%nprocshared=28
%mem=41GB
#p opt=(qst3,calcfc,noeigentest,maxstep=15) freq=noraman b3lyp 6-31g(d) scrf=(pcm,solvent=n,n-dimethylformamide) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024)

sm

0 1
 C                 -0.79865701    0.00250434   -0.79128644
 C                 -1.05657697   -1.44517607   -1.18182428
 C                 -0.13794754   -2.21473578   -1.86341453
 C                  1.07619113   -1.60340230   -2.45755262
 C                  1.31720453   -0.25082701   -2.34264202
 C                  0.48689986    0.64950492   -1.48800851
 C                 -2.11489056    0.65839526   -1.18165453
 C                 -3.11425922   -0.34931370   -1.41008807
 C                 -2.46125799   -1.64702954   -1.41011830
 C                 -2.91691838   -2.65856747   -2.26187091
 C                 -0.58928112   -3.25120998   -2.76645664
 C                  1.33729529   -2.28187454   -3.70842906
 C                  1.83260789   -1.57485735   -4.81021506
 C                  2.05979608   -0.15439509   -4.69621716
 C                  1.78125734    0.48765269   -3.48534224
 C                  1.12833418    1.78536518   -3.48520187
 C                  0.25891827    1.85270644   -2.34257992
 C                 -0.97059746    2.46583994   -2.45722851
 C                 -2.18494805    1.85462610   -1.86340352
 C                 -4.19783732   -0.11218906   -2.26195087
 C                 -4.28635892    1.14957416   -2.95655368
 C                 -3.28651360    2.11033932   -2.76580894
 C                 -2.78296121    2.86269336   -3.90124756
 C                 -1.36006375    3.07954813   -3.70828617
 C                 -0.49713902    3.05628819   -4.81003536
 C                  0.77892572    2.39197568   -4.69602639
 C                  1.05571623    1.71619015   -5.95422569
 C                  1.68247147    0.47096911   -5.95434865
 C                  0.31514134   -3.29512576   -3.90177686
 C                 -0.87477844   -1.35099820   -7.89601200
 C                 -0.78316342   -2.56724310   -7.21647416
 C                 -1.97472446   -3.16729042   -6.63375583
 C                 -3.20896879   -2.52564478   -6.75442021
 C                 -3.30130561   -1.25618001   -7.45570612
 C                 -1.93155956    0.74908768   -7.89579668
 C                 -0.50778693    0.96346248   -7.70726289
 C                  0.14583844   -0.33545642   -7.70702580
 C                  1.21974013   -0.57642224   -6.84817563
 C                  1.31333349   -1.84278787   -6.13934830
 C                  0.32944396   -2.81650875   -6.32094912
 C                 -1.59807010   -3.78642332   -5.37794911
 C                 -2.47041958   -3.74683796   -4.28866593
 C                 -3.75719089   -3.08082422   -4.41414014
 C                 -4.11712222   -2.48072249   -5.62223751
 C                 -4.77054308   -1.18165882   -5.62181594
 C                 -4.26575137   -0.42553114   -6.75414011
 C                 -4.04489439    0.94780528   -6.63330662
 C                 -2.85342057    1.54778540   -7.21623187
 C                 -0.06085975    1.96939817   -6.84841372
 C                 -1.02189770    2.79916336   -6.13906143
 C                 -2.39017093    2.58927929   -6.32024248
 C                 -3.29063430    2.62984138   -5.17863711
 C                 -4.31784542    1.61935627   -5.37772090
 C                 -4.80563345    0.89514596   -4.28834545
 C                 -5.03768458   -0.53496301   -4.41380245
 C                 -4.66128734   -1.16038392   -3.15788753
 C                 -4.03455389   -2.40560466   -3.15813957
 C                 -0.17442576   -3.56377602   -5.17921319
 C                 -1.95660344   -3.48163845   -2.95692826
 C                 -2.15924563   -0.68129324   -8.01441424
 C                 -1.47769682   -1.17061296    7.89598408
 C                 -2.31959916    0.00812583    8.01464917
 C                 -3.59837201    0.01284019    7.45638944
 C                 -4.09101654   -1.16065824    6.75488009
 C                 -3.28115450   -2.29160282    6.63378244
 C                 -1.94696051   -2.29631897    7.21626508
 C                 -0.10790438   -0.72730781    7.70660458
 C                 -0.10249271    0.72680871    7.70708472
 C                 -1.46892290    1.18037567    7.89616918
