%nprocshared=24
%mem=41GB
#p opt=(calcfc,noeigentest,ts,maxstep=8) freq=noraman b3lyp 6-31g(d) scrf=(pcm,solvent=n,n-dimethylformamide) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024)

Direct TS

-1 1
 C                 -3.85960493    3.34586612    1.16469806
 C                 -3.11896734    3.30815762   -0.08690444
 C                 -3.80574933    3.29725100   -1.30662789
 C                 -5.25815552    3.29871152   -1.32016372
 C                 -5.96710706    3.32572706   -0.11835882
 C                 -5.25401581    3.35439789    1.14894716
 C                 -3.14707484    2.54026448    2.14156548
 C                 -1.97186414    1.99847535    1.49810655
 C                 -1.94952343    2.47987811    0.10095033
 C                 -1.50325825    1.66044835   -0.92119235
 C                 -3.34948767    2.43112338   -2.36733031
 C                 -5.69863786    2.43405934   -2.40468399
 C                 -6.83173185    1.63222238   -2.24170808
 C                 -7.56992387    1.66326095   -0.99165955
 C                 -7.14379127    2.49191316    0.05053106
 C                 -7.16383520    2.01092764    1.42043002
 C                 -5.99629622    2.54372547    2.10219278
 C                 -5.31447059    1.76514848    3.03783365
 C                 -3.86342291    1.76481128    3.06400550
 C                 -1.56009618    0.71020755    1.78599209
 C                 -2.28968566   -0.09527518    2.73303550
 C                 -3.42438458    0.41750309    3.36663453
 C                 -4.59827713   -0.41889527    3.53638586
 C                 -5.76815912    0.41006888    3.32825749
 C                 -6.88985873   -0.10130794    2.67006574
 C                 -7.59785090    0.71261915    1.69779424
 C                 -8.03389467   -0.15192107    0.61450729
 C                 -8.02190780    0.31427888   -0.70301138
 C                 -4.51698914    1.89562036   -3.05055244
 C                 -5.95393394   -2.38393790   -2.13698957
 C                 -5.24423112   -1.60207628   -3.04891490
 C                 -3.79106026   -1.59774024   -3.02665006
 C                 -3.09739839   -2.36137560   -2.08103526
 C                 -3.83814251   -3.17418350   -1.13008650
 C                 -5.97696808   -3.16664495    0.07389887
 C                 -7.15178853   -2.33517489   -0.11763082
 C                 -7.13782102   -1.85035338   -1.49001038
 C                 -7.56543851   -0.55188217   -1.77595457
 C                 -6.82927426    0.26293139   -2.72707648
 C                 -5.69024899   -0.25325353   -3.35108430
 C                 -3.34217526   -0.25863428   -3.31339287
 C                 -2.22780375    0.24423020   -2.63593330
 C                 -1.49410600   -0.57064643   -1.70438349
 C                 -1.90715210   -1.85620284   -1.45026249
 C                 -3.13475134   -3.19134637    0.11449044
 C                 -3.83587340   -3.13023938    1.30543322
 C                 -5.28281898   -3.12376157    1.28808031
 C                 -7.58884325   -1.50114763    0.91158760
 C                 -6.87578141   -1.46852308    2.17991482
 C                 -5.74419726   -2.26411905    2.36188182
 C                 -4.57546930   -1.73519736    3.05070852
 C                 -3.39500517   -2.27491553    2.41635208
 C                 -2.27721136   -1.46198064    2.22719950
 C                 -1.50297941   -1.48253444    1.00790593
 C                 -1.03194979   -0.18354533    0.72235161
 C                 -0.79799257    0.32390455   -0.67841385
 C                 -4.51182247    0.58017760   -3.51634402
 C                 -2.23014006    1.61515932   -2.15597852
 C                 -5.24035928   -3.19558211   -1.16558939
 C                 -1.73268473   -2.54046433   -0.06606307
 C                 -0.72063951   -3.61686972   -0.06681233
 N                  0.04862876   -4.48717302   -0.04998531
 C                  3.92667837    1.89695684    2.99752032
 C                  5.37212763    1.89992814    2.93190762
 C                  6.04339175    2.64668053    1.95577838
 C                  5.27558564    3.39768367    0.97883309
 C                  3.87994223    3.38196258    1.02014254
 C                  3.17993436    2.61437313    2.04460828
 C                  3.50147552    0.55821009    3.35829793
 C                  4.68589411   -0.26618433    3.54176458
 C                  5.84657809    0.56601598    3.27542481
 C                  6.95476422    0.02732744    2.62119715
 C                  7.19116691    2.07832122    1.27293726
 C                  5.96207960    3.31265585   -0.30219498
 C                  5.22825708    3.23097475   -1.48802050
 C                  3.77725764    3.22224782   -1.44174057
 C                  3.11785769    3.29108589   -0.20787879
 C                  1.95391438    2.46602691    0.04959602
 C                  1.97766250    2.07043189    1.46841706
 C                  1.59351988    0.76128189    1.79000485
 C                  2.36132231    0.00560332    2.77393522
 C                  4.67781686   -1.60357341    3.14091459
 C                  3.48442019   -2.17695441    2.53851899
 C                  2.35226080   -1.38049146    2.35914286
 C                  1.58095951   -1.45931473    1.12591165
 C                  0.82496713   -0.15959074    0.84458782
 C                  0.78905161    0.28056161   -0.60578378
 C                  1.48393507    1.60909941   -0.92977306
 C                  2.19193438    1.50218243   -2.17426619
 C                  3.30082108    2.31094396   -2.45400835
 C                  7.14787267    2.49836767   -0.12074039
 C                  5.63189952   -0.41147919   -3.35721562
 C                  6.77998845    0.13494457   -2.77909313
 C                  7.53788816   -0.63099518   -1.80482376
 C                  7.12012259   -1.91617981   -1.44878969
 C                  5.92475420   -2.48077137   -2.04476966
 C                  3.74507900   -1.74953133   -2.93622482
 C                  3.28284841   -0.42502618   -3.27575958
 C                  4.44817363    0.41006849   -3.53880386
 C                  4.45652693    1.74462368   -3.13743725
 C                  5.64983822    2.31565682   -2.53754233
 C                  6.78902153    1.52705280   -2.36086918
 C                  8.02140766    0.28690624   -0.78853247
 C                  8.05718613   -0.11576666    0.54959164
 C                  7.62912191   -1.45278680    0.92213688
 C                  7.16337542   -2.33475210   -0.05474988
 C                  6.00611487   -3.17160916    0.20589341
 C                  5.23262810   -3.25037763   -1.02073304
 C                  3.83741851   -3.24254465   -0.97163322
 C                  3.07999987   -2.48003157   -1.94315187
 C                  2.18273309    0.10903061   -2.59327118
 C                  1.46866428   -0.65855550   -1.61054998
 C                  1.92520047   -1.91986262   -1.26903948
 C                  1.95311269   -2.37184236    0.13417350
 C                  3.14456269   -3.16029996    0.30884934
 C                  3.89538078   -3.09717316    1.49669411
 C                  5.34179022   -3.08046590    1.43452635
 C                  5.82977996   -2.16327523    2.45516427
 C                  6.94605518   -1.36529035    2.20255425
 C                  7.55309845    1.61935939   -1.12856035
 C                  7.64426450    0.79882180    1.59968241
 C                  5.19586580   -1.74896499   -2.98537296

 
 

