 27
 Energy -3579.012106321 Gradient 0.00013845
 C   1.68339050   0.11022268  -0.82693130
 C   1.67682296   0.22342730  -2.18799324
 C   0.70913634  -0.48894564  -2.95212023
 C  -0.17567453  -1.36194441  -2.35911020
 C  -0.15998892  -1.57468078  -0.95422530
 C   0.68118142  -0.68724971  -0.10019600
 N  -0.94980421  -2.55189616  -0.48332732
 S  -0.63480854  -3.49342749   0.78374715
 N   0.81005100  -3.30881366   1.43030220
Se   1.88316851  -1.91589351   1.05586968
Si  -0.39219506   0.55292495   1.06652447
 C  -1.51495825  -0.46532294   2.18803390
 C   0.86723908   1.53551254   2.07081025
 C  -1.37597185   1.63488208  -0.12208867
 H   2.39830051   0.69348459  -0.23677195
 H   2.40067706   0.86630561  -2.69365354
 H   0.69721197  -0.37361550  -4.03929729
 H  -0.86369663  -1.96595130  -2.95496641
 H  -0.95787740  -1.15484095   2.84195976
 H  -2.04075654   0.25094649   2.84413446
 H  -2.28535723  -1.01925627   1.63042532
 H   1.55523500   0.89465681   2.64596620
 H   0.30826391   2.14508272   2.80181887
 H   1.45453832   2.22929884   1.44913523
 H  -2.09841724   1.04791309  -0.71091160
 H  -0.72337738   2.19392214  -0.81072381
 H  -1.94788816   2.37161104   0.46774359
 27
 Energy -3579.012020742 Gradient 0.00025548
 C   1.68320772   0.09919378  -0.83419062
 C   1.65261434   0.23064403  -2.19364548
 C   0.66534240  -0.46459364  -2.94775953
 C  -0.21084307  -1.34337212  -2.34958030
 C  -0.16735712  -1.57784685  -0.94884095
 C   0.68559220  -0.69704596  -0.10168589
 N  -0.94605020  -2.56552345  -0.48061331
 S  -0.61545456  -3.51827249   0.77449959
 N   0.82508368  -3.32215244   1.42758030
Se   1.88279044  -1.91257905   1.07395087
Si  -0.38614067   0.55972417   1.05266658
 C  -1.53997943  -0.45505130   2.14444261
 C   0.87438050   1.51570744   2.08081868
 C  -1.33266925   1.66736351  -0.14236548
 H   2.41119365   0.67171632  -0.24935270
 H   2.37117387   0.87544710  -2.70433314
 H   0.63114730  -0.33270900  -4.03260114
 H  -0.91191780  -1.93731523  -2.94039427
 H  -1.00077434  -1.15013308   2.80753700
 H  -2.07805583   0.26013541   2.79159314
 H  -2.29852091  -1.00400478   1.56594492
 H   1.54136793   0.86093896   2.66490116
 H   0.31431374   2.13244040   2.80505593
 H   1.48410366   2.20144390   1.47171595
 H  -2.05249419   1.09779085  -0.75104042
 H  -0.65982823   2.22510444  -0.81217375
 H  -1.90481407   2.40539009   0.44564888
 27
 Energy -3579.011827925 Gradient 0.00036969
 C   1.68557655   0.08550256  -0.84136857
 C   1.62674786   0.24147690  -2.19773756
 C   0.61626163  -0.43135866  -2.94051427
 C  -0.25018201  -1.31763971  -2.33821381
 C  -0.17454013  -1.58041215  -0.94393149
 C   0.69268005  -0.70955171  -0.10355506
 N  -0.94158448  -2.58039555  -0.48165343
 S  -0.59495236  -3.54723138   0.75888735
 N   0.83844989  -3.33865012   1.42373125
Se   1.87995299  -1.91083935   1.09724599
Si  -0.37704841   0.56782057   1.03608642
 C  -1.54922329  -0.44213489   2.11172330
 C   0.88652706   1.50978410   2.07343468
 C  -1.29897233   1.68866005  -0.16555722
 H   2.43011092   0.64257630  -0.26237588
 H   2.33967337   0.88881202  -2.71302536
 H   0.55599721  -0.27762189  -4.02136905
 H  -0.96697325  -1.89813311  -2.92358702
 H  -1.02063816  -1.13918038   2.78136959
 H  -2.09521053   0.27329613   2.75181312
 H  -2.29954309  -0.98983534   1.52137466
 H   1.53960011   0.84894245   2.66623535
 H   0.32750343   2.13606940   2.79032039
 H   1.51018398   2.18549062   1.46723434
 H  -2.01849822   1.12955819  -0.78405106