 C                 -1.92933763    2.31009926    7.21693193
 C                 -4.08217793    1.19030837    6.75503801
 C                 -4.88073148   -0.70914675    5.62303305
 C                 -4.83198170   -1.40706778    4.41480191
 C                 -3.98621135   -2.58353458    4.28892411
 C                 -3.22601219   -3.01395535    5.37790818
 C                 -1.85596690   -3.46019491    5.17880054
 C                 -1.06809110   -3.02225457    6.32042116
 C                  0.25003301   -2.59961992    6.13855542
 C                  0.74022967   -1.42831281    6.84746290
 C                  0.75121964    1.42137955    6.84807891
 C                  1.63199479    0.69020572    5.95364496
 C                  1.62690687   -0.70384814    5.95353719
 C                  1.67989559   -1.43208092    4.69532415
 C                  0.83409295   -2.59571913    4.80932474
 C                  0.07201350   -3.00162415    3.70767374
 C                 -1.29812528   -3.44221762    3.90125135
 C                 -2.08492705   -2.99341909    2.76615290
 C                 -3.40835707   -2.57963386    2.95702512
 C                 -4.87499970    0.74496007    5.62288160
 C                 -3.02211551    0.73770193    1.41079468
 C                 -3.88062443    1.43967589    2.26296737
 C                 -3.38822666    2.60469341    2.95756638
 C                 -2.06177889    3.00851000    2.76657704
 C                 -1.19563159    2.28174610    1.86386311
 C                 -0.79851098    0.00257435    0.79140627
 C                 -1.68413556   -1.17124902    1.18186599
 C                 -3.02773432   -0.71505242    1.41058984
 C                 -3.89183871   -1.41068720    2.26244290
 C                 -4.77361642   -0.67918935    3.15894185
 C                 -4.76845259    0.71485806    3.15890824
 C                 -3.96613377    2.61277365    4.28950259
 C                 -3.20303730    3.03739940    5.37876780
 C                 -1.82961463    3.47318130    5.17946371
 C                 -1.27186893    3.45111664    3.90190797
 C                  0.09492765    3.00008482    3.70856263
 C                  0.16398164    2.27676332    2.45740554
 C                  0.98241843    1.17328461    2.34238913
 C                  0.64051122   -0.00243185    1.48770629
 C                 -1.21336219   -2.27351414    1.86306287
 C                  0.14610425   -2.27824063    2.45692985
 C                  0.97346988   -1.18147731    2.34196493
 C                  1.72201558   -0.73336332    3.48449021
 C                  1.72757193    0.71931747    3.48459078
 C                  1.69111083    1.41831298    4.69555841
 C                  0.85410485    2.58841807    4.80999792
 C                  0.27009001    2.59657911    6.13918799
 C                 -1.04485225    3.02907915    6.32083973
 C                 -4.82060029    1.44271852    4.41493572
 C                 -3.26345079    2.31481489    6.63424671
 C                 -1.67487846    1.18346165    1.18220623

prod

0 1
 C                 -0.79865701    0.00250434   -0.79128644
 C                 -1.45382632   -1.17250307   -1.50187199
 C                 -0.74979770   -2.27530717   -1.93642263
 C                  0.73372460   -2.28009552   -1.93670302
 C                  1.44595008   -1.18264731   -1.50185349
 C                  0.79907644   -0.00292500   -0.79150582
 C                 -1.44558997    1.18227338   -1.50169031
 C                 -2.58884715    0.73525479   -2.24971058
 C                 -2.59386316   -0.71748463   -2.24971287
 C                 -3.04496351   -1.41472078   -3.37518527
 C                 -1.18717947   -2.99681186   -3.11183489
 C                  1.16623338   -3.00505010   -3.11167913
 C                  2.30538436   -2.60007590   -3.81699552
 C                  3.03485243   -1.43583020   -3.37571182
 C                  2.58899639   -0.73553107   -2.25018049
 C                  2.59403069    0.71717021   -2.25004996
 C                  1.45423613    1.17208285   -1.50176750
 C                  0.75003527    2.27488085   -1.93619081
 C                 -0.73348519    2.27987131   -1.93625158
 C                 -3.03473831    1.43566371   -3.37516528
 C                 -2.30537797    2.60004070   -3.81631748
 C                 -1.16612544    3.00492377   -3.11111021
