 27
 Energy -3579.012097801 Gradient 0.00009097
 C   1.73403844   0.47622213  -0.40502692
 C   1.94855885   1.10265317  -1.59935781
 C   1.21566788   0.69918009  -2.75192100
 C   0.34613785  -0.36792260  -2.71487155
 C   0.14096161  -1.10023282  -1.51458506
 C   0.72165613  -0.58118416  -0.24196131
 N  -0.61005356  -2.20866233  -1.60273984
 S  -0.41112120  -3.55288292  -0.74013775
 N   0.88487062  -3.58251405   0.18652220
Se   1.85536969  -2.11634329   0.56357110
 C  -1.73894381  -1.41122424   1.60247494
Si  -0.66288786   0.04556597   1.07576309
 C   0.29911298   0.73929427   2.54323500
 C  -1.65594013   1.36252072   0.16439032
 H   2.26648838   0.81544789   0.48966815
 H   2.67042011   1.91888269  -1.67444763
 H   1.37965833   1.22125659  -3.69845182
 H  -0.15652447  -0.72318092  -3.61725906
 H  -1.16005109  -2.23696902   2.04539850
 H  -2.41768103  -1.03280789   2.38749361
 H  -2.37139339  -1.79280932   0.78661140
 H   1.01836204   0.01882872   2.96626005
 H  -0.42780801   0.97304613   3.34016305
 H   0.82690859   1.67423799   2.29791823
 H  -2.21573548   0.93950041  -0.68465428
 H  -1.01862088   2.18333518  -0.20036099
 H  -2.39008315   1.79590801   0.86501075
 27
 Energy -3579.012027942 Gradient 0.00012854
 C   1.74190595   0.47495073  -0.39277116
 C   1.96630435   1.10205479  -1.58485477
 C   1.23922055   0.70311088  -2.74278964
 C   0.36427782  -0.35965854  -2.71257178
 C   0.14705023  -1.09151466  -1.51416280
 C   0.72475032  -0.57925586  -0.23705636
 N  -0.61265724  -2.19364730  -1.60609615
 S  -0.42474563  -3.54060345  -0.74525905
 N   0.87205087  -3.58181800   0.17968505
Se   1.85367376  -2.12315689   0.55803335
 C  -1.69995011  -1.42726156   1.65242465
Si  -0.66419345   0.04145960   1.07853162
 C   0.29067990   0.79411470   2.52129315
 C  -1.69793553   1.30967963   0.14334562
 H   2.27112815   0.80991943   0.50531166
 H   2.69220390   1.91519578  -1.65431135
 H   1.41203801   1.22536378  -3.68766119
 H  -0.13485123  -0.71100648  -3.61842519
 H  -1.09635639  -2.23519529   2.09501361
 H  -2.36751257  -1.04812176   2.44664093
 H  -2.34420884  -1.83355951   0.85802956
 H   1.03382238   0.10336402   2.95268988
 H  -0.43490192   1.02544971   3.32002568
 H   0.79016487   1.73724290   2.24954857
 H  -2.25828399   0.84976106  -0.68593212
 H  -1.08368479   2.13352137  -0.25302269
 H  -2.43295254   1.74679656   0.84071991
 27
 Energy -3579.011924669 Gradient 0.00016225
 C   1.74978707   0.47374792  -0.38089592
 C   1.98397024   1.10088123  -1.57095328
 C   1.26253973   0.70608606  -2.73395018
 C   0.38205731  -0.35211882  -2.71003126
 C   0.15297547  -1.08288547  -1.51321049
 C   0.72785724  -0.57712197  -0.23183532
 N  -0.61563882  -2.17850871  -1.60828632
 S  -0.43902335  -3.52793852  -0.74902786
 N   0.85904117  -3.58087622   0.17343414
Se   1.85261395  -2.12999166   0.55129903
 C  -1.65966964  -1.44141497   1.70234633
Si  -0.66562277   0.03756670   1.08190028
 C   0.27950152   0.84925535   2.49871644
 C  -1.73895557   1.25501163   0.12397751
 H   2.27582957   0.80497809   0.52031656
 H   2.71394689   1.91078357  -1.63525812
 H   1.44411790   1.22803129  -3.67732757
 H  -0.11374726  -0.69988222  -3.61906827
 H  -1.03171848  -2.23040027   2.14511714
 H  -2.31716873  -1.06104232   2.50437449
 H  -2.31344653  -1.87341227   0.92961920
 H   1.04173079   0.18751429   2.94227898
 H  -0.44642814   1.08337918   3.29635683
 H   0.75458140   1.79670285   2.19969711
 H  -2.29528275   0.75939361  -0.68726477
 H  -1.14825970   2.08219177  -0.30035819
 H  -2.47787223   1.69310056   0.81655655
 27
 Energy -3579.011779702 Gradient 0.00018574
 C   1.75802415   0.47194878  -0.36916237
 C   2.00167383   1.09939641  -1.55700063
 C   1.28525949   0.70927124  -2.72481923
 C   0.39928166  -0.34434238  -2.70715886
 C   0.15888203  -1.07440482  -1.51215519
 C   0.73123144  -0.57537714  -0.22651761
 N  -0.61855470  -2.16342022  -1.61047577
 S  -0.45343658  -3.51518999  -0.75255703
 N   0.84606706  -3.58016959   0.16714498
Se   1.85162074  -2.13715476   0.54426598
 C  -1.61862117  -1.45285091   1.75250790
Si  -0.66699800   0.03405919   1.08524878
 C   0.26648270   0.90433550   2.47453439
 C  -1.77864399   1.19961785   0.10649405
 H   2.28112068   0.79930963   0.53507532
 H   2.73572823   1.90599367  -1.61611125
 H   1.47513720   1.23124668  -3.66655878
 H  -0.09352293  -0.68817442  -3.61929525
 H  -0.96680278  -2.22211655   2.19522739
 H  -2.26610185  -1.07044274   2.56169880
 H  -2.28068610  -1.91119998   1.00237404
 H   1.04426116   0.27089311   2.93225125
 H  -0.46072025   1.14546947   3.26881802
 H   0.72065909   1.85245195   2.14665043
 H  -2.32796146   0.66964349  -0.68762569
 H  -1.21269690   2.03088777  -0.34296181
 H  -2.52334514   1.63558652   0.79419421
 27
 Energy -3579.011613128 Gradient 0.00021098
 C   1.76671662   0.46958042  -0.35690074
 C   2.01929480   1.09781294  -1.54241705
 C   1.30757590   0.71296258  -2.71491365
 C   0.41614391  -0.33602518  -2.70389134
 C   0.16481162  -1.06583918  -1.51103973
 C   0.73478948  -0.57389301  -0.22127606
 N  -0.62133855  -2.14821884  -1.61264084
 S  -0.46751313  -3.50242743  -0.75641723
 N   0.83337307  -3.57964326   0.16033746
Se   1.85063430  -2.14465423   0.53710089
 C  -1.57699672  -1.46203062   1.80244433
Si  -0.66854152   0.03067233   1.08841924
 C   0.25078242   0.95923178   2.44909082
 C  -1.81687415   1.14340841   0.09057988
 H   2.28726444   0.79238586   0.55029418
 H   2.75748260   1.90099843  -1.59629012
 H   1.50546924   1.23538796  -3.65473038
 H  -0.07395294  -0.67550759  -3.61909220
 H  -0.90173701  -2.21016172   2.24616909
 H  -2.21525242  -1.07633736   2.61740685
 H  -2.24518945  -1.94784565   1.07539162
 H   1.04263649   0.35517962   2.92218805
 H  -0.47925813   1.20791472   3.23852064
 H   0.68453210   1.90658111   2.09256926
 H  -2.35895674   0.58081603  -0.68581210
 H  -1.27492452   1.97694690  -0.38367762
 H  -2.56661533   1.57784375   0.77375252
 27
 Energy -3579.011412195 Gradient 0.00022852
 C   1.77520584   0.46739099  -0.34489410
 C   2.03662566   1.09608966  -1.52815160
 C   1.32948199   0.71616425  -2.70517457
 C   0.43275896  -0.32824784  -2.70037155
 C   0.17076323  -1.05751799  -1.50961652
 C   0.73843729  -0.57243441  -0.21575169
 N  -0.62396105  -2.13323535  -1.61463876
 S  -0.48128292  -3.48987429  -0.76025055
 N   0.82090907  -3.57909291   0.15359455
Se   1.84977237  -2.15217843   0.52987147
 C  -1.53561217  -1.46812526   1.85193569
Si  -0.66995508   0.02759875   1.09189704
 C   0.23346121   1.01396024   2.42208409
 C  -1.85408370   1.08557484   0.07626450
 H   2.29311408   0.78609980   0.56519128
 H   2.77874713   1.89596435  -1.57697948
 H   1.53521840   1.23877566  -3.64322004
 H  -0.05469668  -0.66355308  -3.61850006
 H  -0.83826294  -2.19352404   2.29896803
 H  -2.16746437  -1.07802124   2.66980638
 H  -2.20648482  -1.98272610   1.14757653
 H   1.03931384   0.44072661   2.90960989
 H  -0.49957446   1.26994837   3.20627942
 H   0.64602555   1.95933951   2.03642943
 H  -2.38586889   0.49049618  -0.68281270
 H  -1.33778172   1.92188189  -0.42126416
 H  -2.61062251   1.51564088   0.75469832
 27
 Energy -3579.011201843 Gradient 0.00024282
 C   1.78412600   0.46440409  -0.33319410
 C   2.05410361   1.09375263  -1.51410992
 C   1.35070158   0.71936593  -2.69521362
 C   0.44830128  -0.32003712  -2.69647478
 C   0.17672482  -1.04948629  -1.50797325
 C   0.74208169  -0.57120500  -0.21027872
 N  -0.62640172  -2.11862763  -1.61662127
 S  -0.49404015  -3.47796798  -0.76476281
 N   0.80887229  -3.57880382   0.14683524
Se   1.84858556  -2.15963445   0.52294486
 C  -1.49316080  -1.47164427   1.90135169
Si  -0.67148965   0.02513015   1.09523720
 C   0.21453504   1.06861318   2.39310678
 C  -1.89054988   1.02695781   0.06388457
 H   2.29998965   0.77850929   0.57958316
 H   2.80052360   1.88988590  -1.55811526
 H   1.56371947   1.24250179  -3.63131356
 H  -0.03722314  -0.65077775  -3.61724352
 H  -0.77392304  -2.17263657   2.35254565
 H  -2.12005041  -1.07659076   2.72062860
 H  -2.16388511  -2.01598312   1.21959836
 H   1.03062006   0.52545176   2.89771604
 H  -0.52304535   1.33566687   3.16942267
 H   0.61005066   2.00868202   1.97766639
 H  -2.41041339   0.40087317  -0.67830960
 H  -1.40026579   1.86566323  -0.45541444
 H  -2.65419700   1.45121011   0.73796865
 27
 Energy -3579.01096868 Gradient 0.00025415
 C   1.79306145   0.46119634  -0.32159440
 C   2.07165793   1.09121453  -1.50009365
 C   1.37178315   0.72291297  -2.68536202
 C   0.46372672  -0.31148757  -2.69280002
 C   0.18254528  -1.04122422  -1.50681787
 C   0.74570872  -0.57003491  -0.20513104
 N  -0.62776965  -2.10444357  -1.61921477
 S  -0.50620934  -3.46640274  -0.77005886
 N   0.79702654  -3.57883713   0.13994210
Se   1.84681661  -2.16727002   0.51661059
 C  -1.44969233  -1.47256366   1.95048042
Si  -0.67288126   0.02298365   1.09855956
 C   0.19395532   1.12255673   2.36246325
 C  -1.92564480   0.96782510   0.05371677
 H   2.30660976   0.77088682   0.59394848
 H   2.82233332   1.88360450  -1.53906966
 H   1.59216739   1.24659814  -3.61943490
 H  -0.01964631  -0.63743517  -3.61640256
 H  -0.70905170  -2.14602818   2.40875095
 H  -2.07522493  -1.07227994   2.76828209
 H  -2.11615580  -2.04909392   1.29148281
 H   1.01886174   0.61007557   2.88440167
 H  -0.54913671   1.40121614   3.12934155
 H   0.57333474   2.05548654   1.91711101
 H  -2.43271576   0.31208616  -0.67143691
 H  -1.46186110   1.80838991  -0.48659369
 H  -2.69630642   1.38529846   0.72408345
 27
 Energy -3579.010721931 Gradient 0.00026421
 C   1.80172915   0.45772199  -0.31026079
 C   2.08840809   1.08897128  -1.48611104
 C   1.39209729   0.72672272  -2.67535589
 C   0.47904284  -0.30308702  -2.68916726
 C   0.18890360  -1.03373087  -1.50594083
 C   0.74931382  -0.56936117  -0.20029832
 N  -0.62856407  -2.09097307  -1.62304860
 S  -0.51790155  -3.45532327  -0.77607268
 N   0.78505484  -3.57880804   0.13304223
Se   1.84454961  -2.17490219   0.51076273
 C  -1.40521594  -1.47049812   1.99989594
Si  -0.67383417   0.02109491   1.10172575
 C   0.17290131   1.17582835   2.32976397
 C  -1.95952540   0.90824779   0.04628539
 H   2.31283758   0.76315882   0.60800822
 H   2.84293088   1.87792423  -1.51992934
 H   1.61909507   1.25158609  -3.60717761
 H  -0.00246663  -0.62430067  -3.61535524
 H  -0.64380800  -2.11245763   2.46916695
 H  -2.03393850  -1.06396597   2.81210496
 H  -2.06180587  -2.08217319   1.36305607
 H   1.00859092   0.69638554   2.86570979
 H  -0.57502269   1.46258061   3.08906077
 H   0.53289695   2.10207817   1.85523503
 H  -2.45452047   0.22409931  -0.66066834
 H  -1.52244847   1.74894368  -0.51560773
 H  -2.73561671   1.31946416   0.71422901
 27
 Energy -3579.010465864 Gradient 0.00026429
 C   1.81034577   0.45367352  -0.29915800
 C   2.10496886   1.08642039  -1.47217659
 C   1.41161359   0.73102784  -2.66533181
 C   0.49339073  -0.29405532  -2.68565130
 C   0.19466023  -1.02601467  -1.50549220
 C   0.75257904  -0.56884238  -0.19583440
 N  -0.62853462  -2.07814986  -1.62727959
 S  -0.52859777  -3.44497088  -0.78310799
 N   0.77361815  -3.57914808   0.12596966
Se   1.84171851  -2.18241965   0.50541884
 C  -1.35971817  -1.46575888   2.04938394
Si  -0.67485021   0.01957035   1.10525013
 C   0.15184056   1.22779460   2.29468837
 C  -1.99240638   0.84832876   0.04152701
 H   2.31985389   0.75370766   0.62177355
 H   2.86370599   1.87152734  -1.50083063
 H   1.64527115   1.25712728  -3.59482400
 H   0.01381930  -0.61011905  -3.61461717
 H  -0.57780426  -2.07464462   2.52871437
 H  -1.99221106  -1.05410891   2.85610714
 H  -2.00475146  -2.11231685   1.43565525
 H   0.99365554   0.77955048   2.84761888
 H  -0.60212097   1.52835572   3.04253632
 H   0.49850855   2.14283332   1.78958536
 H  -2.47498819   0.13674740  -0.64656652
 H  -1.58221865   1.68809561  -0.54171918
 H  -2.77335372   1.25312209   0.70778096
 27
 Energy -3579.01020879 Gradient 0.00025763
 C   1.81881501   0.44960908  -0.28814056
 C   2.12110601   1.08422038  -1.45816177
 C   1.43096582   0.73562374  -2.65515802
 C   0.50786455  -0.28484395  -2.68215861
 C   0.20082118  -1.01852867  -1.50526398
 C   0.75574752  -0.56832773  -0.19158849
 N  -0.62792212  -2.06561730  -1.63256884
 S  -0.53845472  -3.43506266  -0.79149884
 N   0.76225459  -3.57949142   0.11844090
Se   1.83824912  -2.18985901   0.50065975
 C  -1.31292140  -1.45887053   2.09826202
Si  -0.67567020   0.01812644   1.10880133
 C   0.12947990   1.27800277   2.25870255
 C  -2.02434069   0.78801569   0.03972322
 H   2.32624050   0.74491537   0.63541376
 H   2.88371730   1.86573340  -1.48146959
 H   1.67090458   1.26333412  -3.58210952
 H   0.03026514  -0.59578207  -3.61383049
 H  -0.51111658  -2.02916092   2.59195863
 H  -1.95491605  -1.04264315   2.89506549
 H  -1.93933248  -2.14372172   1.50733266
 H   0.97829303   0.86210327   2.82604506
 H  -0.63036305   1.59121336   2.99539581
 H   0.46150901   2.18113642   1.72282583
 H  -2.49317605   0.05068298  -0.63040222
 H  -1.64209297   1.62706106  -0.56318044
 H  -2.81015326   1.18454090   0.70517658
 27
