889371    1.41590646   -3.18650166
 C                  2.08532655    0.16008819   -3.74610135
 C                  3.05455646   -0.85054982   -3.74479372
 C                  4.57289285    0.66713482   -2.60281590
 H                  2.84397910   -1.82582265   -4.17295442
 H                  5.54491417    0.85315961   -2.15621149
 C                  0.70396701    0.12608201   -4.23835836
 C                  1.22215963    2.38150890   -3.32291649
 H                  1.40490180    3.19987005   -4.02475113
 H                  0.95995277    2.84855711   -2.36417486
 C                  0.05084675    1.47297768   -3.95925140
 H                 -0.33804780    1.95016210   -4.86107967
 C                 -0.91901271    1.53234229   -2.86679916
 C                 -0.84454312    0.55894448   -1.76813863
 H                  0.19469207    0.30239204   -1.52863484
 H                 -1.40095969    0.85991274   -0.88083784
 H                 -1.28038926   -0.37351880   -2.16840983
 C                  4.29803423   -0.58476561   -3.17392166
 H                  5.05969771   -1.35847391   -3.16372661
 C                  3.60613874    1.67526816   -2.59918820
 H                  3.81689430    2.64428697   -2.15666727
 C                  0.08267359   -0.90476841   -4.82324557
 H                  0.55688152   -1.85608334   -5.02926569
 Cl                -1.75157211   -0.84429098   -5.35107726
 C                 -1.95914684    2.56883970   -2.87466871
 H                 -2.86308316    2.04463239   -3.24066503
 H                 -2.20019982    2.93255009   -1.87248053
 H                 -1.75622841    3.38379933   -3.57244571
 C                  1.21637362   -0.33844551    4.34915394
 C                  0.69757419   -1.40341692    3.57218116
 C                  1.33516530   -2.66007165    3.58232764
 C                  2.98706483   -1.82285654    5.12758149
 H                  0.92567401   -3.46372518    2.97778634
 H                  3.87567754   -1.97661061    5.73353103
 C                 -0.47360313   -1.21684442    2.77502106
 C                 -1.47204244   -1.05321509    2.10420685
 C                  0.53054590    1.01637131    4.38676482
 H                  0.17423048    1.26843611    3.37957464
 H                  1.26145802    1.78024818    4.66601649
 C                 -0.64819460    1.00707682    5.33552280
 H                 -1.48267215    0.39218226    4.99808375
 C                 -0.75709910    1.62286089    6.52253044
 C                  0.30758191    2.48664607    7.15405566
 H                 -0.08236956    3.49359988    7.35709889
 H                  0.60918595    2.06928804    8.12480400
 H                  1.20662584    2.59055179    6.54215676
 C                 -2.01220663    1.48293087    7.35257776
 H                 -1.78347634    1.05137806    8.33735752
 H                 -2.46822611    2.46476783    7.54296516
 H                 -2.76003705    0.84742793    6.86719232
 C                  2.47367228   -2.86888672    4.35548744
 H                  2.95780727   -3.84112251    4.35510082
 C                  2.35868758   -0.57614876    5.12001412
 H                  2.76178860    0.23308369    5.72394553
 Cl                -2.96089964   -0.80956572    1.11114427

prod

1 1
 C                 -1.72709859    1.94734369   -4.12505534
 C                 -2.01066575    0.69152542   -4.68465503
 C                 -1.04143584   -0.31911259   -4.68334740
 C                  0.47690055    1.19857205   -3.54136958
 H                 -1.25201320   -1.29438542   -5.11150810
 H                  1.44892187    1.38459684   -3.09476517
 C                 -3.39202529    0.65751924   -5.17691204
 C                 -2.87383267    2.91294613   -4.26147017
 H                 -2.69109050    3.73130728   -4.96330481
 H                 -3.13603953    3.37999434   -3.30272854
 C                 -4.04514555    2.00441491   -4.89780508
 H                 -4.43404010    2.48159933   -5.79963335
 C                 -5.01500501    2.06377952   -3.80535284
 C                 -4.94701239    1.17504267   -2.80224795
 H                 -4.20649242    0.36643179   -2.83338681
 H                 -1.73974417   -0.26656490    1.28970993
 H                 -5.88847380    1.05587507   -2.23734428
 C                  0.20204193   -0.05332838   -4.11247534
 H                  0.96370541   -0.82703668   -4.10228029
 C                 -0.48985356    2.20670539   -3.53774188
 H                 -0.27909800    3.17572420   -3.09522095
 C                 -4.01331871   -0.37333118   -5.76179925
 H                 -3.53911078   -1.32464611   -5.96781937
 Cl                -5.84756441   -0.31285375   -6.28963094
 C                 -6.05513914    3.10027693   -3.81322239
 H                 -6.95907546    2.57606962   -4.17921871
 H                 -6.29619212    3.46398732   -2.81103421
 H                 -5.85222071    3.91523656   -4.51099939
 C                  1.21637362   -0.33844551    4.34915394
 C                  0.69757419   -1.40341692    3.57218116
 C                  1.33516530   -2.66007165    3.58232764
 C                  2.98706483   -1.82285654    5.12758149
 H                  0.92567401   -3.46372518    2.97778634
 H                  3.87567754   -1.97661061    5.73353103
 C                 -0.47360313   -1.21684442    2.77502106
 C                 -1.57728789   -1.03596693    2.03349635
 C                  0.53054590    1.01637131    4.38676482
 H                  0.17423048    1.26843611    3.37957464
 H                  1.26145802    1.78024818    4.66601649
 C                 -0.64819460    1.00707682    5.33552280
 H                 -1.48267215    0.39218226    4.99808375
 C                 -0.75709910    1.62286089    6.52253044
 C                  0.30758191    2.48664607    7.15405566
 H                 -0.08236956    3.49359988    7.35709889
 H                  0.60918595    2.06928804    8.12480400
 H                  1.20662584    2.59055179    6.54215676
 C                 -2.01220663    1.48293087    7.35257776
 H                 -1.78347634    1.05137806    8.33735752
 H                 -2.46822611    2.46476783    7.54296516
 H                 -2.76003705    0.84742793    6.86719232
 C                  2.47367228   -2.86888672    4.35548744
 H                  2.95780727   -3.84112251    4.35510082
 C                  2.35868758   -0.57614876    5.12001412
 H                  2.76178860    0.23308369    5.72394553
 Cl                -3.23291547   -1.68392975    1.71525811