 C                  0.01204382    3.44655772   -3.83616132
 C                  1.18733352    2.99662913   -3.11148509
 C                  2.32375623    2.58402403   -3.81670267
 C                  3.04500576    1.41452589   -3.37542773
 C                  3.49437708    0.68486198   -4.55102144
 C                  3.48973967   -0.70918826   -4.55104929
 C                 -0.01198525   -3.44665621   -3.83669294
 C                  1.42157268   -1.18015115   -7.57264287
 C                  0.71966032   -2.30535270   -7.13599979
 C                 -0.73616032   -2.30072700   -7.13607971
 C                 -1.42998397   -1.17036988   -7.57257670
 C                 -0.69786931    0.00259210   -8.01983178
 C                  1.42959640    1.17082368   -7.57249851
 C                  2.60634440    0.71828126   -6.85201289
 C                  2.60123205   -0.73581306   -6.85176347
 C                  3.03482615   -1.43526115   -5.72405715
 C                  2.30200530   -2.60601693   -5.26888432
 C                  1.16675204   -3.02965891   -5.96233752
 C                 -1.18807858   -3.02151162   -5.96199112
 C                 -2.32043624   -2.59010108   -5.26863009
 C                 -3.04513761   -1.41425898   -5.72393413
 C                 -2.60655279   -0.71794468   -6.85174691
 C                 -2.60147695    0.73618716   -6.85129357
 C                 -1.42197585    1.18063046   -7.57236851
 C                 -0.71997389    2.30572001   -7.13556397
 C                  0.73583044    2.30107355   -7.13571695
 C                  3.04514376    1.41448116   -5.72416837
 C                  2.32033780    2.59020090   -5.26851028
 C                  1.18785437    3.02165534   -5.96160325
 C                  0.01198702    3.46672672   -5.23017326
 C                 -1.16691931    3.02986699   -5.96175417
 C                 -2.30208949    2.60613812   -5.26821316
 C                 -3.03494680    1.43547249   -5.72347240
 C                 -3.48972794    0.70919633   -4.55050798
 C                 -3.49433135   -0.68484397   -4.55066185
 C                 -0.01208640   -3.46660384   -5.23071394
 C                 -2.32369266   -2.58412320   -3.81679791
 C                  0.69745466   -0.00204930   -8.01997822
 C                  1.42121435   -1.18077485    7.57264449
 C                  0.69747860   -0.00243505    8.01988939
 C                 -0.69783844    0.00271214    8.01990492
 C                 -1.43037115   -1.16993525    7.57246053
 C                 -0.73695786   -2.30048627    7.13587237
 C                  0.71884266   -2.30565405    7.13588238
 C                  2.60095655   -0.73682813    6.85164865
 C                  2.60655938    0.71728771    6.85195459
 C                  1.43005876    1.17021352    7.57258756
 C                  0.73668932    2.30076336    7.13587689
 C                 -1.42147832    1.18103115    7.57235278
 C                 -2.60683449   -0.71705165    6.85175222
 C                 -3.04578685   -1.41326193    5.72396461
 C                 -2.32139129   -2.58931855    5.26856506
 C                 -1.18912125   -3.02105936    5.96182948
 C                 -0.01331550   -3.46664270    5.23057438
 C                  1.16564866   -3.03008961    5.96221812
 C                  2.30103817   -2.60683811    5.26875206
 C                  3.03428679   -1.43639310    5.72395295
 C                  3.04548926    1.41329850    5.72410088
 C                  3.49460432    0.68362326    4.55095903
 C                  3.48946580   -0.71043043    4.55094872
 C                  3.03439114   -1.43688106    3.37561584
 C                  2.30448798   -2.60091039    3.81687452
 C                  1.16516723   -3.00547724    3.11158536
 C                 -0.01321188   -3.44671827    3.83657101
 C                 -1.18830712   -2.99654226    3.11171353
 C                 -2.32469637   -2.58338885    3.81672499
 C                 -2.60119099    0.73705547    6.85135124
 C                 -2.58833521    0.73622089    2.24974904
 C                 -3.03396171    1.43676175    3.37521020
 C                 -2.30442261    2.60093788    3.81640836
 C                 -1.16506090    3.00538645    3.11122420
 C                 -0.73266330    2.28012873    1.93635274
 C                 -0.79851098    0.00257435    0.79140627