 Energy -3579.009956564 Gradient 0.00024599
 C   1.82700495   0.44544916  -0.27724484
 C   2.13686185   1.08221019  -1.44408370
 C   1.44976864   0.74080784  -2.64497299
 C   0.52211227  -0.27526188  -2.67893954
 C   0.20685241  -1.01106694  -1.50550391
 C   0.75881834  -0.56801554  -0.18780321
 N  -0.62670842  -2.05349305  -1.63887566
 S  -0.54783122  -3.42558234  -0.80097057
 N   0.75097336  -3.58000684   0.11054421
Se   1.83412843  -2.19732656   0.49650218
 C  -1.26457177  -1.44932592   2.14657383
Si  -0.67591498   0.01695883   1.11223090
 C   0.10640150   1.32657339   2.22201045
 C  -2.05484262   0.72723037   0.04049501
 H   2.33242412   0.73531344   0.64915420
 H   2.90319629   1.86022089  -1.46186550
 H   1.69602699   1.27026935  -3.56926822
 H   0.04695568  -0.58082226  -3.61364040
 H  -0.44406975  -1.97557810   2.65800695
 H  -1.92173149  -1.03068118   2.92964785
 H  -1.86544902  -2.17452546   1.57769881
 H   0.96388301   0.94479875   2.79992132
 H  -0.65882538   1.64451274   2.95108853
 H   0.41922830   2.22043471   1.66009839
 H  -2.51058002  -0.03519258  -0.61012211
 H  -1.70088684   1.56367518  -0.58302756
 H  -2.84424615   1.11638380   0.70611614
 27
 Energy -3579.009710127 Gradient 0.00023474
 C   1.83537306   0.44089633  -0.26662821
 C   2.15257659   1.07998635  -1.43017202
 C   1.46820847   0.74617417  -2.63476610
 C   0.53570861  -0.26515189  -2.67565833
 C   0.21297117  -1.00350861  -1.50588686
 C   0.76190351  -0.56776436  -0.18425938
 N  -0.62505221  -2.04146167  -1.64557444
 S  -0.55690706  -3.41624604  -0.81122217
 N   0.73950257  -3.58071077   0.10244391
Se   1.82936287  -2.20492318   0.49284739
 C  -1.21514258  -1.43761700   2.19385526
Si  -0.67573744   0.01594850   1.11575572
 C   0.08301915   1.37345345   2.18379754
 C  -2.08372265   0.66664547   0.04390989
 H   2.33843648   0.72593147   0.66253051
 H   2.92264392   1.85439289  -1.44244320
 H   1.72026662   1.27786604  -3.55619458
 H   0.06196135  -0.56523238  -3.61281872
 H  -0.37746923  -1.91571305   2.72438225
 H  -1.89087197  -1.01900541   2.96097743
 H  -1.78483155  -2.20403077   1.64745915
 H   0.94838878   1.02622456   2.77150908
 H  -0.68750976   1.69833640   2.90431843
 H   0.37790993   2.25571774   1.59448905
 H  -2.52520577  -0.11919026  -0.58829372
 H  -1.75805514   1.50023428  -0.59853382
 H  -2.87654727   1.04732407   0.71030118
 27
 Energy -3579.009468628 Gradient 0.00020728
 C   1.84303973   0.43643235  -0.25635548
 C   2.16707230   1.07833371  -1.41642370
 C   1.48579917   0.75177774  -2.62484053
 C   0.54932294  -0.25551546  -2.67281058
 C   0.21896227  -0.99645368  -1.50677869
 C   0.76487236  -0.56791748  -0.18122036
 N  -0.62297696  -2.03021294  -1.65299893
 S  -0.56572755  -3.40734644  -0.82165144
 N   0.72797521  -3.58148155   0.09466611
Se   1.82431151  -2.21252995   0.48972616
 C  -1.16445632  -1.42344445   2.24054698
Si  -0.67512334   0.01505173   1.11913211
 C   0.05919455   1.41899120   2.14342143
 C  -2.11104335   0.60675161   0.05016662
 H   2.34395652   0.71626719   0.67557510
 H   2.94028186   1.84967032  -1.42301019
 H   1.74365376   1.28560663  -3.54343421
 H   0.07784797  -0.55028971  -3.61279596
 H  -0.31111202  -1.85018006   2.78951215
 H  -1.86043906  -1.00753983   2.99087065
 H  -1.69916218  -2.23025703   1.71741302
 H   0.93053294   1.10630023   2.74144433
 H  -0.71756991   1.75235902   2.85326683
 H   0.33813899   2.28726714   1.52629903
 H  -2.53822974  -0.20033513  -0.56457815
 H  -1.81429039   1.43785838  -0.60939269
 H  -2.90649619   0.97766696   0.71899620
 27
 Energy -3579.009275393 Gradient 0.00019136
 C   1.85085247   0.43154995  -0.24719370
 C   2.18134423   1.07600619  -1.40398588
 C   1.50222975   0.75706736  -2.61565712
 C   0.56107455  -0.24550892  -2.67033541
 C   0.22424123  -0.98937156  -1.50801789
 C   0.76777386  -0.56818133  -0.17886949
 N  -0.62118831  -2.01926275  -1.66047087
 S  -0.57426869  -3.39869183  -0.83232203
 N   0.71635568  -3.58210078   0.08712699
Se   1.81871267  -2.21981128   0.48719974
 C  -1.11128724  -1.40704254   2.28578021
Si  -0.67350480   0.01427884   1.12242841
 C   0.03587275   1.46224212   2.10205019
 C  -2.13721809   0.54659359   0.05993824
 H   2.35039752   0.70592098   0.68708793
 H   2.95821224   1.84369764  -1.40543936
 H   1.76546339   1.29317355  -3.53135233
 H   0.09134497  -0.53466719  -3.61292321
 H  -0.24454681  -1.77688142   2.85470076
 H  -1.83147332  -0.99784665   3.01669521
 H  -1.60373197  -2.25461916   1.78611699
 H   0.91122702   1.18460503   2.71119642
 H  -0.74812946   1.80343001   2.80034359
 H   0.30008864   2.31592135   1.45866327
 H  -2.55274557  -0.28188605  -0.53373767
 H  -1.86968029   1.37158960  -0.61942859
 H  -2.93237619   0.91124126   0.73258619
 27
 Energy -3579.009063407 Gradient 0.00016514
 C   1.85924084   0.42626072  -0.23794997
 C   2.19631069   1.07347291  -1.39127400
 C   1.51883024   0.76296317  -2.60612012
 C   0.57318479  -0.23496479  -2.66740661
 C   0.22955916  -0.98190877  -1.50901198
 C   0.77073700  -0.56812668  -0.17644426
 N  -0.61910171  -2.00793427  -1.66815174
 S  -0.58307667  -3.38951284  -0.84300146
 N   0.70462223  -3.58242491   0.07931479
Se   1.81282257  -2.22690907   0.48468230
 C  -1.05791061  -1.39003843   2.32879412
Si  -0.67203189   0.01333333   1.12596832
 C   0.01155918   1.50340273   2.06011896
 C  -2.16226276   0.48489984   0.07151998
 H   2.35753112   0.69480050   0.69877284
 H   2.97689564   1.83735317  -1.38747441
 H   1.78715786   1.30145227  -3.51896412
 H   0.10462663  -0.51829525  -3.61233684
 H  -0.17999005  -1.70357670   2.91422072
 H  -1.80177018  -0.99248185   3.04220660
 H  -1.50646124  -2.27422611   1.85161972
 H   0.89754211   1.26100907   2.66882585
 H  -0.77453171   1.84700348   2.75475410
 H   0.25300145   2.34382078   1.39086837
 H  -2.56909723  -0.36602694  -0.49554466
 H  -1.92281780   1.29823751  -0.63206173
 H  -2.95478748   0.84950734   0.74735675
 27
 Energy -3579.00888352 Gradient 0.00015820
 C   1.86707227   0.42144936  -0.22738636
 C   2.21118330   1.07172745  -1.37684925
 C   1.53659731   0.76942364  -2.59539601
 C   0.58674607  -0.22392373  -2.66428442
 C   0.23595878  -0.97437341  -1.51024943
 C   0.77371217  -0.56828106  -0.17368694
 N  -0.61568762  -1.99654763  -1.67675991
 S  -0.59158343  -3.38005531  -0.85456803
 N   0.69246955  -3.58285726   0.07138301
Se   1.80672621  -2.23435232   0.48239445
 C  -1.00523869  -1.37102454   2.36991101
Si  -0.67087290   0.01211514   1.12893885
 C  -0.01576805   1.54230607   2.01783575
 C  -2.18579001   0.42310295   0.08400792
 H   2.36319319   0.68433542   0.71212754
 H   2.99513600   1.83209488  -1.36709782
 H   1.81048383   1.31069176  -3.50492137
 H   0.12026580  -0.50128185  -3.61200343
 H  -0.11823814  -1.62794849   2.96913704
 H  -1.77118031  -0.98645960   3.06687856
 H  -1.40926575  -2.28855231   1.91624297
 H   0.87662223   1.33589108   2.63023044
 H  -0.80727293   1.88898308   2.70484870
 H   0.20648835   2.36810117   1.32412294
 H  -2.58298289  -0.44925088  -0.45642689
 H  -1.97407405   1.22360489  -0.64280719
 H  -2.97597152   0.78817367   0.76231728
 27
 Energy -3579.00872917 Gradient 0.00013961
 C   1.87449581   0.41596508  -0.21668646
 C   2.22521149   1.06992856  -1.36197608
 C   1.55333788   0.77613664  -2.58420724
 C   0.59976527  -0.21302727  -2.66093395
 C   0.24199680  -0.96734951  -1.51147163
 C   0.77648045  -0.56918430  -0.17106900
 N  -0.61229599  -1.98584981  -1.68555937
 S  -0.59937026  -3.37125413  -0.86615535
 N   0.68065187  -3.58348957   0.06389735
Se   1.80070315  -2.24176553   0.48054461
 C  -0.95310729  -1.34878843   2.40985575
Si  -0.66979377   0.01126822   1.13140138
 C  -0.04304991   1.58034490   1.97172807
 C  -2.20807466   0.36182432   0.09881445
 H   2.36865243   0.67258493   0.72565355
 H   3.01228478   1.82695385  -1.34613896
 H   1.83261258   1.32040310  -3.49030166
 H   0.13563515  -0.48430836  -3.61156048
 H  -0.05758622  -1.55349931   3.01658500
 H  -1.73535663  -0.97694535   3.09548327
 H  -1.31732985  -2.29435406   1.98042036
 H   0.85537208   1.41048089   2.58634309
 H  -0.83915837   1.93073776   2.65149842
 H   0.16022873   2.39007714   1.25369085
 H  -2.59530182  -0.53047397  -0.41526919
 H  -2.02501251   1.14914015  -0.64988480
 H  -2.99525357   0.72600383   0.78117185
 27
 Energy -3579.008583007 Gradient 0.00012992
 C   1.88128155   0.41044404  -0.20558280
 C   2.23835498   1.06869979  -1.34637766
 C   1.56962651   0.78332864  -2.57240215
 C   0.61279825  -0.20194749  -2.65744917
 C   0.24824633  -0.96073054  -1.51289201
 C   0.77899886  -0.57052270  -0.16853393
 N  -0.60796698  -1.97595951  -1.69480407
 S  -0.60659090  -3.36271694  -0.87754466
 N   0.66922788  -3.58402913   0.05675973
Se   1.79486453  -2.24902128   0.47881748
 C  -0.90195623  -1.32470924   2.44866248
Si  -0.66885855   0.00986859   1.13391786
 C  -0.07176546   1.61724760   1.92244441
 C  -2.22918983   0.30062839   0.11578308
 H   2.37332175   0.66072959   0.73961337
 H   3.02821211   1.82265698  -1.32414643
 H   1.85400480   1.33112829  -3.47476974
 H   0.15129261  -0.46698877  -3.61110219
 H   0.00319035  -1.48626507   3.05424883
 H  -1.69156050  -0.96090549   3.13010923
 H  -1.23756907  -2.29181639   2.04421398
 H   0.83323440   1.48667355   2.53679556
 H  -0.87240539   1.97229809   2.59443450
 H   0.11031243   2.40673205   1.17665707
 H  -2.60921404  -0.61117176  -0.36823530
 H  -2.07336846   1.07100583  -0.65632193
 H  -3.01153921   0.66866664   0.80166915
 27
 Energy -3579.008452329 Gradient 0.00011431
 C   1.88799758   0.40478854  -0.19390151
 C   2.25139459   1.06754378  -1.32997641
 C   1.58544172   0.79144207  -2.55976632
 C   0.62548603  -0.18991993  -2.65341332
 C   0.25454942  -0.95372117  -1.51412927
 C   0.78146455  -0.57196795  -0.16572198
 N  -0.60309008  -1.96592352  -1.70447756
 S  -0.61312744  -3.35436645  -0.89011501
 N   0.65791355  -3.58496425   0.04904189
Se   1.78881468  -2.25649936   0.47719474
 C  -0.85100173  -1.29813428   2.48591347
Si  -0.66788190   0.00885458   1.13608879
 C  -0.10167913   1.65137678   1.87339766
 C  -2.24909995   0.23914767   0.13456394
 H   2.37780406   0.64829528   0.75431619
 H   3.04404748   1.81833565  -1.30117242
 H   1.87485897   1.34309818  -3.45817243
 H   0.16646104  -0.44843764  -3.61004644
 H   0.06273287  -1.41617691   3.08873877
 H  -1.64755644  -0.94323112   3.16393464
 H  -1.15717171  -2.28522729   2.10674937
 H   0.80912674   1.55889182   2.48585854
 H  -0.90651531   2.00921961   2.53884283
 H   0.05966609   2.42169060   1.10316434
 H  -2.62088583  -0.69202218  -0.31782550
 H  -2.12127782   0.99058979  -0.66089687
 H  -3.02643014   0.61178383   0.82371545
 27
 Energy -3579.008332107 Gradient 0.00010037
 C   1.89470706   0.39828180  -0.18229613
 C   2.26322793   1.06675408  -1.31331977
 C   1.59901507   0.80075351  -2.54636735
 C   0.63616544  -0.17687016  -2.64855965
 C   0.26022160  -0.94691355  -1.51498713
 C   0.78403498  -0.57420442  -0.16286254
 N  -0.59845056  -1.95633055  -1.71396085
 S  -0.61880654  -3.34696325  -0.90354207
 N   0.64736376  -3.58670869   0.04038143
Se   1.78264464  -2.26464202   0.47605941
 C  -0.80105539  -1.26740157   2.52205311
Si  -0.66640048   0.00896694   1.13811036
 C  -0.13019733   1.68450016   1.82217226
 C  -2.26681423   0.17833230   0.15495605
 H   2.38321404   0.63413906   0.76860710
 H   3.05853219   1.81445400  -1.27796900
 H   1.89231870   1.35720019  -3.44053836
 H   0.17891078  -0.42813089  -3.60797343
 H   0.12210738  -1.34832220   3.11672733
 H  -1.59872062  -0.91672906   3.20092663
 H  -1.08559412  -2.27077047   2.16924505
 H   0.78624787   1.62976324   2.43059130
 H  -0.93835336   2.04592000   2.48163366
 H   0.01050500   2.43384770   1.02755226
 H  -2.63073054  -0.77189937  -0.26219409
 H  -2.16660312   0.90745522  -0.66486618
 H  -3.03847817   0.55850220   0.84656269
 27
 Energy -3579.008233095 Gradient 0.00011902
 C   1.90189248   0.38956371  -0.17097545
 C   2.27144105   1.06744790  -1.29596533
 C   1.60504040   0.81492723  -2.53067492
 C   0.64046678  -0.16010800  -2.64148908
 C   0.26430393  -0.94062751  -1.51508673
 C   0.78724973  -0.57861037  -0.15988621
 N  -0.59340033  -1.94859755  -1.72410894
 S  -0.62066035  -3.34344924  -0.92105076
 N   0.63924739  -3.59134331   0.02955572
Se   1.77587365  -2.27467778   0.47738890
 C  -0.75389989  -1.22999470   2.55697392
Si  -0.66328232   0.01200582   1.13897892
 C  -0.15447513   1.71767526   1.76744451
 C  -2.28077756   0.12311550   0.17545311
 H   2.39180490   0.61530000   0.78177596
 H   3.06898690   1.81243105  -1.25454789
 H   1.89846243   1.37945343  -3.41973720
 H   0.18259756  -0.40188219  -3.60305710
 H   0.17951707  -1.28135140   3.13893773
 H  -1.54697840  -0.87654033   3.23977848
 H  -1.02634440  -2.24619052   2.23197885
 H   0.76626321   1.69919135   2.37139072
 H  -0.96573547   2.08468583   2.41995419
 H  -0.03209669   2.44410347   0.94885226
 H  -2.63803643  -0.84560592  -0.20292987
 H  -2.20650553   0.82598875  -0.66958846
 H  -3.04615214   0.51458957   0.86787436
 27