guess

1 1
 C                  2.46675300    1.25278500   -3.62713500
 C                  2.13235700   -0.07032600   -3.95423700
 C                  3.11405300   -1.06951900   -3.95865800
 C                  4.75412200    0.59953200   -3.30144300
 H                  2.86342900   -2.09623300   -4.20740600
 H                  5.77970300    0.85089400   -3.04798000
 C                  0.69841200   -0.17095100   -4.24723900
 C                  1.28179400    2.18171500   -3.70195100
 H                  1.37091000    2.94757000   -4.47669900
 H                  1.12421000    2.71325100   -2.75421700
 C                  0.06925700    1.20880700   -4.08956100
 H                 -0.39334900    1.55421900   -5.01737300
 C                 -0.87066200    1.36828500   -2.96288600
 C                 -0.68837900    0.59114600   -1.75316200
 H                  0.08555193   -0.18186352   -1.89475418
 H                 -0.49036931    1.18373019   -0.71277844
 H                 -1.61587345    0.03004910   -1.55343313
 C                  4.42392900   -0.72360500   -3.63177700
 H                  5.19611900   -1.48700100   -3.62875500
 C                  3.77559900    1.59631600   -3.29266800
 H                  4.03184500    2.62016500   -3.03563400
 C                  0.03006000   -1.26996000   -4.61661300
 H                  0.48896300   -2.24165500   -4.74977000
 Cl                -1.85386900   -1.27894900   -4.94568800
 C                 -1.96955600    2.33666700   -3.10136900
 H                 -2.84400900    1.73554200   -3.41551100
 H                 -2.24218900    2.80632700   -2.15581400
 H                 -1.79002900    3.07021300   -3.89174300
 C                  2.80233676    0.97511507    2.04449623
 C                  1.53984280    0.34289205    1.87082575
 C                  1.34246114   -0.98967139    2.30269146
 C                  3.63006647   -1.07949697    3.05598766
 H                  0.36836328   -1.44865338    2.16647834
 H                  4.44872710   -1.62703510    3.51411263
 C                  0.46041609    1.06402300    1.31865641
 C                 -0.41082192    1.61178695    0.63708528
 C                  3.01090702    2.42785865    1.65967167
 H                  2.48339906    2.63597761    0.72014789
 H                  4.07383573    2.60038125    1.47177305
 C                  2.48076560    3.35266365    2.73561318
 H                  1.39261307    3.39453062    2.78991007
 C                  3.18669501    4.06645372    3.62535791
 C                  4.69277512    4.09612191    3.71582154
 H                  5.06411024    5.12543448    3.61907180
 H                  5.01939521    3.73998685    4.70242160
 H                  5.19150793    3.48502578    2.95962695
 C                  2.48644230    4.92443067    4.65334040
 H                  2.75789453    4.61159025    5.67122522
 H                  2.79216145    5.97578161    4.55983030
 H                  1.39681576    4.87522623    4.55983343
 C                  2.38464678   -1.69644270    2.88804571
 H                  2.23143712   -2.72027585    3.21461176
 C                  3.82765192    0.23986083    2.64263636
 H                  4.79612030    0.71008489    2.78965566
 Cl                -1.80107771    2.80601342    0.65046122

C H Cl 0
6-31G*
****