 H  -0.61352195   2.24279372  -0.82536082
 H  -1.86943818   2.42984620   0.42022733
 27
 Energy -3579.011518123 Gradient 0.00050059
 C   1.68869186   0.07185927  -0.84804607
 C   1.60043692   0.25420902  -2.20006789
 C   0.56643847  -0.39541315  -2.93013728
 C  -0.28996191  -1.28969520  -2.32431133
 C  -0.18171247  -1.58189594  -0.93809723
 C   0.70102436  -0.72250577  -0.10500923
 N  -0.93761665  -2.59392077  -0.48262283
 S  -0.57477377  -3.57608715   0.74170340
 N   0.85126384  -3.35639058   1.41844309
Se   1.87682429  -1.91098887   1.12057368
Si  -0.36700076   0.57633183   1.01888525
 C  -1.55366698  -0.42786941   2.08311680
 C   0.89957705   1.50961719   2.06032772
 C  -1.26968730   1.70519949  -0.18955957
 H   2.45035679   0.61228880  -0.27558659
 H   2.30718241   0.90476500  -2.71973134
 H   0.47954540  -0.21867009  -4.00568033
 H  -1.02279098  -1.85611877  -2.90367941
 H  -1.03392440  -1.12593577   2.75867063
 H  -2.10579467   0.28858575   2.71662553
 H  -2.29724741  -0.97520771   1.48388599
 H   1.54292764   0.84557964   2.66010191
 H   0.34231104   2.14434989   2.77117535
 H   1.53281542   2.17641097   1.45416416
 H  -1.99083289   1.15420196  -0.81319533
 H  -0.57486798   2.25412979  -0.84370046
 H  -1.83661820   2.45088266   0.39402626
 27
 Energy -3579.011090752 Gradient 0.00066122
 C   1.69116696   0.06045536  -0.85398337
 C   1.57146544   0.27276288  -2.19975398
 C   0.51637266  -0.35596185  -2.91689736
 C  -0.32682845  -1.26236997  -2.30944280
 C  -0.18681267  -1.58413379  -0.93265653
 C   0.71125679  -0.73691678  -0.10691611
 N  -0.93372187  -2.60619040  -0.48299473
 S  -0.55596391  -3.60233329   0.72591866
 N   0.86311468  -3.37519944   1.41407284
Se   1.87395492  -1.91328911   1.14386891
Si  -0.35665707   0.58413099   0.99970033
 C  -1.55631743  -0.41324314   2.05485449
 C   0.91300324   1.51134726   2.04259412
 C  -1.24294820   1.71838713  -0.21558937
 H   2.46943665   0.58407131  -0.28831768
 H   2.26914457   0.93051951  -2.72253356
 H   0.40208873  -0.15448434  -3.98553718
 H  -1.07407270  -1.81578882  -2.88300762
 H  -1.04518055  -1.11229525   2.73596434
 H  -2.11272994   0.30541252   2.68205604
 H  -2.29466840  -0.95974238   1.44834865
 H   1.54896072   0.84563309   2.64830968
 H   0.35789519   2.15383045   2.74822275
 H   1.55331995   2.17003743   1.43502783
 H  -1.96240262   1.17327020  -0.84608043
 H  -0.54053616   2.26644047  -0.86209280
 H  -1.81051273   2.46492724   0.36650338
 27
 Energy -3579.010513777 Gradient 0.00090140
 C   1.69127351   0.05363597  -0.85823349
 C   1.53732515   0.30207755  -2.19494916
 C   0.46647269  -0.31148209  -2.90084056
 C  -0.35707761  -1.23828845  -2.29621457
 C  -0.18691348  -1.59025901  -0.93021245
 C   0.72319208  -0.75398076  -0.10999024
 N  -0.92399873  -2.62363601  -0.48822448
 S  -0.54018291  -3.62568823   0.71406567
 N   0.86859416  -3.38964493   1.41949156
Se   1.87151287  -1.91821430   1.16592076
Si  -0.34596896   0.59096805   0.97822132
 C  -1.55755183  -0.39857344   2.02619767
 C   0.92688775   1.51452893   2.02032507
 C  -1.21840377   1.73023176  -0.24224671
 H   2.48400745   0.56157543  -0.29851494
 H   2.22093403   0.97446546  -2.71760896
 H   0.32398547  -0.08271570  -3.96058728
 H  -1.11429476  -1.78229170  -2.86579501
 H  -1.05461312  -1.09693720   2.71407230
 H  -2.11856999   0.32319400   2.64558100
 H  -2.29036258  -0.94578122   1.41353794
 H   1.56131008   0.84800210   2.62676501
 H   0.37430992   2.15967558   2.72550587