 Energy -3579.008134519 Gradient 0.00020772
 C   1.90949240   0.37653765  -0.16341965
 C   2.26934986   1.07158724  -1.28117929
 C   1.59003136   0.83900841  -2.51247116
 C   0.62618125  -0.13635465  -2.62975042
 C   0.26300081  -0.93656257  -1.51298592
 C   0.79138191  -0.58735167  -0.15719773
 N  -0.58882185  -1.94695202  -1.73382820
 S  -0.61204516  -3.35082272  -0.94606251
 N   0.64025422  -3.60277816   0.01377621
Se   1.76843368  -2.28762448   0.48523483
 C  -0.71746597  -1.18641461   2.58511530
Si  -0.65723666   0.02234272   1.13757256
 C  -0.16247683   1.75030588   1.71449911
 C  -2.28575687   0.08996824   0.18888180
 H   2.40790841   0.58766097   0.78845303
 H   3.06822596   1.81490940  -1.23608061
 H   1.87339032   1.41853326  -3.39513231
 H   0.16054664  -0.36447432  -3.59096587
 H   0.22397188  -1.21761898   3.15554080
 H  -1.50447939  -0.82458628   3.27059220
 H  -0.98549400  -2.21163283   2.28530915
 H   0.76261936   1.75831208   2.31187349
 H  -0.97312234   2.12783476   2.36173789
 H  -0.05257867   2.45384844   0.87446044
 H  -2.63676641  -0.89202004  -0.16001914
 H  -2.22938758   0.77160703  -0.67461280
 H  -3.04754951   0.49062127   0.88007143
 27
 Energy -3579.007978703 Gradient 0.00031597
 C   1.91690123   0.36130209  -0.16171507
 C   2.25603702   1.07969917  -1.27147709
 C   1.55361196   0.87082875  -2.49358716
 C   0.59355209  -0.10854397  -2.61394965
 C   0.25627671  -0.93536191  -1.50871406
 C   0.79673208  -0.59928869  -0.15550950
 N  -0.58508219  -1.95202125  -1.74141328
 S  -0.59326573  -3.36831202  -0.97519637
 N   0.65095055  -3.61984055  -0.00470643
Se   1.76135095  -2.30222871   0.49889263
 C  -0.69880872  -1.14477133   2.60152454
Si  -0.64826077   0.03877521   1.13334440
 C  -0.15148671   1.77818643   1.67317781
 C  -2.28084805   0.08645954   0.19085600
 H   2.43081460   0.55506946   0.78579337
 H   3.05462082   1.82327022  -1.22608070
 H   1.81666316   1.47090974  -3.36880003
 H   0.11356224  -0.32078630  -3.57178342
 H   0.24423545  -1.16296052   3.16990113
 H  -1.48556268  -0.77463520   3.28292555
 H  -0.96367117  -2.17577688   2.31896891
 H   0.77674445   1.79888411   2.26523371
 H  -0.95931624   2.16821404   2.31653688
 H  -0.04644664   2.46453621   0.81846718
 H  -2.62618933  -0.90142301  -0.14706450
 H  -2.23172246   0.75987088  -0.67949500
 H  -3.04296045   0.48869248   0.88077602
 27
 Energy -3579.007719486 Gradient 0.00042751
 C   1.92368520   0.34656918  -0.16280217
 C   2.23721399   1.09043216  -1.26365974
 C   1.50841479   0.90497103  -2.47357657
 C   0.55427773  -0.08063530  -2.59586040
 C   0.24822336  -0.93601075  -1.50354118
 C   0.80324227  -0.61250025  -0.15453975
 N  -0.58149866  -1.95983986  -1.74731258
 S  -0.57167593  -3.38804403  -1.00264566
 N   0.66463009  -3.63805650  -0.02167606
Se   1.75562754  -2.31729680   0.51358680
 C  -0.69209448  -1.10867484   2.60920495
Si  -0.63854433   0.05658484   1.12702634
 C  -0.13179066   1.80067810   1.64194788
 C  -2.27084125   0.09958136   0.18422761
 H   2.45515371   0.52311379   0.77855054
 H   3.03400912   1.83595076  -1.21946821
 H   1.74683426   1.52727443  -3.34030321
 H   0.05749423  -0.27699147  -3.54855575
 H   0.25198314  -1.12464170   3.17603270
 H  -1.47589160  -0.72650258   3.28739949
 H  -0.96176913  -2.14174724   2.33902113
 H   0.79868415   1.82529418   2.23023982
 H  -0.93590685   2.20262573   2.28269718
 H  -0.02696306   2.47489349   0.77767741
 H  -2.61157891  -0.88944520  -0.15526606
 H  -2.22277657   0.77418647  -0.68521819
 H  -3.03524974   0.49801240   0.87372201
 27
 Energy -3579.007347782 Gradient 0.00055693
 C   1.93097653   0.33252132  -0.16471531
 C   2.21603131   1.10305934  -1.25536145
 C   1.45925782   0.94046214  -2.45087959
 C   0.51278582  -0.05292355  -2.57523962
 C   0.24044307  -0.93733946  -1.49736521
 C   0.81159349  -0.62644262  -0.15374133
 N  -0.57816975  -1.96790061  -1.75143157
 S  -0.55090646  -3.40651014  -1.02637677
 N   0.67799970  -3.65599756  -0.03604694
Se   1.75173152  -2.33311871   0.52753556
 C  -0.69061075  -1.07608467   2.61172286
Si  -0.62883591   0.07404463   1.11859584
 C  -0.11086148   1.82072332   1.61303933
 C  -2.25853343   0.11824272   0.17156977
 H   2.48118616   0.49167037   0.76908114
 H   3.00966137   1.85198153  -1.21281357
 H   1.67053907   1.58599854  -3.30762337
 H  -0.00175030  -0.23347044  -3.52166588
 H   0.25527478  -1.10000769   3.17517054
 H  -1.46677056  -0.67711735   3.28911305
 H  -0.97596694  -2.10740023   2.35101040
 H   0.82069157   1.84709852   2.19945583
 H  -0.91224929   2.23387151   2.25017195
 H  -0.00393862   2.48432942   0.74097110
 H  -2.59593035  -0.86991639  -0.17385507
 H  -2.20737470   0.79685760  -0.69454105
 H  -3.02628610   0.51243869   0.85984369
 27
 Energy -3579.006860378 Gradient 0.00071906
 C   1.93905334   0.31941865  -0.16670873
 C   2.19285389   1.11807007  -1.24523425
 C   1.40743744   0.97750323  -2.42459444
 C   0.47034583  -0.02506765  -2.55168335
 C   0.23372091  -0.93894406  -1.49012222
 C   0.82254601  -0.64118539  -0.15309485
 N  -0.57515310  -1.97528148  -1.75319382
 S  -0.53269524  -3.42250650  -1.04495490
 N   0.68960842  -3.67342161  -0.04695238
Se   1.75043942  -2.35014715   0.54009571
 C  -0.69347519  -1.04610013   2.60926800
Si  -0.61950801   0.09099594   1.10727833
 C  -0.09091103   1.83953593   1.58310095
 C  -2.24509324   0.13813650   0.15339423
 H   2.50902923   0.46087350   0.75819838
 H   2.98180084   1.87196913  -1.20412026
 H   1.58944977   1.64717412  -3.26947966
 H  -0.06301743  -0.18979676  -3.49058769
 H   0.25109404  -1.07401450   3.17470420
 H  -1.46763853  -0.63487258   3.28163486
 H  -0.98754664  -2.07665256   2.35535783
 H   0.84262170   1.86763413   2.16619275
 H  -0.88865708   2.26298007   2.21808598
 H   0.01635919   2.49326461   0.70372132
 H  -2.57861096  -0.84827316  -0.20074661
 H  -2.18994387   0.82286452  -0.70757114
 H  -3.01697082   0.52634389   0.84038412
 27
 Energy -3579.006232278 Gradient 0.00091747
 C   1.94896746   0.30669414  -0.16875205
 C   2.16950992   1.13426259  -1.23317349
 C   1.35434877   1.01533612  -2.39427690
 C   0.42729897   0.00323165  -2.52468165
 C   0.22812173  -0.94035773  -1.48154495
 C   0.83641332  -0.65657590  -0.15252509
 N  -0.57326462  -1.98101594  -1.75200708
 S  -0.51816804  -3.43522625  -1.05767865
 N   0.69868520  -3.68988601  -0.05416721
Se   1.75222924  -2.36831575   0.55080919
 C  -0.69919807  -1.01895036   2.60152176
Si  -0.61081735   0.10716118   1.09269857
 C  -0.07443016   1.85779177   1.55091277
 C  -2.23179114   0.15746832   0.13082221
 H   2.53966388   0.43003218   0.74573521
 H   2.95293307   1.89390256  -1.19338881
 H   1.50522597   1.70977929  -3.22521506
 H  -0.12650612  -0.14487423  -3.45456239
 H   0.24320124  -1.05220170   3.17017396
 H  -1.47215383  -0.59670183   3.26844141
 H  -1.00178411  -2.04810997   2.35192263
 H   0.86036543   1.88907932   2.13171533
 H  -0.87026125   2.28984704   2.18257181
 H   0.03287291   2.50174111   0.66445577
 H  -2.56016825  -0.82623247  -0.23530354
 H  -2.17379998   0.85141674  -0.72249701
 H  -3.00835901   0.53627223   0.81789397
 27
 Energy -3579.005417811 Gradient 0.00115889
 C   1.96147447   0.29400034  -0.17107156
 C   2.14811250   1.15008640  -1.21993504
 C   1.30200167   1.05277846  -2.36034848
 C   0.38407483   0.03211237  -2.49387318
 C   0.22314620  -0.94079427  -1.47117602
 C   0.85333161  -0.67205920  -0.15216419
 N  -0.57364374  -1.98419784  -1.74718751
 S  -0.50747922  -3.44433855  -1.06493682
 N   0.70529201  -3.70511126  -0.05841766
Se   1.75714283  -2.38731131   0.55981331
 C  -0.70689208  -0.99638765   2.58738315
Si  -0.60349992   0.12262314   1.07495988
 C  -0.06249828   1.87573599   1.51628338
 C  -2.22046237   0.17586623   0.10581521
 H   2.57382983   0.39905947   0.73156276
 H   2.92625747   1.91519365  -1.18194271
 H   1.42119130   1.77147319  -3.17568365
 H  -0.19185614  -0.09863980  -3.41287132
 H   0.23279997  -1.03657277   3.15993413
 H  -1.47951107  -0.56609566   3.24950358
 H  -1.01712196  -2.02332507   2.33798248
 H   0.87246855   1.91211094   2.09633412
 H  -0.85850888   2.31539648   2.14251815
 H   0.04536649   2.50941806   0.62258554
 H  -2.54077594  -0.80356818  -0.27828473
 H  -2.16292870   0.88456547  -0.73516552
 H  -3.00210058   0.53804117   0.79609771
 27
 Energy -3579.004385855 Gradient 0.00145165
 C   1.97646986   0.28164328  -0.17407558
 C   2.13000630   1.16462350  -1.20667531
 C   1.25244089   1.08853834  -2.32423614
 C   0.34159609   0.06108612  -2.45974914
 C   0.21879873  -0.93998008  -1.45898035
 C   0.87312781  -0.68697634  -0.15213572
 N  -0.57666690  -1.98450350  -1.73826358
 S  -0.50014810  -3.45002245  -1.06756780
 N   0.71001918  -3.71908492  -0.06076425
Se   1.76488149  -2.40700111   0.56764778
 C  -0.71521665  -0.97927880   2.56609130
Si  -0.59861714   0.13807816   1.05417646
 C  -0.05544830   1.89377170   1.48021055
 C  -2.21348787   0.19344449   0.08038689
 H   2.61099874   0.36869154   0.71508098
 H   2.90380187   1.93420752  -1.17144574
 H   1.34039029   1.83004456  -3.12299107
 H  -0.25840213  -0.05165769  -3.36574332
 H   0.22208839  -1.02804209   3.14168208
 H  -1.48783421  -0.54530018   3.22572543
 H  -1.03175264  -2.00316808   2.31185768
 H   0.87952527   1.93604248   2.05967866
 H  -0.85239770   2.33970479   2.10083899
 H   0.05244478   2.51761322   0.57967649
 H  -2.52213169  -0.77989466  -0.32766357
 H  -2.16196829   0.92309695  -0.74279252
 H  -2.99996311   0.53016109   0.77828876
 27
 Energy -3579.003085193 Gradient 0.00178485
 C   1.99382049   0.26975239  -0.17836680
 C   2.11585386   1.17752365  -1.19471182
 C   1.20738252   1.12162382  -2.28774381
 C   0.30078781   0.08961412  -2.42317030
 C   0.21486961  -0.93758834  -1.44501229
 C   0.89579451  -0.70115168  -0.15308052
 N  -0.58255041  -1.98189596  -1.72530387
 S  -0.49517325  -3.45261177  -1.06693249
 N   0.71323644  -3.73192924  -0.06181629
Se   1.77504532  -2.42735632   0.57486675
 C  -0.72216719  -0.96726897   2.53784531
Si  -0.59759798   0.15430264   1.03072867
 C  -0.05314593   1.91178071   1.44435086
 C  -2.21341418   0.21052846   0.05686514
 H   2.65108904   0.33876197   0.69588224
 H   2.88626078   1.95064134  -1.16281013
 H   1.26600833   1.88351846  -3.06980350
 H  -0.32441348  -0.00542765  -3.31405383
 H   0.21401984  -1.02521065   3.11416584
 H  -1.49423718  -0.53424653   3.19866633
 H  -1.04341091  -1.98762022   2.27514533
 H   0.88061810   1.95849715   2.02520237
 H  -0.85251881   2.36296131   2.05820031
 H   0.05670255   2.52707106   0.53825689
 H  -2.50696417  -0.75447692  -0.38080512
 H  -2.17428041   0.96643110  -0.74276972
 H  -3.00341035   0.51249845   0.76668182
 27
 Energy -3579.001480856 Gradient 0.00214132
 C   2.01331057   0.25827674  -0.18481118
 C   2.10558879   1.18904336  -1.18505608
 C   1.16811383   1.15149857  -2.25284995
 C   0.26290394   0.11696369  -2.38530248
 C   0.21164779  -0.93378304  -1.42958861
 C   0.92213985  -0.71512944  -0.15601642
 N  -0.59112569  -1.97671875  -1.70888959
 S  -0.49160526  -3.45262772  -1.06462236
 N   0.71458714  -3.74364302  -0.06181024
Se   1.78733725  -2.44830749   0.58189799
 C  -0.72641086  -0.95955538   2.50376545
Si  -0.60256688   0.17257187   1.00575766
 C  -0.05452844   1.92978980   1.41153437
 C  -2.22222420   0.22665805   0.03645352
 H   2.69389773   0.30972181   0.67255246
 H   2.87364992   1.96459102  -1.15718945
 H   1.19982415   1.93078958  -3.01922285
 H  -0.38828546   0.03901535  -3.25920950
 H   0.21167571  -1.02652803   3.07570874
 H  -1.49602586  -0.53253262   3.17123707
 H  -1.05069584  -1.97602552   2.22972481
 H   0.87664748   1.97619557   1.99640956
 H  -0.85662850   2.38624442   2.01807181
 H   0.06123861   2.53935395   0.50237444
 H  -2.49681215  -0.72825149  -0.43408308
 H  -2.20279308   1.01188836  -0.73508683
 H  -3.01444160   0.48536890   0.76114794
 27
 Energy -3578.999529819 Gradient 0.00243326
 C   2.03602801   0.24636206  -0.19489914
 C   2.09867678   1.20036244  -1.17821290
 C   1.13601344   1.17773037  -2.22137693
 C   0.22973610   0.14200603  -2.34730162
 C   0.21014125  -0.92956112  -1.41348151
 C   0.95624161  -0.73181735  -0.16445762
 N  -0.60265549  -1.96972892  -1.68999739
 S  -0.48856330  -3.45082956  -1.06239103
 N   0.71285720  -3.75422945  -0.06020151
Se   1.80111250  -2.46898055   0.58878588
 C  -0.72763950  -0.95525453   2.46691068
Si  -0.61676603   0.19402672   0.98259623
 C  -0.05766189   1.94714264   1.38393972
 C  -2.24119130   0.24162597   0.01958132
 H   2.74118024   0.28024542   0.64343516
 H   2.86380583   1.97894644  -1.15317931
 H   1.14423182   1.97039666  -2.97444660
 H  -0.44675234   0.07894714  -3.20302401
 H   0.21626297  -1.03019618   3.02790791
 H  -1.49139033  -0.53832320   3.14750101
 H  -1.05444843  -1.96750733   2.18066495
 H   0.87094065   1.98519579   1.97323244
 H  -0.86012763   2.41125993   1.98451707
 H   0.06754326   2.55331381   0.47385209
 H  -2.49246532  -0.70422532  -0.48148538
 H  -2.24430034   1.05294637  -0.72445599
 H  -3.03503746   0.45443283   0.75748173
 27