 C                 -1.45430160   -1.17203928    1.50195007
 C                 -2.59401732   -0.71653323    2.24978018
 C                 -3.04533334   -1.41360077    3.37523497
 C                 -3.49454091   -0.68360468    4.55067092
 C                 -3.48938940    0.71044277    4.55052128
 C                 -2.30114734    2.60698907    5.26832042
 C                 -1.16584427    3.03029430    5.96187761
 C                  0.01325177    3.46673271    5.23032320
 C                  0.01325244    3.44661522    3.83629628
 C                  1.18838486    2.99623063    3.11161528
 C                  0.75085816    2.27468577    1.93632811
 C                  1.45457159    1.17159441    1.50192083
 C                  0.79890654   -0.00301114    0.79167449
 C                 -0.75064618   -2.27513059    1.93635054
 C                  0.73287070   -2.28031775    1.93668244
 C                  1.44547030   -1.18316696    1.50182323
 C                  2.58875466   -0.73645230    2.25004627
 C                  2.59433777    0.71622839    2.24994445
 C                  3.04564756    1.41351267    3.37532477
 C                  2.32470585    2.58322605    3.81672594
 C                  2.32128486    2.58936022    5.26856506
 C                  1.18899108    3.02124370    5.96175642
 C                 -3.03441853    1.43652439    5.72351414
 C                 -0.71911819    2.30593093    7.13564887
 C                 -1.44495113    1.18267104    1.50184720

guess

0 1
 C                 -0.79865701    0.00250434   -0.79128644
 C                 -1.53450163   -1.17222552   -1.41847343
 C                 -0.88782525   -2.27483860   -1.93492430
 C                  0.58491351   -2.27959829   -2.11347209
 C                  1.34426472   -1.18231397   -1.76691086
 C                  0.78001582   -0.00286543   -1.04515868
 C                 -1.52623261    1.18255082   -1.41832309
 C                 -2.75110492    0.73581561   -2.02372577
 C                 -2.75612836   -0.71692379   -2.02371736
 C                 -3.33922329   -1.41370915   -3.08711209
 C                 -1.46330276   -2.99587184   -3.04955541
 C                  0.87307557   -3.00406486   -3.33220202
 C                  1.91922996   -2.59878087   -4.16912862
 C                  2.69647399   -1.43470136   -3.81822458
 C                  2.38911910   -0.73487031   -2.64698732
 C                  2.39417612    0.71783090   -2.64687063
 C                  1.35257158    1.17241612   -1.76686151
 C                  0.60130395    2.27537781   -2.11306717
 C                 -0.87147397    2.28033975   -1.93485822
 C                 -3.32898442    1.43667529   -3.08715928
 C                 -2.65788526    2.60124630   -3.61228388
 C                 -1.44213447    3.00586339   -3.04891993
 C                 -0.35961485    3.44781594   -3.91011194
 C                  0.89422588    2.99761419   -3.33209889
 C                  1.93765916    2.58531886   -4.16893277
 C                  2.70667325    1.41565457   -3.81800096
 C                  3.01150131    0.68647924   -5.03937222
 C                  3.00685241   -0.70757096   -5.03941076
 C                 -0.38374012   -3.44539766   -3.91056159
 C                  0.59056757   -1.17734020   -7.79078005
 C                 -0.05382316   -2.30273340   -7.27341423
 C                 -1.49910429   -2.29813568   -7.09855298
 C                 -2.24031826   -1.16761383   -7.44805304
 C                 -1.56721784    0.00554471   -7.97956377
 C                  0.59862091    1.17363453   -7.79064277
 C                  1.85340572    0.72082069   -7.21696626
 C                  1.84831684   -0.73327371   -7.21669694
 C                  2.41425898   -1.43317372   -6.14955006
 C                  1.74140898   -2.60412931   -5.61009320
 C                  0.53104035   -3.02751003   -6.16227646
 C                 -1.80668514   -3.01940819   -5.87896101
 C                 -2.84750701   -2.58830251   -5.05437858
 C                 -3.62163354   -1.41228860   -5.41882046
 C                 -3.32172952   -0.71550555   -6.59087970
 C                 -3.31659243    0.73862609   -6.59044695
 C                 -2.23227274    1.18338638   -7.44785050
 C                 -1.48283522    2.30831105   -7.09810865