 H   1.56864141   2.16980786   1.41062546
 H  -1.92816724   1.18965789  -0.88715918
 H  -0.50961105   2.28768329  -0.87321063
 H  -1.79596941   2.46859464   0.34065054
 27
 Energy -3579.009750758 Gradient 0.00123333
 C   1.68750406   0.05292074  -0.85992025
 C   1.49773049   0.34136013  -2.18471069
 C   0.41831776  -0.26521591  -2.88243075
 C  -0.37911583  -1.22030217  -2.28578467
 C  -0.18207951  -1.60052610  -0.93095971
 C   0.73562485  -0.77286454  -0.11409029
 N  -0.90907357  -2.64570513  -0.49722064
 S  -0.52833215  -3.64584978   0.70726604
 N   0.86765299  -3.40060118   1.43394072
Se   1.87001953  -1.92645180   1.18488061
Si  -0.33492392   0.59834985   0.95549634
 C  -1.55654263  -0.38408586   1.99753941
 C   0.94071438   1.52080184   1.99522115
 C  -1.19672981   1.74394448  -0.26669854
 H   2.49113001   0.54840750  -0.30475956
 H   2.16196575   1.03606125  -2.70309964
 H   0.24820148  -0.00856070  -3.93171060
 H  -1.14075155  -1.75968739  -2.85390275
 H  -1.06025860  -1.08072941   2.69185755
 H  -2.12231501   0.34042594   2.60926689
 H  -2.28375598  -0.93293534   1.37956172
 H   1.58253377   0.85527693   2.59487579
 H   0.38988619   2.16048082   2.70677793
 H   1.57477467   2.18120901   1.38300025
 H  -1.88902085   1.20799026  -0.93373957
 H  -0.48376019   2.32228153  -0.87334775
 H  -1.79367060   2.46383165   0.32020733
 27
 Energy -3579.00869561 Gradient 0.00165851
 C   1.67939567   0.05778040  -0.85877398
 C   1.45421500   0.38639028  -2.16966947
 C   0.37380442  -0.22157111  -2.86305791
 C  -0.39281728  -1.20972918  -2.27875092
 C  -0.17297275  -1.61444266  -0.93469113
 C   0.74759665  -0.79252184  -0.11898218
 N  -0.88859072  -2.67273073  -0.51013570
 S  -0.52016261  -3.66330588   0.70477418
 N   0.85981996  -3.40767572   1.45738473
Se   1.86943282  -1.93767869   1.19989988
Si  -0.32378151   0.60883159   0.93271734
 C  -1.55151289  -0.37086927   1.96903270
 C   0.95302876   1.53177681   1.97075439
 C  -1.17957161   1.76223477  -0.28684171
 H   2.49003409   0.54478787  -0.30652144
 H   2.09471975   1.10885282  -2.67976189
 H   0.17808434   0.06067703  -3.90125487
 H  -1.15300647  -1.74978163  -2.84825972
 H  -1.05873809  -1.06719056   2.66606824
 H  -2.12246393   0.35298306   2.57651755
 H  -2.27289947  -0.92126203   1.34544075
 H   1.60684417   0.86755887   2.55872075
 H   0.40194529   2.15918382   2.69297649
 H   1.57463738   2.20362824   1.35830449
 H  -1.84788286   1.23148438  -0.98160320
 H  -0.46540163   2.36998141  -0.86211949
 H  -1.80259223   2.45434209   0.30671259
 27
 Energy -3579.007246157 Gradient 0.00216781
 C   1.66697413   0.06610101  -0.85441910
 C   1.40867364   0.43208958  -2.15080936
 C   0.33445620  -0.18414352  -2.84388434
 C  -0.39988190  -1.20613375  -2.27459934
 C  -0.16152999  -1.63095905  -0.94047600
 C   0.75865287  -0.81317661  -0.12445450
 N  -0.86498109  -2.70369011  -0.52586422
 S  -0.51460918  -3.67912246   0.70428627
 N   0.84539139  -3.41058058   1.48729133
Se   1.86996644  -1.95097106   1.21125730
Si  -0.31290806   0.62547572   0.91078965
 C  -1.54054878  -0.36032847   1.94001411
 C   0.96334338   1.54709167   1.95079234
 C  -1.16879735   1.78617768  -0.30261889
 H   2.48087421   0.54901807  -0.30341627
 H   2.02312160   1.18482414  -2.64890734
 H   0.11693952   0.11935704  -3.87171142
 H  -1.15394673  -1.75034214  -2.84826875
 H  -1.04609998  -1.05654502   2.63580290
 H  -2.11915322   0.35727729   2.54761789
 H  -2.25454758  -0.91263681   1.30951845