 Energy -3578.997240428 Gradient 0.00229340
 C   2.06191166   0.23351345  -0.20862516
 C   2.09420245   1.21199073  -1.17381503
 C   1.11254361   1.19939603  -2.19501682
 C   0.20259739   0.16366714  -2.31026290
 C   0.21110181  -0.92542834  -1.39701916
 C   1.00401749  -0.75563857  -0.18384643
 N  -0.61651664  -1.96245981  -1.66924404
 S  -0.48535228  -3.44804344  -1.06114488
 N   0.70748349  -3.76434052  -0.05725590
Se   1.81485847  -2.48729099   0.59497560
 C  -0.72676870  -0.95336094   2.43151666
Si  -0.64199927   0.21796283   0.96536838
 C  -0.06059601   1.96206332   1.36194798
 C  -2.26801188   0.25512379   0.00659347
 H   2.79188036   0.25007745   0.60851328
 H   2.85390082   1.99580167  -1.14867361
 H   1.10036899   2.00153252  -2.93796169
 H  -0.49958978   0.11467370  -3.14619162
 H   0.22530968  -1.03314075   2.97723705
 H  -1.48278670  -0.54782075   3.12796592
 H  -1.05568046  -1.96173348   2.13459864
 H   0.86625619   1.98420227   1.95455635
 H  -0.85948739   2.43824171   1.95838885
 H   0.07661002   2.56488982   0.45155420
 H  -2.49445337  -0.68398786  -0.51856754
 H  -2.29117784   1.08629392  -0.71465409
 H  -3.06456293   0.42714044   0.75280295
 27
 Energy -3578.994840802 Gradient 0.00170378
 C   2.08989555   0.21960241  -0.22417677
 C   2.09198351   1.22200698  -1.17152992
 C   1.09599603   1.21728833  -2.17289144
 C   0.18074984   0.18230030  -2.27412439
 C   0.21372380  -0.92063580  -1.37915043
 C   1.06380285  -0.78646203  -0.21334849
 N  -0.63034669  -1.95603338  -1.64693450
 S  -0.48220958  -3.44464561  -1.06034655
 N   0.70058843  -3.77430160  -0.05450204
Se   1.82741494  -2.50210685   0.59994583
 C  -0.72581524  -0.95255060   2.39923224
Si  -0.67518146   0.24205492   0.95380538
 C  -0.06278265   1.97312035   1.34389858
 C  -2.29899332   0.26763224  -0.00282969
 H   2.84383484   0.22136667   0.57120363
 H   2.84553008   2.01172615  -1.14344189
 H   1.06719999   2.02575186  -2.90822993
 H  -0.54555971   0.14429278  -3.08975545
 H   0.23521228  -1.03522986   2.92796659
 H  -1.47242168  -0.55644184   3.11211131
 H  -1.05808997  -1.95740322   2.09531586
 H   0.86242658   1.97670229   1.93893328
 H  -0.85617684   2.46344340   1.93725463
 H   0.08597889   2.57183669   0.43279027
 H  -2.49968407  -0.66841692  -0.54452401
 H  -2.33741443   1.11097439  -0.70872683
 H  -3.09964809   0.40611601   0.74622704
 27
 Energy -3578.99281721 Gradient 0.00101838
 C   2.12029450   0.20426671  -0.24077420
 C   2.09289366   1.22857345  -1.17101396
 C   1.08306802   1.23320049  -2.15235711
 C   0.16204801   0.19953563  -2.23754726
 C   0.21671705  -0.91434983  -1.35812018
 C   1.12727808  -0.81909709  -0.24606444
 N  -0.64236057  -1.94995870  -1.62306327
 S  -0.47944716  -3.44081946  -1.05884659
 N   0.69492654  -3.78425730  -0.05330405
Se   1.83899614  -2.51423214   0.60375810
 C  -0.72656422  -0.95192398   2.36864696
Si  -0.71196780   0.26414446   0.94398895
 C  -0.06475629   1.98035733   1.32676044
 C  -2.33265381   0.28008883  -0.00994951
 H   2.89843268   0.19232526   0.53052171
 H   2.84194689   2.02253168  -1.14127052
 H   1.03802680   2.04795961  -2.87970785
 H  -0.58939186   0.17265000  -3.03075072
 H   0.24341450  -1.03714912   2.87964028
 H  -1.46268021  -0.56317115   3.09738198
 H  -1.06383484  -1.95346833   2.06001247
 H   0.85929303   1.96428852   1.92293177
 H  -0.85078372   2.48515977   1.91885330
 H   0.09481063   2.57535849   0.41524112
 H  -2.51136510  -0.65398728  -0.56335734
 H  -2.38308601   1.13216429  -0.70433907
 H  -3.13720434   0.39240492   0.73987685
 27
 Energy -3578.991464713 Gradient 0.00044586
 C   2.15426595   0.18702897  -0.25928436
 C   2.09782052   1.23095041  -1.17235623
 C   1.07121145   1.24822656  -2.13098564
 C   0.14417783   0.21692153  -2.19852332
 C   0.21883484  -0.90635490  -1.33261677
 C   1.18766983  -0.84919298  -0.27598176
 N  -0.65258472  -1.94307244  -1.59662418
 S  -0.47693563  -3.43658472  -1.05620238
 N   0.69259221  -3.79385935  -0.05408356
Se   1.85012178  -2.52482461   0.60657710
 C  -0.73032503  -0.95167634   2.33750055
Si  -0.74935926   0.28334446   0.93219688
 C  -0.06678876   1.98395541   1.30908830
 C  -2.36915850   0.29421836  -0.01530891
 H   2.95674871   0.16314174   0.48627716
 H   2.84526872   2.02667671  -1.14355859
 H   1.01091791   2.06929582  -2.84971449
 H  -0.63105877   0.19940486  -2.96876340
 H   0.24776095  -1.03840530   2.83204609
 H  -1.45574090  -0.56850657   3.08080612
 H  -1.07297013  -1.95047115   2.02670398
 H   0.85647696   1.94933878   1.90515909
 H  -0.84488264   2.50194468   1.90139516
 H   0.10138802   2.57626853   0.39747976
 H  -2.53008508  -0.63902217  -0.57660358
 H  -2.42904872   1.15150459  -0.70224769
 H  -3.17648335   0.38638407   0.73435810
 27
 Energy -3578.990752822 Gradient 0.00003338
 C   2.19082873   0.16813962  -0.28023345
 C   2.10649880   1.22973452  -1.17546712
 C   1.05978897   1.26263470  -2.10805896
 C   0.12652014   0.23490878  -2.15702034
 C   0.21957975  -0.89708100  -1.30309642
 C   1.24118706  -0.87489877  -0.30053272
 N  -0.66196133  -1.93468847  -1.56719779
 S  -0.47456575  -3.43190442  -1.05223541
 N   0.69422096  -3.80293296  -0.05741513
Se   1.86129797  -2.53456850   0.60886167
 C  -0.73709395  -0.95121982   2.30551764
Si  -0.78551339   0.29899955   0.91654188
 C  -0.06941812   1.98427648   1.29058783
 C  -2.40819277   0.31028262  -0.01982188
 H   3.01767195   0.13207916   0.43741372
 H   2.85488758   2.02491434  -1.15142429
 H   0.98345944   2.09123477  -2.81627323
 H  -0.67263816   0.22782296  -2.90271128
 H   0.24891460  -1.04104240   2.78312892
 H  -1.45043818  -0.57228023   3.06322571
 H  -1.08693334  -1.94711065   1.99377032
 H   0.85503658   1.93045478   1.88312968
 H  -0.83697722   2.51246948   1.88840802
 H   0.10394027   2.57752431   0.38073291
 H  -2.55837727  -0.62029490  -0.58906234
 H  -2.47662152   1.17335251  -0.69862306
 H  -3.21559807   0.38639415   0.73161533
 27
 Energy -3578.990548479  ZPE 0.195639  G(298.15) 94.63
 C   2.22868090   0.14836964  -0.30252813
 C   2.11824125   1.22575793  -1.17976711
 C   1.04943728   1.27581581  -2.08350771
 C   0.10960862   0.25272357  -2.11296847
 C   0.21924590  -0.88708863  -1.26946736
 C   1.28782597  -0.89628748  -0.31905013
 N  -0.67097957  -1.92508006  -1.53391292
 S  -0.47201235  -3.42700424  -1.04648225
 N   0.70009052  -3.81163037  -0.06308201
Se   1.87280886  -2.54368716   0.61078004
 C  -0.74700052  -0.95041520   2.27288547
Si  -0.81917604   0.31139792   0.89658825
 C  -0.07334107   1.98237995   1.27149062
 C  -2.44783778   0.32718857  -0.02455661
 H   3.07926445   0.10040090   0.38586160
 H   2.86940151   2.01871836  -1.16327263
 H   0.95779514   2.11191924  -2.78073041
 H  -0.71183396   0.25529828  -2.83409836
 H   0.24582460  -1.04247553   2.73549033
 H  -1.44903738  -0.57433391   3.04296309
 H  -1.10326364  -1.94425575   1.96225350
 H   0.85442629   1.91060060   1.85669020
 H  -0.82922340   2.51598146   1.87993077
 H   0.09999848   2.58080668   0.36522477
 H  -2.59154772  -0.60074077  -0.60034433
 H  -2.52429888   1.19490199  -0.69651459
 H  -3.25309747   0.39073817   0.73012438
 27
 Energy -3578.990709075 Gradient 0.00003338
 C   2.26600490   0.12784474  -0.32628177
 C   2.13181840   1.21942180  -1.18575099
 C   1.03983787   1.28779024  -2.05796102
 C   0.09283340   0.27043266  -2.06728488
 C   0.21743670  -0.87658470  -1.23322934
 C   1.32729664  -0.91399631  -0.33254854
 N  -0.68059015  -1.91453830  -1.49731678
 S  -0.46934146  -3.42189105  -1.03973344
 N   0.70913725  -3.81985053  -0.07115377
Se   1.88426502  -2.55232706   0.61243032
 C  -0.76053138  -0.95034450   2.23907855
Si  -0.84936027   0.32127231   0.87310016
 C  -0.07782370   1.97902582   1.25265581
 C  -2.48683268   0.34696417  -0.02920830
 H   3.13947860   0.06744516   0.33148612
 H   2.88744038   2.00846724  -1.17977932
 H   0.93365133   2.13139683  -2.74377779
 H  -0.74948965   0.28294897  -2.76383748
 H   0.23718241  -1.04472568   2.69045021
 H  -1.45389086  -0.57682786   3.01842567
 H  -1.12190880  -1.94230430   1.92867900
 H   0.85729394   1.89061700   1.82357323
 H  -0.81890923   2.51214902   1.87978345
 H   0.08716051   2.58760621   0.35183411
 H  -2.63140954  -0.57840250  -0.60912892
 H  -2.57056300   1.21857409  -0.69519278
 H  -3.28655207   0.40313011   0.73169604
 27
 Energy -3578.991162296 Gradient 0.00032504
 C   2.30137113   0.10812513  -0.35174768
 C   2.14490266   1.21149957  -1.19501276
 C   1.03051590   1.29646706  -2.03537736
 C   0.07694310   0.28472940  -2.02344559
 C   0.21325866  -0.86542486  -1.19186804
 C   1.36049199  -0.92776774  -0.34089418
 N  -0.69168643  -1.90375262  -1.45731905
 S  -0.46625608  -3.41681811  -1.03240832
 N   0.72121902  -3.82744863  -0.08178791
Se   1.89567256  -2.55993364   0.61423196
 C  -0.77802094  -0.95018500   2.20414255
Si  -0.87672231   0.32905201   0.84584037
 C  -0.08288858   1.97427258   1.23575666
 C  -2.52540553   0.37047204  -0.03393837
 H   3.19704263   0.03540920   0.27392395
 H   2.90539512   1.99601572  -1.20237813
 H   0.91110676   2.14599480  -2.71147849
 H  -0.78457645   0.30520206  -2.69590300
 H   0.22398891  -1.05022749   2.64459151
 H  -1.46140989  -0.57641739   2.99211453
 H  -1.14747198  -1.93934870   1.89454015
 H   0.86254523   1.86838595   1.78636302
 H  -0.80639952   2.49993790   1.88925014
 H   0.06794231   2.59937615   0.34415071
 H  -2.67979697  -0.55272534  -0.61481482
 H  -2.61370170   1.24485604  -0.69569164
 H  -3.31612970   0.42707256   0.73604460
 27
 Energy -3578.991769203 Gradient 0.00053614
 C   2.33360518   0.08725126  -0.37824807
 C   2.15775084   1.20263708  -1.20466893
 C   1.02124475   1.30556521  -2.01041250
 C   0.06044325   0.30017794  -1.97786500
 C   0.21051305  -0.85704930  -1.15734030
 C   1.38849108  -0.94121861  -0.34873665
 N  -0.70317046  -1.89354425  -1.41394358
 S  -0.46285541  -3.41238661  -1.02339769
 N   0.73663601  -3.83493277  -0.09459635
Se   1.90716149  -2.56714845   0.61584215
 C  -0.79884780  -0.94971676   2.16924911
Si  -0.90148926   0.33651543   0.81734214
 C  -0.08944501   1.96989168   1.22145459
 C  -2.56105641   0.39577372  -0.04044970
 H   3.24887772   0.00240882   0.21665449
 H   2.92354507   1.98184444  -1.22560508
 H   0.88833943   2.16212473  -2.67485737
 H  -0.81820562   0.32994192  -2.62746783
 H   0.20691083  -1.05935914   2.59881159
 H  -1.47043093  -0.57237456   2.96553737
 H  -1.18035783  -1.93458023   1.86092265
 H   0.87038837   1.84843607   1.74328242
 H  -0.79190542   2.47967034   1.90968505
 H   0.03800993   2.61730776   0.34253871
 H  -2.72834084  -0.52543075  -0.62075000
 H  -2.65304335   1.27229026  -0.69879636
 H  -3.34136987   0.45528937   0.73971024
 27
 Energy -3578.992461343 Gradient 0.00067917
 C   2.36390595   0.06506714  -0.40598433
 C   2.16987666   1.19385959  -1.21282744
 C   1.01111863   1.31655884  -1.98074305
 C   0.04419639   0.31590167  -1.93138896
 C   0.20891165  -0.85062057  -1.12523414
 C   1.41310182  -0.95420487  -0.35677286
 N  -0.71317144  -1.88456317  -1.37285798
 S  -0.45991845  -3.40867403  -1.01375613
 N   0.75241147  -3.84246320  -0.10800262
Se   1.91892698  -2.57518739   0.61624868
 C  -0.82218342  -0.94936547   2.13450112
Si  -0.92460112   0.34539917   0.79010431
 C  -0.09746904   1.96745684   1.21089250
 C  -2.59315936   0.42395883  -0.04869912
 H   3.29757577  -0.03370473   0.15713406
 H   2.94093794   1.96741509  -1.24738142
 H   0.86367522   2.18250928  -2.62970997
 H  -0.85095204   0.35722947  -2.55750341
 H   0.18694513  -1.07281024   2.55245198
 H  -1.48054160  -0.56853084   2.93992469
 H  -1.21847405  -1.92788659   1.82497669
 H   0.88516373   1.83310760   1.68514750
 H  -0.76803122   2.44873336   1.94957367
 H  -0.01211027   2.64552940   0.35054270
 H  -2.77515064  -0.49416790  -0.62920310
 H  -2.68761099   1.30377276  -0.70223298
 H  -3.36326883   0.48711286   0.74123784
 27
 Energy -3578.993168527 Gradient 0.00072242
 C   2.39185143   0.04381668  -0.43354973
 C   2.18032298   1.18533886  -1.22100155
 C   1.00110647   1.32581193  -1.95095846
 C   0.02962713   0.32820994  -1.88593314
 C   0.20827581  -0.84617297  -1.09332933
 C   1.43507636  -0.96576689  -0.36221523
 N  -0.72133479  -1.87713299  -1.33271756
 S  -0.45684772  -3.40605521  -1.00382894
 N   0.76842431  -3.84968875  -0.12111839
Se   1.93174733  -2.58399127   0.61547241
 C  -0.84872714  -0.94808438   2.09994982
Si  -0.94836309   0.35699351   0.76463062
 C  -0.10727410   1.96750347   1.20367045
 C  -2.62407006   0.45557831  -0.05821059
 H   3.34236074  -0.06785589   0.09801009
 H   2.95583594   1.95370981  -1.26967826
 H   0.83987196   2.20018600  -2.58502980
 H  -0.87849314   0.37739873  -2.49243682
 H   0.16402240  -1.08910850   2.50370840
 H  -1.49044002  -0.56355959   2.91666678
 H  -1.26290465  -1.91829808   1.78820667
 H   0.90211225   1.82281487   1.61486662
 H  -0.73467548   2.41130597   2.00124134
 H  -0.07573743   2.68051708   0.36843504
 H  -2.82169934  -0.46031804  -0.63697348
 H  -2.71870660   1.33725186  -0.70905925
 H  -3.38451190   0.52476638   0.74050500