 C                 -0.03759827    2.30369266   -7.27319916
 C                  2.42457380    1.41656859   -6.14973887
 C                  1.75980921    2.59208829   -5.60980706
 C                  0.55225923    3.02380382   -6.16161705
 C                 -0.52718209    3.46855397   -5.29400761
 C                 -1.78546949    3.03197022   -5.87880213
 C                 -2.82908748    2.60793644   -5.05405158
 C                 -3.61137575    1.43744264   -5.41842524
 C                 -3.92193398    0.71067899   -4.19960751
 C                 -3.92656427   -0.68336122   -4.19977524
 C                 -0.55135368   -3.46477625   -5.29447728
 C                 -2.67628023   -2.58291732   -3.61267285
 C                 -0.18202221    0.00093022   -8.14738016
 C                  0.46410610   -1.17741376    7.81466149
 C                 -0.31439401    0.00111307    8.15717892
 C                 -1.69636224    0.00620495    7.96463272
 C                 -2.36016887   -1.16668730    7.42094432
 C                 -1.61317045   -2.29742141    7.08477393
 C                 -0.17130099   -2.30253148    7.28569240
 C                  1.73207250   -0.73376831    7.26315873
 C                  1.73761926    0.72034773    7.26353189
 C                  0.47293803    1.17357466    7.81468896
 C                 -0.15349838    2.30388610    7.28592266
 C                 -2.35128198    1.18427913    7.42092815
 C                 -3.42590256   -0.71419824    6.54455663
 C                 -3.70503491   -1.41097016    5.36731968
 C                 -2.92475586   -2.58721772    5.01681558
 C                 -1.89900468   -3.01857899    5.85991290
 C                 -0.63354558   -3.46446861    5.29813590
 C                  0.43318019   -3.02751571    6.18526946
 C                  1.65341849   -2.60455395    5.65492223
 C                  2.31686370   -1.43386030    6.20639278
 C                  2.32801649    1.41583148    6.20670745
 C                  2.93471240    0.68560791    5.10712311
 C                  2.92958636   -0.70844582    5.10707779
 C                  2.64104657   -1.43548168    3.88054019
 C                  1.85720013   -2.59932684    4.21741009
 C                  0.82610229   -3.00427921    3.36183442
 C                 -0.44106459   -3.44521699    3.91747561
 C                 -1.50487074   -2.99543747    3.03716856
 C                 -2.72766966   -2.58198888    3.57840834
 C                 -3.42021796    0.73990874    6.54423525
 C                 -2.77244646    0.73685372    1.98843768
 C                 -3.36910787    1.43792003    3.04129307
 C                 -2.70740443    2.60233789    3.57838597
 C                 -1.48161530    3.00649122    3.03699004
 C                 -0.89123808    2.28068368    1.93338344
 C                 -0.79851098    0.00257435    0.79140627
 C                 -1.54611668   -1.17172220    1.40521759
 C                 -2.77811822   -0.71590044    1.98838678
 C                 -3.38045205   -1.41244259    3.04112643
 C                 -3.98755617   -0.68189707    4.14296999
 C                 -3.98239518    0.71215035    4.14285869
 C                 -2.90452976    2.60908997    5.01685460
 C                 -1.87579159    3.03277490    5.86024705
 C                 -0.60700826    3.46890692    5.29820121
 C                 -0.41462708    3.44811661    3.91752275
 C                  0.84925775    2.99742889    3.36216634
 C                  0.57809185    2.27529952    2.13809332
 C                  1.33499164    1.17202652    1.80549113
 C                  0.77500679   -0.00292109    1.07363899
 C                 -0.90917315   -2.27457582    1.93310203
 C                  0.56010304   -2.27970401    2.13816427
 C                  1.32592651   -1.18273498    1.80527698
 C                  2.35502614   -0.73561392    2.70390234
 C                  2.36060961    0.71706677    2.70386962
 C                  2.65231339    1.41491202    3.88042716
 C                  1.87738681    2.58480973    4.21754654
 C                  1.67363935    2.59164449    5.65501878
 C                  0.45652845    3.02381760    6.18510769
 C                 -3.69363527    1.43881606    5.36706452
 C                 -1.59534467    2.30899585    7.08478731
 C                 -1.53677710    1.18298817    1.40526760
 
 
 