 27
 Energy -3578.993830167 Gradient 0.00069150
 C   2.41610827   0.02294602  -0.46018373
 C   2.18910750   1.17731615  -1.22776624
 C   0.99125624   1.33482889  -1.91929703
 C   0.01560843   0.33903976  -1.84088205
 C   0.21049501  -0.84617973  -1.06850574
 C   1.45466193  -0.97783820  -0.36872343
 N  -0.72701675  -1.87228775  -1.29511656
 S  -0.45352894  -3.40550900  -0.99250974
 N   0.78490693  -3.85743572  -0.13335064
Se   1.94582521  -2.59399034   0.61354174
 C  -0.87812711  -0.94435402   2.06620800
Si  -0.97377585   0.37341226   0.74248301
 C  -0.11862029   1.97173343   1.19909381
 C  -2.65396971   0.48992770  -0.06918283
 H   3.38086175  -0.10076641   0.04213563
 H   2.96834137   1.94092928  -1.28960100
 H   0.81561514   2.21865614  -2.53619238
 H  -0.90379158   0.39653884  -2.42945550
 H   0.13862467  -1.11008771   2.45064478
 H  -1.49651961  -0.55336339   2.89756969
 H  -1.31823631  -1.90233179   1.75269326
 H   0.91607298   1.81901678   1.53887540
 H  -0.69444920   2.37498213   2.05461855
 H  -0.14361380   2.71860498   0.39385761
 H  -2.86537614  -0.42364150  -0.64660326
 H  -2.74778662   1.37370280  -0.71721607
 H  -3.40660182   0.56441998   0.73655733
 27
 Energy -3578.994422842 Gradient 0.00062931
 C   2.43688841   0.00346201  -0.48484013
 C   2.19493798   1.17083221  -1.23169488
 C   0.98034343   1.34354086  -1.88506597
 C   0.00205834   0.34724657  -1.79597970
 C   0.21474988  -0.85044838  -1.04863489
 C   1.47279029  -0.99047686  -0.37590711
 N  -0.72865478  -1.87133868  -1.26409052
 S  -0.45001133  -3.40808747  -0.98063578
 N   0.80012314  -3.86623512  -0.14207910
Se   1.96101721  -2.60547196   0.60991289
 C  -0.90895066  -0.93701313   2.03305407
Si  -1.00041874   0.39608482   0.72387695
 C  -0.13104881   1.98138786   1.19827113
 C  -2.68275127   0.52696652  -0.08140748
 H   3.41371594  -0.13017558  -0.00909629
 H   2.97638103   1.93112370  -1.30463994
 H   0.79026360   2.23689704  -2.48358774
 H  -0.92558165   0.41054983  -2.37074539
 H   0.11172332  -1.13227966   2.39324718
 H  -1.49912273  -0.54084466   2.88204729
 H  -1.37872440  -1.87952737   1.71636221
 H   0.92422018   1.82244681   1.46502383
 H  -0.65153220   2.34473159   2.10513424
 H  -0.20866662   2.75886063   0.42587015
 H  -2.90393932  -0.38503801  -0.65768099
 H  -2.77485245   1.41198145  -0.72780287
 H  -3.43045663   0.60555519   0.72868247
 27
 Energy -3578.994970422 Gradient 0.00057138
 C   2.45301267  -0.01409347  -0.50572658
 C   2.19724674   1.16616956  -1.23150707
 C   0.96806931   1.35198442  -1.84789376
 C  -0.01217077   0.35339732  -1.75020201
 C   0.22077335  -0.85958247  -1.03569733
 C   1.48896569  -1.00427595  -0.38445855
 N  -0.72620567  -1.87500201  -1.24096972
 S  -0.44574028  -3.41453674  -0.96902644
 N   0.81366055  -3.87646889  -0.14636149
Se   1.97687364  -2.61826145   0.60480142
 C  -0.93769596  -0.92566193   1.99957469
Si  -1.02724332   0.42530071   0.70787314
 C  -0.14434375   1.99724866   1.20095097
 C  -2.71082974   0.56616460  -0.09327506
 H   3.43951997  -0.15551085  -0.05274230
 H   2.97965790   1.92441640  -1.31346167
 H   0.76302208   2.25513681  -2.42646553
 H  -0.94595507   0.42166519  -2.31441455
 H   0.08656458  -1.15125830   2.33190163
 H  -1.49661160  -0.52754529   2.86835628
 H  -1.43785188  -1.85119205   1.67964883
 H   0.92405565   1.83185466   1.40548437
 H  -0.61560314   2.32620219   2.14647737
 H  -0.26120598   2.79998638   0.45982225
 H  -2.93876031  -0.34527705  -0.66797006
 H  -2.80177740   1.45151847  -0.73931553
 H  -3.45528873   0.64820473   0.71962337
 27
 Energy -3578.995517716 Gradient 0.00054407
 C   2.46510555  -0.02957141  -0.52275061
 C   2.19572270   1.16339606  -1.22687721
 C   0.95384840   1.35999360  -1.80762933
 C  -0.02767339   0.35734316  -1.70288007
 C   0.22771927  -0.87281751  -1.02786105
 C   1.50371682  -1.01921839  -0.39434396
 N  -0.71973854  -1.88328262  -1.22721181
 S  -0.44059714  -3.42487231  -0.95866789
 N   0.82470078  -3.88821986  -0.14536296
Se   1.99245541  -2.63197164   0.59863075
 C  -0.96120793  -0.90954514   1.96560556
Si  -1.05160000   0.45961514   0.69201189
 C  -0.15939525   2.01938463   1.20659097
 C  -2.73830012   0.60660784  -0.10207204
 H   3.45943955  -0.17603871  -0.08876465
 H   2.97782391   1.92102501  -1.31559324
 H   0.73382147   2.27272993  -2.36523527
 H  -0.96485438   0.42797747  -2.26122821
 H   0.06521049  -1.16051203   2.27306534
 H  -1.49226034  -0.51163030   2.85172246
 H  -1.48705899  -1.81978436   1.64349288
 H   0.91503478   1.84772802   1.37189418
 H  -0.59971083   2.32327590   2.17478651
 H  -0.29692555   2.84052859   0.48933357
 H  -2.97183624  -0.30565318  -0.67346091
 H  -2.82976059   1.49055647  -0.74985348
 H  -3.47902512   0.69226652   0.71390808
 27
 Energy -3578.996149449 Gradient 0.00057676
 C   2.47377709  -0.04316376  -0.53663873
 C   2.19127668   1.16192234  -1.21930608
 C   0.93813955   1.36728346  -1.76541542
 C  -0.04466541   0.35968582  -1.65361578
 C   0.23522183  -0.88900763  -1.02450083
 C   1.51716095  -1.03502926  -0.40535361
 N  -0.71017441  -1.89501133  -1.22124882
 S  -0.43471946  -3.43811364  -0.95020371
 N   0.83337296  -3.90067239  -0.14008410
Se   2.00688492  -2.64594627   0.59228851
 C  -0.97967803  -0.88961681   1.93142215
Si  -1.07143472   0.49636563   0.67452582
 C  -0.17615406   2.04599891   1.21488164
 C  -2.76437444   0.64755857  -0.10678359
 H   3.47458668  -0.19262367  -0.11868858
 H   2.97224508   1.91985600  -1.31374627
 H   0.70279110   2.28936817  -2.30098929
 H  -0.98281494   0.43135497  -2.21052677
 H   0.04765315  -1.16299163   2.21646717
 H  -1.48400621  -0.49153876   2.83310828
 H  -1.52909540  -1.78587365   1.60979906
 H   0.90006066   1.86837533   1.36215810
 H  -0.60338180   2.33199086   2.19392518
 H  -0.31913176   2.88066158   0.51429221
 H  -3.00564494  -0.26607540  -0.67290610
 H  -2.85821534   1.52893457  -0.75781659
 H  -3.49901996   0.73898292   0.71407782
 27
 Energy -3578.996901761 Gradient 0.00068694
 C   2.48038261  -0.05565321  -0.54904670
 C   2.18500989   1.16076952  -1.21065551
 C   0.92160818   1.37337349  -1.72233124
 C  -0.06314461   0.36074597  -1.60212890
 C   0.24237981  -0.90654964  -1.02332036
 C   1.52953729  -1.05111180  -0.41734146
 N  -0.69883403  -1.90874576  -1.22126284
 S  -0.42804893  -3.45317716  -0.94388628
 N   0.84082084  -3.91292514  -0.13235566
Se   2.01987257  -2.65960753   0.58642107
 C  -0.99057430  -0.86722947   1.89775239
Si  -1.08792069   0.53385315   0.65522177
 C  -0.19483845   2.07514526   1.22478352
 C  -2.78995153   0.68818476  -0.10732547
 H   3.48674275  -0.20670285  -0.14494518
 H   2.96438326   1.91941144  -1.31066563
 H   0.67154666   2.30418284  -2.23567432
 H  -0.99969932   0.43139846  -2.16233451
 H   0.03748778  -1.14985903   2.17163884
 H  -1.48483208  -0.47590898   2.80753823
 H  -1.54827335  -1.75679718   1.57188907
 H   0.88099691   1.89239496   1.36965672
 H  -0.62293472   2.34815122   2.20687884
 H  -0.33345036   2.92026433   0.53562794
 H  -3.04079466  -0.22762930  -0.66595455
 H  -2.88655648   1.56537872  -0.76367912
 H  -3.51648401   0.78805556   0.71954865
 27
 Energy -3578.997846135 Gradient 0.00085241
 C   2.48565830  -0.06764343  -0.56078475
 C   2.17782356   1.15930416  -1.20194458
 C   0.90486125   1.37828549  -1.67884459
 C  -0.08274306   0.36100064  -1.54828020
 C   0.24905960  -0.92454307  -1.02364492
 C   1.54091268  -1.06723701  -0.42969863
 N  -0.68614459  -1.92358593  -1.22499893
 S  -0.42041218  -3.46937763  -0.93984559
 N   0.84731478  -3.92472335  -0.12277487
Se   2.03173755  -2.67294106   0.58087967
 C  -0.99572628  -0.84266453   1.86515832
Si  -1.10199905   0.57131690   0.63495545
 C  -0.21592130   2.10639771   1.23483938
 C  -2.81552933   0.72760910  -0.10402406
 H   3.49726971  -0.21953572  -0.17000979
 H   2.95555749   1.91852833  -1.30856412
 H   0.64031317   2.31737423  -2.16949887
 H  -1.01505409   0.42961458  -2.11670533
 H   0.03363535  -1.11618472   2.14323706
 H  -1.49893218  -0.46507261   2.77565101
 H  -1.54218575  -1.73562471   1.52966071
 H   0.85834290   1.91835549   1.38455766
 H  -0.65023352   2.36940674   2.21652057
 H  -0.34598156   2.96031621   0.55478787
 H  -3.07778161  -0.19041629  -0.65373943
 H  -2.91601813   1.59999835  -0.76652299
 H  -3.53218972   0.83786953   0.72989069
 27
 Energy -3578.998927814 Gradient 0.00102677
 C   2.49037611  -0.07933480  -0.57234014
 C   2.17029598   1.15732545  -1.19344517
 C   0.88859331   1.38185335  -1.63580971
 C  -0.10199183   0.35992227  -1.49434055
 C   0.25482833  -0.94190392  -1.02324981
 C   1.55176621  -1.08319421  -0.44227374
 N  -0.67269183  -1.93897747  -1.23103497
 S  -0.41170328  -3.48635494  -0.93776063
 N   0.85358583  -3.93634187  -0.11230389
Se   2.04299896  -2.68628655   0.57539099
 C  -1.00026789  -0.81613383   1.83481048
Si  -1.11467047   0.60850102   0.61488362
 C  -0.23907767   2.13935892   1.24470838
 C  -2.84052036   0.76762187  -0.09799148
 H   3.50685727  -0.23138576  -0.19426615
 H   2.94605645   1.91742515  -1.30646747
 H   0.61060613   2.32878697  -2.10344196
 H  -1.02787702   0.42539775  -2.07468987
 H   0.03024549  -1.08111377   2.11682534
 H  -1.51110657  -0.45140466   2.74605829
 H  -1.53626696  -1.71250298   1.49185532
 H   0.83368480   1.94945555   1.40320551
 H  -0.68430546   2.39336847   2.22360996
 H  -0.36080090   3.00074278   0.57213865
 H  -3.11524074  -0.15328495  -0.63692726
 H  -2.94470993   1.63370824  -0.76836098
 H  -3.54617235   0.89038504   0.74314327
 27
 Energy -3579.000051213 Gradient 0.00112817
 C   2.49480987  -0.09098201  -0.58325852
 C   2.16286695   1.15441130  -1.18484792
 C   0.87353095   1.38336074  -1.59496246
 C  -0.11976825   0.35712441  -1.44362520
 C   0.25981630  -0.95833758  -1.02192032
 C   1.56190613  -1.09888098  -0.45397350
 N  -0.65897552  -1.95476712  -1.23725634
 S  -0.40175811  -3.50394920  -0.93732988
 N   0.86021361  -3.94812012  -0.10194210
Se   2.05454630  -2.70008977   0.56953663
 C  -1.00610311  -0.78789245   1.80829055
Si  -1.12797944   0.64568428   0.59725991
 C  -0.26579768   2.17486864   1.25351286
 C  -2.86500636   0.81044608  -0.09062896
 H   3.51608072  -0.24307383  -0.21797112
 H   2.93626015   1.91583367  -1.30397517
 H   0.58332087   2.33751088  -2.04018812
 H  -1.03766794   0.41909731  -2.03841669
 H   0.02570432  -1.04431223   2.09367930
 H  -1.52484022  -0.43771309   2.72039568
 H  -1.53070354  -1.68753136   1.45603081
 H   0.80523056   1.98684134   1.42496297
 H  -0.72575133   2.42114886   2.22726726
 H  -0.37991296   3.04178884   0.58654692
 H  -3.15455114  -0.11255491  -0.61808186
 H  -2.97176726   1.67050358  -0.76874180
 H  -3.55907891   0.94780072   0.75760104
 27
 Energy -3579.001084918 Gradient 0.00110067
 C   2.49903977  -0.10257024  -0.59269603
 C   2.15589367   1.15029296  -1.17568123
 C   0.86031909   1.38246088  -1.55791782
 C  -0.13468899   0.35214020  -1.39939907
 C   0.26370266  -0.97338435  -1.01805263
 C   1.57109755  -1.11400377  -0.46365538
 N  -0.64618426  -1.97060602  -1.24166979
 S  -0.39046347  -3.52174724  -0.93836451
 N   0.86826489  -3.96098645  -0.09376665
Se   2.06717539  -2.71486816   0.56279038
 C  -1.01570255  -0.75726105   1.78775438
Si  -1.14405774   0.68298435   0.58411293
 C  -0.29574134   2.21311544   1.25994432
 C  -2.88930673   0.85758494  -0.08341086
 H   3.52473953  -0.25458547  -0.23989744
 H   2.92653071   1.91366577  -1.29910177
 H   0.56018344   2.34296274  -1.98245117
 H  -1.04462706   0.41042812  -2.00809412
 H   0.01759923  -1.00448855   2.07607369
 H  -1.54189118  -0.42164559   2.70071845
 H  -1.52832263  -1.66042917   1.42688325
 H   0.77319395   2.02766116   1.44678120
 H  -0.77120108   2.45548899   2.22714775
 H  -0.40156258   3.08330293   0.59549256
 H  -3.19648877  -0.06653474  -0.59882322
 H  -2.99489124   1.71181122  -0.76931331
 H  -3.57185519   1.01249602   0.77092618
 27
 Energy -3579.001955009 Gradient 0.00096094
 C   2.50265390  -0.11373287  -0.59929756
 C   2.14965211   1.14502059  -1.16573320
 C   0.84923566   1.37887091  -1.52626458
 C  -0.14653630   0.34529191  -1.36275574
 C   0.26630296  -0.98683250  -1.01048653
 C   1.57877399  -1.12810523  -0.46943764
 N  -0.63597123  -1.98572387  -1.24026772
 S  -0.37813424  -3.53913103  -0.94066111
 N   0.87949947  -3.97536376  -0.09153461
Se   2.08119771  -2.73073361   0.55490779
 C  -1.03129271  -0.72398732   1.77606541
Si  -1.16349031   0.71954188   0.57636731
 C  -0.32730780   2.25309393   1.26251222
 C  -2.91245677   0.90925992  -0.07963519
 H   3.53254240  -0.26594794  -0.25877627
 H   2.91740626   1.91072077  -1.29216508
 H   0.54128102   2.34421275  -1.93411787
 H  -1.04943123   0.39971756  -1.98352143
 H   0.00359674  -0.96266350   2.06622398
 H  -1.56411472  -0.40125306   2.68941079
 H  -1.53245876  -1.63030540   1.40664915
 H   0.73875248   2.07146485   1.46811785
 H  -0.82030960   2.49672189   2.22049677
 H  -0.42408602   3.12270416   0.59578902
 H  -3.24084841  -0.01550965  -0.58029689
 H  -3.00799968   1.75575786  -0.77691512
 H  -3.58544307   1.08956667   0.77724922
 27
 Energy -3579.002653823 Gradient 0.00079191
 C   2.50506120  -0.12405308  -0.60223683
 C   2.14385864   1.13877085  -1.15523200
 C   0.83987696   1.37304126  -1.50030403
 C  -0.15602628   0.33739244  -1.33269389
 C   0.26679723  -0.99836301  -0.99753959
 C   1.58411148  -1.14048794  -0.46987760
 N  -0.63035835  -1.99914875  -1.22958650
 S  -0.36527265  -3.55524656  -0.94369942
 N   0.89560373  -3.99171514  -0.09874093
Se   2.09652366  -2.74746138   0.54592355
 C  -1.05462458  -0.68804761   1.77309763
Si  -1.18482975   0.75496175   0.57276811
 C  -0.35760205   2.29363777   1.26005778
 C  -2.93307573   0.96177420  -0.08084930
 H   3.53869443  -0.27676172  -0.27349378
 H   2.90895520   1.90670797  -1.28371277
 H   0.52672589   2.34160221  -1.89639473
 H  -1.05358947   0.38752411  -1.96242377
 H  -0.01916163  -0.91957421   2.06733778
 H  -1.59463622  -0.37359103   2.68483298
 H  -1.54601351  -1.59713550   1.39727340
 H   0.70608745   2.11727997   1.48172183
 H  -0.86457170   2.54268713   2.20946634
 H  -0.44800576   3.15960624   0.58748776
 H  -3.28235764   0.03609336  -0.56530236
 H  -3.01788189   1.79898932  -0.79083052
 H  -3.59870069   1.16946814   0.77562622
 27
 Energy -3579.003221408 Gradient 0.00063238
 C   2.50609187  -0.13343014  -0.60176947
 C   2.13833093   1.13200825  -1.14422797
 C   0.83171450   1.36593043  -1.47888287
 C  -0.16408403   0.32943724  -1.30677761
 C   0.26521353  -1.00802875  -0.97929564
 C   1.58708903  -1.15109584  -0.46493362
 N  -0.62987236  -2.01025341  -1.20855570
 S  -0.35295874  -3.56935355  -0.94665298
 N   0.91653658  -4.00900741  -0.11598196
Se   2.11266308  -2.76452610   0.53604452
 C  -1.08450033  -0.65016342   1.77725189
Si  -1.20657676   0.78846103   0.57125080
 C  -0.38434201   2.33257824   1.25395960
 C  -2.95091960   1.01173085  -0.08866675
 H   3.54331104  -0.28724247  -0.28498026
 H   2.90131998   1.90161747  -1.27512223
 H   0.51514868   2.33606491  -1.86852238
 H  -1.05733711   0.37450987  -1.94370807
 H  -0.04991087  -0.87713514   2.07820738
 H  -1.63231713  -0.33821090   2.68494710
 H  -1.56839385  -1.56155814   1.39704101
 H   0.67642152   2.15906472   1.49089787
 H  -0.90396952   2.59044041   2.19413018
 H  -0.46714405   3.19269699   0.57291583
 H  -3.31642506   0.08664371  -0.56191228
 H  -3.01892343   1.84127356  -0.80957466
 H  -3.61392218   1.24344383   0.76370398
 27
 Energy -3579.003731262 Gradient 0.00051227
 C   2.50614676  -0.14197010  -0.59876917
 C   2.13343091   1.12526252  -1.13295811
 C   0.82472488   1.35808589  -1.46033661
 C  -0.17081456   0.32167061  -1.28322615
 C   0.26225583  -1.01626919  -0.95704729
 C   1.58844344  -1.16020794  -0.45613325
 N  -0.63325730  -2.01933618  -1.17947591
 S  -0.34182648  -3.58127862  -0.94881587
 N   0.94020252  -4.02614496  -0.14043459
Se   2.12920053  -2.78157303   0.52543360
 C  -1.11931627  -0.61141932   1.78526725
Si  -1.22820332   0.82036079   0.57045772
 C  -0.40718991   2.36863630   1.24610315
 C  -2.96584919   1.05767215  -0.10250971
 H   3.54624665  -0.29880354  -0.29287054
 H   2.89464409   1.89621775  -1.26587932
 H   0.50593023   2.32873105  -1.84693275
 H  -1.06103611   0.36213069  -1.92512918
 H  -0.08688659  -0.83393838   2.09700195
 H  -1.67755984  -0.29858081   2.68615012
 H  -1.59553730  -1.52550962   1.40184951
 H   0.65011352   2.19526476   1.49807419
 H  -0.93775613   2.63827677   2.17691016
 H  -0.47974720   3.22202196   0.55535144
 H  -3.34384817   0.13154503  -0.56373677
 H  -3.01892256   1.87733950  -0.83591894
 H  -3.62923929   1.31258771   0.74297750
 27
 Energy -3579.004035678 Gradient 0.00040778
 C   2.50616296  -0.14961206  -0.59491696
 C   2.12830301   1.11871978  -1.12164758
 C   0.81772726   1.35015374  -1.44326369
 C  -0.17706734   0.31395310  -1.26086024
 C   0.25895176  -1.02362922  -0.93230004
 C   1.58958656  -1.16847145  -0.44541127
 N  -0.63825669  -2.02730645  -1.14535308
 S  -0.33189665  -3.59147631  -0.94951162
 N   0.96462961  -4.04244137  -0.16828164
Se   2.14617132  -2.79842574   0.51405575
 C  -1.15804225  -0.57242657   1.79521533
Si  -1.24958541   0.85085510   0.56974762
 C  -0.42687006   2.40204971   1.23729817
 C  -2.97923865   1.09982611  -0.11972992
 H   3.54982582  -0.30653466  -0.30177105
 H   2.88764007   1.89112237  -1.25691178
 H   0.49694390   2.32074915  -1.82844087
 H  -1.06465620   0.34878591  -1.90711827
 H  -0.12914946  -0.79129593   2.12095231
 H  -1.72910474  -0.25642594   2.68676129
 H  -1.62654876  -1.48916118   1.40852704
 H   0.62747468   2.22754181   1.50053081
 H  -0.96465395   2.68261171   2.16071437
 H  -0.49037112   3.24946876   0.53834050
 H  -3.36747022   0.17184149  -0.56846941
 H  -3.01683622   1.90839195  -0.86640443
 H  -3.64457393   1.37791599   0.71691022
 27
 Energy -3579.004311834 Gradient 0.00031515
 C   2.50600479  -0.15635856  -0.59045060
 C   2.12308954   1.11284264  -1.11007442
 C   0.81072786   1.34237100  -1.42665450
 C  -0.18281905   0.30622124  -1.23879019
 C   0.25594336  -1.03061080  -0.90666574
 C   1.59086034  -1.17600368  -0.43392550
 N  -0.64346032  -2.03478693  -1.10921640
 S  -0.32358285  -3.60036533  -0.94758106
 N   0.98799651  -4.05718483  -0.19568311
Se   2.16399801  -2.81485632   0.50159898
 C  -1.20068594  -0.53544867   1.80527294
Si  -1.27112760   0.87902619   0.56905410
 C  -0.44533766   2.43190983   1.22971049
 C  -2.99014213   1.14250527  -0.14168810
 H   3.55277308  -0.31445007  -0.30930843
 H   2.88043570   1.88676030  -1.24772785
 H   0.48803278   2.31253503  -1.81139665
 H  -1.06818720   0.33498789  -1.88869341
 H  -0.17619585  -0.75189416   2.14627949
 H  -1.78462135  -0.21440176   2.68660131
 H  -1.66265700  -1.45452870   1.41617445
 H   0.60533091   2.25486838   1.50558502
 H  -0.99115612   2.72445779   2.14471997
 H  -0.49762162   3.27313421   0.52235141
 H  -3.38736246   0.21542131  -0.58433923
 H  -3.00738304   1.94324755  -0.89761147
 H  -3.66064969   1.44034972   0.68392750
 27
 Energy -3579.004494178 Gradient 0.00023084
 C   2.50581896  -0.16188557  -0.58511877
 C   2.11798692   1.10797268  -1.09807806
 C   0.80394667   1.33502709  -1.41049283
 C  -0.18793304   0.29857965  -1.21749781
 C   0.25348360  -1.03729220  -0.88131668
 C   1.59257275  -1.18283384  -0.42256598
 N  -0.64833844  -2.04184448  -1.07280550
 S  -0.31773749  -3.60817538  -0.94107481
 N   1.00861136  -4.06979456  -0.21895714
Se   2.18323618  -2.83055093   0.48764224
 C  -1.25024891  -0.50291070   1.81121507
Si  -1.29272619   0.90532982   0.56731340
 C  -0.46030976   2.45571227   1.22591357
 C  -2.99892934   1.18757878  -0.16701926
 H   3.55540504  -0.32084699  -0.31523578
 H   2.87322747   1.88357613  -1.23778929
 H   0.47903503   2.30451008  -1.79517440
 H  -1.07113620   0.32124798  -1.87086798
 H  -0.23191522  -0.72062424   2.16934712
 H  -1.84805490  -0.17684520   2.68124684
 H  -1.70754986  -1.42207447   1.41675141
 H   0.58547438   2.27222081   1.51570160
 H  -1.01439344   2.75987870   2.13216098
 H  -0.49724377   3.29229974   0.51210666
 H  -3.40793055   0.26115587  -0.60021600
 H  -2.99452253   1.97700861  -0.93499191
 H  -3.67315008   1.50992507   0.64632510
 27
 Energy -3579.004615681 Gradient 0.00015655
 C   2.50448035  -0.16455539  -0.58063913
 C   2.11071304   1.10513477  -1.08816129
 C   0.79500566   1.32826242  -1.39741545
 C  -0.19389668   0.29044752  -1.19891380
 C   0.25135926  -1.04373939  -0.85793691
 C   1.59445109  -1.18799169  -0.41248617
 N  -0.65232515  -2.04916291  -1.03799907
 S  -0.31342859  -3.61548473  -0.92937779
 N   1.02715127  -4.08008201  -0.23644647
Se   2.20343075  -2.84344296   0.47320646
 C  -1.31017655  -0.48048920   1.80917921
Si  -1.31338518   0.92738008   0.56475720
 C  -0.46622571   2.46658924   1.23104714
 C  -3.00364060   1.23999858  -0.19419815
 H   3.55682238  -0.32256393  -0.32108309
 H   2.86321018   1.88298921  -1.23009772
 H   0.46711069   2.29634018  -1.78322532
 H  -1.07563705   0.30580090  -1.85474461
 H  -0.30078034  -0.70793366   2.18610178
 H  -1.92164135  -0.14912860   2.66763078
 H  -1.76800619  -1.39491951   1.40442810
 H   0.57401246   2.26980394   1.53196541
 H  -1.02562744   2.77860786   2.13136008
 H  -0.48491243   3.30333189   0.51672784
 H  -3.42923166   0.31834455  -0.62154681
 H  -2.97195505   2.02004851  -0.97108777
 H  -3.67986222   1.58792334   0.60685447
 27
 Energy -3579.004717173 Gradient 0.00009931
 C   2.50039348  -0.16301630  -0.58057181
 C   2.09954353   1.10493225  -1.08611330
 C   0.78197588   1.32220767  -1.39247344
 C  -0.20229383   0.28160843  -1.18749690
 C   0.24868162  -1.05002361  -0.84238807
 C   1.59514430  -1.19016709  -0.40716704
 N  -0.65459658  -2.05769572  -1.01309510
 S  -0.31021976  -3.62325397  -0.91342323
 N   1.04077290  -4.08624093  -0.24013603
Se   2.22145973  -2.84931384   0.46152211
 C  -1.37776827  -0.47687045   1.79497254
Si  -1.32903768   0.94040203   0.56282715
 C  -0.45371324   2.45416417   1.25079079
 C  -2.99879785   1.30384514  -0.21875486
 H   3.55506539  -0.31750078  -0.32845651
 H   2.84839863   1.88570444  -1.23130518
 H   0.44956047   2.28805585  -1.78021487
 H  -1.08460234   0.28916311  -1.84290952
 H  -0.38022551  -0.72476817   2.19014545
 H  -2.00117608  -0.14185909   2.64333705
 H  -1.84226455  -1.37976033   1.37233024
 H   0.57836762   2.23133417   1.56159429
 H  -1.01558613   2.77267251   2.14725473
 H  -0.44490863   3.29616418   0.54249823
 H  -3.44635554   0.39610931  -0.65341183
 H  -2.93357943   2.08370330  -0.99378621
 H  -3.67525135   1.67110674   0.57345222
 27
 Energy -3579.004803619 Gradient 0.00009755
 C   2.49309092  -0.15849235  -0.58526562
 C   2.08510833   1.10664669  -1.09153833
 C   0.76565849   1.31718264  -1.39540051
 C  -0.21341793   0.27282702  -1.18492685
 C   0.24433552  -1.05578647  -0.83647786
 C   1.59313096  -1.18959942  -0.40690053
 N  -0.65596182  -2.06726528  -1.00114560
 S  -0.30647215  -3.63131586  -0.89896077
 N   1.05081548  -4.08870467  -0.23481202
Se   2.23376323  -2.84765715   0.45504902
 C  -1.44392646  -0.48903205   1.77130266
Si  -1.33609404   0.94459420   0.56234479
 C  -0.42268547   2.42009981   1.28294333
 C  -2.98375612   1.37211389  -0.23394181
 H   3.54949386  -0.30814385  -0.33737606
 H   2.82993769   1.89058869  -1.24012414
 H   0.42813896   2.28083688  -1.78431945
 H  -1.09801661   0.27360912  -1.83726711
 H  -0.46081257  -0.76492792   2.18367656
 H  -2.07809601  -0.15221054   2.61096090
 H  -1.91876496  -1.37495018   1.32488746
 H   0.60115560   2.16312332   1.59466949
 H  -0.98033370   2.73722869   2.18253110
 H  -0.38660919   3.27438106   0.59046077
 H  -3.45902548   0.48298123  -0.67761421
 H  -2.88343571   2.15291520  -1.00427358
 H  -3.65489356   1.75941234   0.55320418
 27
 Energy -3579.004963931 Gradient 0.00012164
 C   2.48515898  -0.15328014  -0.59344744
 C   2.06936603   1.10810623  -1.10270053
 C   0.74785449   1.31165603  -1.40274151
 C  -0.22503115   0.26352985  -1.18389437
 C   0.23993119  -1.06175471  -0.83295694
 C   1.59081106  -1.18828014  -0.40829761
 N  -0.65673897  -2.07725456  -0.99243042
 S  -0.30066068  -3.63954776  -0.88872534
 N   1.06151810  -4.08993458  -0.22985703
Se   2.24235221  -2.84283310   0.45275179
 C  -1.50652631  -0.50465889   1.74423718
Si  -1.34019529   0.94577461   0.56234510
 C  -0.38668800   2.37808805   1.31709289
 C  -2.96498738   1.44031583  -0.24232871
 H   3.54324522  -0.29702582  -0.34929062
 H   2.81016980   1.89489368  -1.25657730
 H   0.40406889   2.27232192  -1.79390371
 H  -1.11292399   0.25761342  -1.83189191
 H  -0.53796897  -0.81222795   2.16859834
 H  -2.14667643  -0.16540299   2.57834256
 H  -1.99508930  -1.37082016   1.27445160
 H   0.62929121   2.08557652   1.62344983
 H  -0.93577242   2.69008982   2.22367758
 H  -0.32545185   3.24629973   0.64401859
 H  -3.46783901   0.57386234  -0.70025425
 H  -2.83197742   2.22627640  -1.00238076
 H  -3.62833550   1.84175015   0.54434303
 27
 Energy -3579.005137731 Gradient 0.00016001
 C   2.47691636  -0.14857356  -0.60335751
 C   2.05326851   1.10875513  -1.11607895
 C   0.72952748   1.30540668  -1.41145860
 C  -0.23751486   0.25382724  -1.18386653
 C   0.23498750  -1.06795236  -0.82998578
 C   1.58805443  -1.18701640  -0.41035768
 N  -0.65733477  -2.08803681  -0.98411705
 S  -0.29376491  -3.64832875  -0.87888288
 N   1.07278715  -4.09100050  -0.22392699
Se   2.25008464  -2.83693450   0.45215206
 C  -1.56828262  -0.51820045   1.71609832
Si  -1.34390270   0.94653521   0.56227507
 C  -0.35076436   2.33399339   1.34867281
 C  -2.94368969   1.50774402  -0.24905187
 H   3.53671181  -0.28649569  -0.36330840
 H   2.78990227   1.89823239  -1.27608221
 H   0.37967882   2.26315922  -1.80459450
 H  -1.12899982   0.24081398  -1.82692182
 H  -0.61521128  -0.85699446   2.15153052
 H  -2.21449042  -0.17684933   2.54468510
 H  -2.06921989  -1.36410811   1.22305143
 H   0.65467035   2.00492135   1.65288438
 H  -0.89348622   2.64514465   2.25934469
 H  -0.26005125   3.21241976   0.69245192
 H  -3.47334521   0.66511417  -0.72103327
 H  -2.77762822   2.29753799  -0.99851762
 H  -3.59872725   1.92297647   0.53743252
 27
 Energy -3579.005340128 Gradient 0.00019217
 C   2.46749690  -0.14363953  -0.61279912
 C   2.03622324   1.10956122  -1.12898404
 C   0.71041097   1.29907873  -1.42045151
 C  -0.25071853   0.24387969  -1.18516833
 C   0.22924958  -1.07429759  -0.82821129
 C   1.58409578  -1.18547896  -0.41245820
 N  -0.65814000  -2.09937146  -0.97750456
 S  -0.28651829  -3.65742308  -0.86960670
 N   1.08416559  -4.09183624  -0.21773254
Se   2.25698997  -2.83012870   0.45213391
 C  -1.62886276  -0.52982794   1.68757189
Si  -1.34585209   0.94658666   0.56219494
 C  -0.31439554   2.28711793   1.37968273
 C  -2.91870239   1.57329945  -0.25400578
 H   3.52876862  -0.27579608  -0.37614327
 H   2.76856925   1.90194633  -1.29432878
 H   0.35456675   2.25407672  -1.81514952
 H  -1.14602634   0.22444671  -1.82283230
 H  -0.69316884  -0.89715428   2.13736066
 H  -2.28452999  -0.18604391   2.50769122
 H  -2.13812625  -1.35656453   1.17099756
 H   0.68035909   1.92236481   1.67850483
 H  -0.84923181   2.59498780   2.29607710
 H  -0.19620769   3.17563358   0.74174930
 H  -3.47544786   0.75498600  -0.73744935
 H  -2.72028216   2.36398555  -0.99460650
 H  -3.56353084   2.00423320   0.53244869
 27
 Energy -3579.005563609 Gradient 0.00021678
 C   2.45814412  -0.13859861  -0.62292895
 C   2.01902668   1.11034823  -1.14265421
 C   0.69115328   1.29276070  -1.42980981
 C  -0.26393973   0.23400785  -1.18620021
 C   0.22360243  -1.08052767  -0.82634841
 C   1.58034821  -1.18376864  -0.41481137
 N  -0.65884557  -2.11048055  -0.97083965
 S  -0.27913533  -3.66631782  -0.86070699
 N   1.09541273  -4.09221315  -0.21144709
Se   2.26347548  -2.82289281   0.45250894
 C  -1.68853425  -0.54020606   1.65780903
Si  -1.34765681   0.94602777   0.56209081
 C  -0.27943979   2.23771967   1.41021327
 C  -2.89168064   1.63765314  -0.25706602
 H   3.52094991  -0.26475762  -0.38989826
 H   2.74705698   1.90545876  -1.31386477
 H   0.32915673   2.24483242  -1.82613708
 H  -1.16297827   0.20785884  -1.81847354
 H  -0.77044739  -0.93706491   2.11857118
 H  -2.35127624  -0.19353950   2.47099404
 H  -2.20686920  -1.34645943   1.11834170
 H   0.70483523   1.83848180   1.69973153
 H  -0.80488250   2.53924432   2.33406729
 H  -0.13627837   3.13668982   0.79235941
 H  -3.47348042   0.84532288  -0.75417463
 H  -2.66110218   2.42994925  -0.98649792
 H  -3.52658999   2.08127856   0.53041572
 27
 Energy -3579.005803591 Gradient 0.00023800
 C   2.44870219  -0.13371428  -0.63304664
 C   2.00208114   1.11112541  -1.15598299
 C   0.67223575   1.28662207  -1.43893550
 C  -0.27695165   0.22441111  -1.18792941
 C   0.21783748  -1.08650540  -0.82509178
 C   1.57628979  -1.18199030  -0.41750647
 N  -0.65975722  -2.12127824  -0.96441202
 S  -0.27198276  -3.67479518  -0.85137371
 N   1.10644826  -4.09235701  -0.20487319
Se   2.26975734  -2.81524967   0.45292726
 C  -1.74810523  -0.54907240   1.62697727
Si  -1.34903470   0.94475207   0.56182430
 C  -0.24614275   2.18580250   1.44029637
 C  -2.86212501   1.70022478  -0.25880623
 H   3.51289060  -0.25432299  -0.40344256
 H   2.72583395   1.90899097  -1.33256896
 H   0.30440809   2.23585337  -1.83689339
 H  -1.17978300   0.19226972  -1.81467637
 H  -0.84896342  -0.97602722   2.09802537
 H  -2.41706979  -0.19835787   2.43329369
 H  -2.27578885  -1.33394093   1.06537451
 H   0.72547563   1.75208110   1.72311254
 H  -0.76446211   2.48246428   2.36968583
 H  -0.07508148   3.09302909   0.84197481
 H  -3.46788510   0.93517739  -0.76976531
 H  -2.60002156   2.49355084  -0.97632738
 H  -3.48664783   2.15549485   0.53031962
 27
 Energy -3579.006055478 Gradient 0.00024920
 C   2.43944852  -0.12886787  -0.64335943
 C   1.98535621   1.11177746  -1.16961654
 C   0.65361558   1.28043256  -1.44825354
 C  -0.28975006   0.21490524  -1.18948492
 C   0.21216339  -1.09240886  -0.82379905
 C   1.57241888  -1.18011487  -0.42036627
 N  -0.66052263  -2.13195913  -0.95790820
 S  -0.26506992  -3.68320073  -0.84164068
 N   1.11722106  -4.09210759  -0.19753483
Se   2.27589166  -2.80734778   0.45340763
 C  -1.80770977  -0.55585287   1.59498807
Si  -1.35025276   0.94319141   0.56129726
 C  -0.21467962   2.13199917   1.46957414
 C  -2.83059330   1.76118751  -0.25944693
 H   3.50500096  -0.24382444  -0.41714278
 H   2.70486192   1.91219672  -1.35188515
 H   0.27993578   2.22678579  -1.84767367
 H  -1.19633397   0.17687985  -1.81058679
 H  -0.92884992  -1.01197703   2.07674664
 H  -2.48398410  -0.20090511   2.39332364
 H  -2.34240831  -1.31936673   1.01101000
 H   0.74358740   1.66456224   1.74426350
 H  -0.72597353   2.42275813   2.40465671
 H  -0.01640547   3.04667791   0.89138152
 H  -3.45846198   1.02420093  -0.78483868
 H  -2.53722125   2.55494471  -0.96420601
 H  -3.44510287   2.22652088   0.53166998
 27
 Energy -3579.006305811 Gradient 0.00025589
 C   2.43010732  -0.12415498  -0.65403200
 C   1.96866626   1.11239232  -1.18335785
 C   0.63503768   1.27431037  -1.45739379
 C  -0.30253683   0.20557931  -1.19127742
 C   0.20643134  -1.09814824  -0.82267078
 C   1.56839705  -1.17823450  -0.42353869
 N  -0.66150824  -2.14235492  -0.95117114
 S  -0.25821302  -3.69120771  -0.83152039
 N   1.12786324  -4.09174687  -0.18999311
Se   2.28197999  -2.79919336   0.45392239
 C  -1.86685809  -0.56073547   1.56232017
Si  -1.35160061   0.94124209   0.56081441
 C  -0.18444156   2.07609741   1.49738030
 C  -2.79731219   1.82033446  -0.25857947
 H   3.49696190  -0.23375602  -0.43135170
 H   2.68392878   1.91539230  -1.37105957
 H   0.25535845   2.21768618  -1.85830778
 H  -1.21276919   0.16199307  -1.80684550
 H  -1.00951648  -1.04407823   2.05606563
 H  -2.55213853  -0.20129875   2.35090748
 H  -2.40575566  -1.30359864   0.95591053
 H   0.76300295   1.57764453   1.75494311
 H  -0.68405429   2.35411223   2.44250885
 H   0.03494507   3.00052843   0.94279536
 H  -3.44601569   1.11289875  -0.79896579
 H  -2.47322594   2.61450538  -0.94923267
 H  -3.40164269   2.29431398   0.53525244
 27
 Energy -3579.006564884 Gradient 0.00025706
 C   2.42097586  -0.11948445  -0.66478478
 C   1.95216258   1.11299360  -1.19686652
 C   0.61678274   1.26824786  -1.46653470
 C  -0.31506821   0.19640184  -1.19303655
 C   0.20080298  -1.10367860  -0.82140956
 C   1.56457040  -1.17631625  -0.42685583
 N  -0.66253513  -2.15243819  -0.94390844
 S  -0.25135582  -3.69894707  -0.82147702
 N   1.13833108  -4.09094010  -0.18279159
Se   2.28794803  -2.79083871   0.45430935
 C  -1.92559101  -0.56382001   1.52879326
Si  -1.35264950   0.93862040   0.56000059
 C  -0.15695818   2.01847392   1.52498337
 C  -2.76228439   1.87795775  -0.25570873
 H   3.48912995  -0.22359342  -0.44571633
 H   2.66305452   1.91860514  -1.38986175
 H   0.23149430   2.20877343  -1.86872247
 H  -1.22888107   0.14724238  -1.80302063
 H  -1.09059622  -1.07744565   2.03000280
 H  -2.61544396  -0.19808080   2.31046502
 H  -2.47235373  -1.28330012   0.90155012
 H   0.77358376   1.48653403   1.77715110
 H  -0.65267465   2.29222325   2.47337047
 H   0.09307818   2.94661206   0.99001260
 H  -3.42845432   1.20167487  -0.81451093
 H  -2.40790228   2.67453066  -0.92835737
 H  -3.35840101   2.35569539   0.54207470
 27
 Energy -3579.006809789 Gradient 0.00025699
 C   2.41238629  -0.11552841  -0.67591154
 C   1.93677805   1.11309079  -1.21065543
 C   0.59969330   1.26227956  -1.47550310
 C  -0.32690482   0.18779915  -1.19470095
 C   0.19531795  -1.10891998  -0.82020946
 C   1.56082091  -1.17453304  -0.43039458
 N  -0.66366726  -2.16192979  -0.93646006
 S  -0.24472352  -3.70608501  -0.81107718
 N   1.14853930  -4.09005997  -0.17564793
Se   2.29385841  -2.78249306   0.45461640
 C  -1.98450621  -0.56512857   1.49387856
Si  -1.35404488   0.93590612   0.55927885
 C  -0.13265408   1.95919445   1.55288195
 C  -2.72543715   1.93417683  -0.25174990
 H   3.48174974  -0.21495282  -0.46062992
 H   2.64385668   1.92069841  -1.40942020
 H   0.20925975   2.20005907  -1.87914964
 H  -1.24413519   0.13357095  -1.79934748
 H  -1.17246099  -1.10876077   2.00099586
 H  -2.67789112  -0.19313108   2.26943668
 H  -2.53879903  -1.26031433   0.84612788
 H   0.77822194   1.39320047   1.80296263
 H  -0.62678761   2.23193597   2.50236645
 H   0.15154790   2.88791478   1.03638299
 H  -3.40662784   1.29039917  -0.83036611
 H  -2.34079736   2.73325283  -0.90442582
 H  -3.31474344   2.41368773   0.55003940
 27
 Energy -3579.007040995 Gradient 0.00024282
 C   2.40480004  -0.11235844  -0.68781670
 C   1.92281001   1.11269019  -1.22490327
 C   0.58408383   1.25675896  -1.48405862
 C  -0.33786662   0.18012033  -1.19586863
 C   0.19026674  -1.11361339  -0.81898705
 C   1.55764495  -1.17299760  -0.43438748
 N  -0.66472109  -2.17048232  -0.92893588
 S  -0.23892593  -3.71249683  -0.80025668
 N   1.15782901  -4.08886363  -0.16794909
Se   2.29956692  -2.77440370   0.45475379
 C  -2.04313208  -0.56398584   1.45812488
Si  -1.35561276   0.93318699   0.55822067
 C  -0.11057023   1.89774478   1.58059043
 C  -2.68772601   1.98869476  -0.24611117
 H   3.47541605  -0.20748241  -0.47683899
 H   2.62632618   1.92186603  -1.42976851
 H   0.18869636   2.19185254  -1.88891369
 H  -1.25783766   0.12111485  -1.79616839
 H  -1.25543230  -1.13756108   1.97043431
 H  -2.73978712  -0.18497472   2.22735165
 H  -2.60444365  -1.23423330   0.79040044
 H   0.77682541   1.29544925   1.83060724
 H  -0.60440979   2.17208545   2.52971982
 H   0.21295049   2.82371949   1.08282640
 H  -3.37995025   1.37852774  -0.84766685
 H  -2.27322004   2.79206468  -0.87463702
 H  -3.27317163   2.46549636   0.56013811
 27
 Energy -3579.007253975 Gradient 0.00023408
 C   2.39733867  -0.10894763  -0.69913417
 C   1.90921958   1.11258429  -1.23852033
 C   0.56906850   1.25112978  -1.49339232
 C  -0.34830568   0.17246176  -1.19796092
 C   0.18553088  -1.11812662  -0.81827658
 C   1.55457248  -1.17132295  -0.43860201
 N  -0.66575216  -2.17865715  -0.92139080
 S  -0.23367514  -3.71851511  -0.78849640
 N   1.16653686  -4.08748754  -0.15939921
Se   2.30531032  -2.76624600   0.45463033
 C  -2.10158589  -0.56146811   1.42083137
Si  -1.35676811   0.92953694   0.55699803
 C  -0.09119805   1.83562644   1.60712196
 C  -2.64809256   2.04150992  -0.23795100
 H   3.46902190  -0.19993090  -0.49181156
 H   2.60919055   1.92347284  -1.44884201
 H   0.16910839   2.18345909  -1.90004434
 H  -1.27141549   0.10906983  -1.79314806
 H  -1.33973515  -1.16627585   1.93601516
 H  -2.79947901  -0.17446174   2.18494152
 H  -2.67110442  -1.20455262   0.73354748
 H   0.77875896   1.20493015   1.84802778
 H  -0.58225156   2.10206140   2.55992298
 H   0.25795965   2.76378932   1.13115735
 H  -3.35128867   1.46643084  -0.86086364
 H  -2.20443478   2.84780144  -0.84221025
 H  -3.22881895   2.51542270   0.57345201
 27
 Energy -3579.007443709 Gradient 0.00020433
 C   2.39019093  -0.10553687  -0.71071253
 C   1.89615748   1.11248516  -1.25261219
 C   0.55464092   1.24600169  -1.50265093
 C  -0.35817583   0.16523740  -1.20039720
 C   0.18112742  -1.12243652  -0.81835244
 C   1.55181854  -1.16962932  -0.44343422
 N  -0.66657335  -2.18641409  -0.91499587
 S  -0.22940149  -3.72412798  -0.77452004
 N   1.17402447  -4.08565755  -0.14826941
Se   2.31144163  -2.75787566   0.45411177
 C  -2.15891261  -0.55774309   1.38220426
Si  -1.35834439   0.92546056   0.55544113
 C  -0.07445742   1.77197655   1.63265094
 C  -2.60772118   2.09183141  -0.22872627
 H   3.46291371  -0.19221409  -0.50687693
 H   2.59272846   1.92480969  -1.46857532
 H   0.15017019   2.17545260  -1.91112978
 H  -1.28404267   0.09754505  -1.79099286
 H  -1.42334239  -1.19375743   1.89778506
 H  -2.85658141  -0.16319778   2.14269673
 H  -2.73667735  -1.17211363   0.67581076
 H   0.77709415   1.11277297   1.86264779
 H  -0.56251949   2.02932863   2.58942770
 H   0.30162072   2.70120505   1.17982947
 H  -3.31974353   1.55237851  -0.87314689
 H  -2.13451777   2.89959417  -0.80787097
 H  -3.18450064   2.56239685   0.58745905
 27
 Energy -3579.007613592 Gradient 0.00018172
 C   2.38358294  -0.10211788  -0.72242254
 C   1.88394526   1.11253801  -1.26668065
 C   0.54125735   1.24090907  -1.51294436
 C  -0.36742787   0.15849913  -1.20363678
 C   0.17714743  -1.12632284  -0.81902367
 C   1.54941496  -1.16782517  -0.44895949
 N  -0.66744206  -2.19336165  -0.90824198
 S  -0.22611156  -3.72901946  -0.75920840
 N   1.18033014  -4.08337193  -0.13550286
Se   2.31763953  -2.74947356   0.45309789
 C  -2.21447623  -0.55240077   1.34346832
Si  -1.35976163   0.92058238   0.55328976
 C  -0.06097648   1.70670331   1.65789541
 C  -2.56641413   2.13973258  -0.21764560
 H   3.45720665  -0.18478262  -0.52168420
 H   2.57728953   1.92618154  -1.48811717
 H   0.13255327   2.16735453  -1.92386924
 H  -1.29571113   0.08665235  -1.79016900
 H  -1.50438578  -1.22409083   1.84914492
 H  -2.90258973  -0.15017506   2.10867441
 H  -2.80894893  -1.13198369   0.62166478
 H   0.76269866   1.01428349   1.89178773
 H  -0.55244135   1.97034327   2.61121294
 H   0.35472021   2.62701447   1.22189134
 H  -3.27595905   1.63945338  -0.89546686
 H  -2.06402159   2.95732814  -0.75693051
 H  -3.15100072   2.59329675   0.60263386
 27
 Energy -3579.007761737 Gradient 0.00016002
 C   2.37706836  -0.09896436  -0.73418987
 C   1.87187259   1.11224740  -1.28091461
 C   0.52802083   1.23553973  -1.52316944
 C  -0.37644402   0.15164491  -1.20648101
 C   0.17308464  -1.13015380  -0.81865380
 C   1.54705117  -1.16609046  -0.45407556
 N  -0.66878141  -2.20005666  -0.89913085
 S  -0.22245045  -3.73370232  -0.74469881
 N   1.18751879  -4.08102038  -0.12498545
Se   2.32379407  -2.74115896   0.45190707
 C  -2.27019391  -0.54470748   1.30389655
Si  -1.36122094   0.91571789   0.55181280
 C  -0.05033502   1.64134699   1.68299926
 C  -2.52331227   2.18592267  -0.20539654
 H   3.45163813  -0.17764888  -0.53688329
 H   2.56196126   1.92708548  -1.50803973
 H   0.11515416   2.15882582  -1.93672250
 H  -1.30727860   0.07573598  -1.78857508
 H  -1.58876802  -1.24795931   1.80574121
 H  -2.95543372  -0.13520553   2.06785499
 H  -2.87324633  -1.09214892   0.56430099
 H   0.74390481   0.91699947   1.92159153
 H  -0.54597877   1.91273575   2.63200619
 H   0.40453398   2.55072054   1.26355443
 H  -3.23019146   1.72448627  -0.91294366
 H  -1.99109085   3.00808079  -0.70766580
 H  -3.11443092   2.62682068   0.61709423
 27
 Energy -3579.007896285 Gradient 0.00013887
 C   2.37136436  -0.09653987  -0.74679219
 C   1.86067726   1.11151609  -1.29539494
 C   0.51552410   1.23045701  -1.53228841
 C  -0.38503531   0.14542176  -1.20795957
 C   0.16944115  -1.13363392  -0.81768142
 C   1.54521265  -1.16457107  -0.45930000
 N  -0.66966451  -2.20626260  -0.88979842
 S  -0.21835811  -3.73798906  -0.73082331
 N   1.19517926  -4.07888408  -0.11557964
Se   2.33005107  -2.73320587   0.45061180
 C  -2.32593180  -0.53500469   1.26369047
Si  -1.36382253   0.91116502   0.55077360
 C  -0.04372091   1.57594703   1.70816002
 C  -2.47964050   2.23050131  -0.19208872
 H   3.44695571  -0.17191094  -0.55384935
 H   2.54771590   1.92720635  -1.52870838
 H   0.09851476   2.15084393  -1.94793588
 H  -1.31813534   0.06557102  -1.78608493
 H  -1.67346375  -1.26875865   1.76001535
 H  -3.00822991  -0.11902032   2.02676259
 H  -2.93612563  -1.04949241   0.50646596
 H   0.71412724   0.81751076   1.95874642
 H  -0.54436353   1.86546830   2.64917291
 H   0.45687735   2.46672796   1.30100134
 H  -3.17867307   1.80952710  -0.93188358
 H  -1.91789943   3.05767861  -0.65201947
 H  -3.08195554   2.65563226   0.63061195
 27
 Energy -3579.008011411 Gradient 0.00012623
 C   2.36620219  -0.09394973  -0.75862190
 C   1.85033642   1.11096373  -1.30938217
 C   0.50407784   1.22558739  -1.54172170
 C  -0.39271737   0.13960386  -1.20981600
 C   0.16638753  -1.13679033  -0.81687499
 C   1.54384198  -1.16291875  -0.46438398
 N  -0.67034375  -2.21176215  -0.88054575
 S  -0.21457118  -3.74168407  -0.71665496
 N   1.20235671  -4.07642927  -0.10578810
Se   2.33637840  -2.72541851   0.44922518
 C  -2.38057847  -0.52324401   1.22339403
Si  -1.36680943   0.90604102   0.54911778
 C  -0.04147248   1.50982620   1.73352988
 C  -2.43512105   2.27224600  -0.17877401
 H   3.44269525  -0.16597195  -0.56946164
 H   2.53439586   1.92741282  -1.54867363
 H   0.08323715   2.14293895  -1.95994273
 H  -1.32770413   0.05557872  -1.78446013
 H  -1.75681081  -1.29203960   1.70291488
 H  -3.05032267  -0.10219547   1.99483206
 H  -3.00643294  -0.99688995   0.45237715
 H   0.67178418   0.71608777   2.00456004
 H  -0.54909921   1.82765119   2.66165978
 H   0.51119399   2.37388497   1.33623444
 H  -3.12016095   1.89266420  -0.95330276
 H  -1.84396819   3.10378379  -0.59140439
 H  -3.05386131   2.67944869   0.64074983
 27
 Energy -3579.008116645 Gradient 0.00011361
 C   2.36040543  -0.09097976  -0.77048411
 C   1.83928093   1.11051460  -1.32378382
 C   0.49193526   1.22050821  -1.55168104
 C  -0.40088259   0.13345175  -1.21230208
 C   0.16307769  -1.13996781  -0.81644088
 C   1.54210361  -1.16104540  -0.46964282
 N  -0.67098263  -2.21752434  -0.87100591
 S  -0.21048640  -3.74547507  -0.70190406
 N   1.20991101  -4.07373590  -0.09543906
Se   2.34289562  -2.71705100   0.44768923
 C  -2.43393309  -0.51013635   1.18302309
Si  -1.36992977   0.90057582   0.54779228
 C  -0.04014804   1.44218614   1.75693358
 C  -2.39022794   2.31179525  -0.16336848
 H   3.43773945  -0.15922988  -0.58453766
 H   2.52027338   1.92777350  -1.56908353
 H   0.06706909   2.13467268  -1.97257695
 H  -1.33788413   0.04535305  -1.78316323
 H  -1.83959696  -1.31163404   1.64567567
 H  -3.09263063  -0.08510932   1.96182329
 H  -3.07214706  -0.94285842   0.39812958
 H   0.62538537   0.61440386   2.04680752
 H  -0.55036984   1.79061975   2.67260526
 H   0.56377370   2.27556751   1.36869538
 H  -3.06698621   1.97156217  -0.96302222
 H  -1.77076668   3.14041754  -0.53857672
 H  -3.01719954   2.70955466   0.65455424
 27
 Energy -3579.008213338 Gradient 0.00010776
 C   2.35479082  -0.08828795  -0.78339443
 C   1.82826285   1.10984101  -1.33901854
 C   0.47981092   1.21538551  -1.56208648
 C  -0.40905217   0.12738782  -1.21509764
 C   0.15967280  -1.14309089  -0.81626242
 C   1.54034174  -1.15912895  -0.47528145
 N  -0.67183512  -2.22304002  -0.86160959
 S  -0.20659454  -3.74900033  -0.68720714
 N   1.21725571  -4.07075908  -0.08539344
Se   2.34891347  -2.70846011   0.44632759
 C  -2.48501880  -0.49562629   1.14307296
Si  -1.37277093   0.89463324   0.54699107
 C  -0.03961288   1.37414637   1.77828979
 C  -2.34410254   2.34940679  -0.14477401
 H   3.43305378  -0.15319495  -0.60182294
 H   2.50620475   1.92769065  -1.59065363
 H   0.05097265   2.12626961  -1.98579583
 H  -1.34806907   0.03538716  -1.78214167
 H  -1.92014864  -1.33183306   1.58011818
 H  -3.12744926  -0.07083875   1.93547893
 H  -3.13951052  -0.88133658   0.34703248
 H   0.57777089   0.51535615   2.08381191
 H  -0.54836793   1.75254398   2.68283986
 H   0.61210260   2.17491199   1.39859601
 H  -3.01090142   2.04921745  -0.96854960
 H  -1.69703416   3.17344126  -0.48129352
 H  -2.98007023   2.73740262   0.67085666
 27
 Energy -3579.008303388 Gradient 0.00009477
 C   2.34960937  -0.08623392  -0.79656262
 C   1.81790605   1.10869749  -1.35427237
 C   0.46830395   1.21023431  -1.57204120
 C  -0.41669634   0.12147873  -1.21745834
 C   0.15657818  -1.14603809  -0.81563814
 C   1.53881631  -1.15750863  -0.48081465
 N  -0.67269430  -2.22810995  -0.85137134
 S  -0.20273715  -3.75225207  -0.67313377
 N   1.22453274  -4.06797539  -0.07621834
Se   2.35443107  -2.70020521   0.44533761
 C  -2.53487984  -0.47852325   1.10301768
Si  -1.37546452   0.88921159   0.54624560
 C  -0.04130561   1.30662802   1.79881825
 C  -2.29688064   2.38483207  -0.12678272
 H   3.42876492  -0.14807863  -0.61924603
 H   2.49286989   1.92710689  -1.61210002
 H   0.03547618   2.11824699  -1.99769897
 H  -1.35783758   0.02539775  -1.78038274
 H  -2.00040957  -1.34945220   1.50889461
 H  -3.15851268  -0.05682906   1.91194237
 H  -3.20611570  -0.81280287   0.29757619
 H   0.52236773   0.41834053   2.12314389
 H  -0.54534916   1.72106707   2.69012658
 H   0.65971082   2.06794256   1.42562193
 H  -2.94221444   2.12619066  -0.98116714
 H  -1.62300963   3.20601148  -0.41415582
 H  -2.95184905   2.75786407   0.68070986
 27
 Energy -3579.008387978 Gradient 0.00008936
 C   2.34440909  -0.08425102  -0.80877313
 C   1.80780498   1.10751197  -1.36857250
 C   0.45718923   1.20488719  -1.58191709
 C  -0.42407344   0.11543219  -1.22038862
 C   0.15345490  -1.14901616  -0.81481585
 C   1.53715152  -1.15598762  -0.48586233
 N  -0.67359616  -2.23316481  -0.84058337
 S  -0.19888964  -3.75546949  -0.65866964
 N   1.23197017  -4.06535999  -0.06738946
Se   2.36002168  -2.69218965   0.44431471
 C  -2.58376482  -0.45892872   1.06265055
Si  -1.37856820   0.88421007   0.54495223
 C  -0.04483635   1.23924596   1.81704110
 C  -2.24932004   2.41870304  -0.10777683
 H   3.42437476  -0.14309584  -0.63539618
 H   2.47985023   1.92646406  -1.63214266
 H   0.02072483   2.10988215  -2.01006963
 H  -1.36700630   0.01553738  -1.77971548
 H  -2.08046335  -1.36469618   1.42987988
 H  -3.18457293  -0.04441213   1.89231159
 H  -3.27361005  -0.73619735   0.25119675
 H   0.46458126   0.32444634   2.15699924
 H  -0.54010113   1.68782036   2.69667261
 H   0.70192862   1.95939851   1.45065507
 H  -2.87927262   2.19917257  -0.98438107
 H  -1.54971366   3.23123577  -0.35529809
 H  -2.91566355   2.78388116   0.69396758
 27
 Energy -3579.008465463 Gradient 0.00008395
 C   2.33843520  -0.08242270  -0.82172776
 C   1.79637585   1.10611319  -1.38290959
 C   0.44460331   1.19906547  -1.59105896
 C  -0.43254492   0.10889483  -1.22221589
 C   0.14959656  -1.15216804  -0.81244908
 C   1.53494101  -1.15445429  -0.49051481
 N  -0.67507656  -2.23859210  -0.82707598
 S  -0.19359503  -3.75902599  -0.64574044
 N   1.24177151  -4.06296827  -0.06257963
Se   2.36592831  -2.68392554   0.44289278
 C  -2.63122728  -0.43785323   1.02279494
Si  -1.38247439   0.87980891   0.54501663
 C  -0.04967051   1.17224838   1.83385041
 C  -2.20196112   2.45109339  -0.08598747
 H   3.41934426  -0.13844658  -0.65339261
 H   2.46510773   1.92586730  -1.65240902
 H   0.00424172   2.10102710  -2.02143603
 H  -1.37738748   0.00479660  -1.77756890
 H  -2.15916628  -1.37764457   1.34255576
 H  -3.20709977  -0.03812834   1.87700208
 H  -3.33965439  -0.65247006   0.20812936
 H   0.41258841   0.23436794   2.17832475
 H  -0.53342028   1.64357412   2.70792240
 H   0.73405916   1.85733341   1.47709045
 H  -2.81917841   2.26966508  -0.98018567
 H  -1.47726297   3.25141134  -0.29869860
 H  -2.87563920   2.81238911   0.71138938
 27
 Energy -3579.008517145 Gradient 0.00007248
 C   2.33235521  -0.07969742  -0.83396136
 C   1.78492542   1.10585814  -1.39611853
 C   0.43211601   1.19418816  -1.59966790
 C  -0.44083573   0.10276428  -1.22483143
 C   0.14619465  -1.15520046  -0.81230143
 C   1.53292578  -1.15271987  -0.49645044
 N  -0.67552474  -2.24405995  -0.81734579
 S  -0.18905961  -3.76249824  -0.63179547
 N   1.24952120  -4.05999479  -0.05322387
Se   2.37198268  -2.67536769   0.44062703
 C  -2.67662727  -0.41676087   0.98285438
Si  -1.38617991   0.87431894   0.54533172
 C  -0.05615367   1.10429875   1.84961396
 C  -2.15433009   2.48086598  -0.06079746
 H   3.41404989  -0.13239207  -0.66962898
 H   2.45016535   1.92688713  -1.67029211
 H  -0.01224814   2.09339993  -2.03148985
 H  -1.38751936  -0.00495657  -1.77640245
 H  -2.23607469  -1.38681216   1.25319700
 H  -3.22842311  -0.03560289   1.86104011
 H  -3.40085513  -0.56808789   0.16770489
 H   0.35817361   0.14592059   2.19865438
 H  -0.52617985   1.59875291   2.71832166
 H   0.76241395   1.75212608   1.50112051
 H  -2.75927438   2.33773515  -0.97025913
 H  -1.40543229   3.26700564  -0.23978979
 H  -2.83355412   2.83891575   0.73333582
 27
 Energy -3579.008563231 Gradient 0.00005270
 C   2.32678827  -0.07723572  -0.84598780
 C   1.77444489   1.10537615  -1.40941614
 C   0.42076061   1.18935533  -1.60895295
 C  -0.44826173   0.09695456  -1.22831290
 C   0.14302549  -1.15783698  -0.81197879
 C   1.53103487  -1.15091014  -0.50199496
 N  -0.67663475  -2.24850364  -0.80644377
 S  -0.18608931  -3.76505037  -0.61530967
 N   1.25635066  -4.05668650  -0.04359294
Se   2.37817357  -2.66720105   0.43797109
 C  -2.72036420  -0.39444454   0.94134133
Si  -1.38987222   0.86875570   0.54493599
 C  -0.06501264   1.03585882   1.86390146
 C  -2.10530772   2.50879587  -0.03501137
 H   3.40920000  -0.12703064  -0.68546514
 H   2.43661517   1.92719606  -1.68859026
 H  -0.02710550   2.08573685  -2.04287261
 H  -1.39643109  -0.01452113  -1.77655219
 H  -2.31148128  -1.39048726   1.16240208
 H  -3.25158748  -0.03442699   1.84077723
 H  -3.45565258  -0.48331949   0.12668020
 H   0.30823645   0.05926693   2.20873382
 H  -0.52304344   1.54228284   2.73208490
 H   0.78150787   1.65402519   1.52813950
 H  -2.69981430   2.40330808  -0.95643201
 H  -1.33254346   3.27783433  -0.18432326
 H  -2.78728498   2.86625813   0.75708099
 27
 Energy -3579.008570882 Gradient 0.00003277
 C   2.32698588  -0.07730134  -0.84864643
 C   1.77479220   1.10575264  -1.41107082
 C   0.42100899   1.18989904  -1.61008195
 C  -0.44827812   0.09780327  -1.22967966
 C   0.14250557  -1.15686029  -0.81199426
 C   1.53093982  -1.15052551  -0.50404207
 N  -0.67824443  -2.24694245  -0.80206849
 S  -0.18809125  -3.76363567  -0.61001116
 N   1.25552669  -4.05543707  -0.04167667
Se   2.37923194  -2.66617336   0.43591142
 C  -2.75878724  -0.36917596   0.89679299
Si  -1.39078785   0.86694241   0.54569984
 C  -0.07580275   0.97158400   1.88087393
 C  -2.05414216   2.53782009  -0.00706878
 H   3.40952405  -0.12775204  -0.68911603
 H   2.43699293   1.92746142  -1.69041908
 H  -0.02663341   2.08619617  -2.04425885
 H  -1.39661239  -0.01293238  -1.77777807
 H  -2.37954228  -1.38573532   1.07291417
 H  -3.27754335  -0.03209187   1.81213810
 H  -3.49733243  -0.40066262   0.08068805
 H   0.25997663  -0.02159364   2.21677183
 H  -0.52459570   1.48333542   2.75069980
 H   0.79501723   1.56421570   1.56118443
 H  -2.63936952   2.46856479  -0.93783946
 H  -1.25883484   3.28836995  -0.12960763
 H  -2.73673548   2.89598247   0.78422862