 H   1.62993523   0.88213931   2.52324169
 H   0.41012385   2.15614673   2.68715839
 H   1.57094292   2.23587581   1.34326841
 H  -1.81080396   1.26006636  -1.02492865
 H  -0.45832471   2.42716503  -0.84506492
 H  -1.82043716   2.44516672   0.29845342
 27
 Energy -3579.005366469 Gradient 0.00263702
 C   1.65041529   0.07383287  -0.84622583
 C   1.36329909   0.47426722  -2.12910612
 C   0.30234809  -0.15461032  -2.82624979
 C  -0.40313426  -1.20690594  -2.27211977
 C  -0.14950365  -1.65024434  -0.94811306
 C   0.77207139  -0.84052519  -0.13263701
 N  -0.84322824  -2.73720833  -0.54302445
 S  -0.51041640  -3.69384985   0.70355536
 N   0.82421418  -3.40895799   1.52117788
Se   1.87214088  -1.96462180   1.21931619
Si  -0.30399457   0.65141063   0.89179491
 C  -1.52345420  -0.35313788   1.91056088
 C   0.97203964   1.56512133   1.93865304
 C  -1.16558715   1.81491562  -0.31523166
 H   2.46600344   0.55325700  -0.29473757
 H   1.95117364   1.25776293  -2.61129484
 H   0.06812860   0.16445284  -3.84566227
 H  -1.14992363  -1.75578595  -2.85097265
 H  -1.02008267  -1.04832748   2.60079814
 H  -2.11456399   0.35042367   2.52235202
 H  -2.22586289  -0.91042945   1.27142251
 H   1.64727635   0.89384311   2.49327452
 H   0.41632289   2.15251260   2.69074772
 H   1.56929121   2.27175455   1.34168957
 H  -1.78302427   1.28948471  -1.05897212
 H  -0.46326249   2.48623264  -0.83057392
 H  -1.84353821   2.44128734   0.29203585
 27
 Energy -3579.002967709 Gradient 0.00254081
 C   1.62973323   0.07863961  -0.83285227
 C   1.32078775   0.50947722  -2.10623906
 C   0.28026159  -0.13321585  -2.81167622
 C  -0.40554556  -1.20894296  -2.27005348
 C  -0.13736988  -1.67180467  -0.95843800
 C   0.79492663  -0.88317585  -0.14901325
 N  -0.82706040  -2.77158449  -0.55911280
 S  -0.50659705  -3.70674062   0.70180317
 N   0.79797458  -3.40526703   1.55623802
Se   1.87541065  -1.97642938   1.22403498
Si  -0.29893916   0.68667438   0.87913367
 C  -1.50287441  -0.34875341   1.88222936
 C   0.97928450   1.58426225   1.93460418
 C  -1.16859087   1.84485327  -0.32486520
 H   2.44641279   0.55402652  -0.27931815
 H   1.88354030   1.32309402  -2.56774950
 H   0.03639950   0.19656653  -3.82538091
 H  -1.14819602  -1.75771949  -2.85436796
 H  -0.98747277  -1.04265898   2.56432284
 H  -2.10686320   0.33823728   2.50071919
 H  -2.19324646  -0.90928464   1.23300652
 H   1.65705559   0.90123444   2.47124694
 H   0.42150934   2.15033318   2.70201500
 H   1.57073524   2.30730093   1.35212734
 H  -1.76471035   1.31459824  -1.08237686
 H  -0.47674952   2.54046815  -0.82129275
 H  -1.86933969   2.44396651   0.28497130
 27
 Energy -3579.000322259 Gradient 0.00184847
 C   1.60400928   0.08223158  -0.81307799
 C   1.28190567   0.53675226  -2.08371078
 C   0.26631769  -0.11781653  -2.80013416
 C  -0.40774319  -1.21158997  -2.26762704
 C  -0.12460862  -1.69456148  -0.97102783
 C   0.82746005  -0.93854188  -0.17301296
 N  -0.81398288  -2.80603801  -0.57298005
 S  -0.50302762  -3.71768285   0.69993095
 N   0.77058543  -3.40178600   1.58901671
Se   1.87841178  -1.98581191   1.22568625
Si  -0.29666749   0.72732279   0.87260969
 C  -1.48169594  -0.34525010   1.85558182
 C   0.98480199   1.60420954   1.93622942
 C  -1.17444923   1.87387305  -0.33127928
 H   2.42377502   0.55072562  -0.25822939
 H   1.82500147   1.37511877  -2.52357806
 H   0.01824293   0.21751718  -3.81087974
 H  -1.15003853  -1.75711958  -2.85572180
 H  -0.95577177  -1.03825440   2.52995440
 H  -2.09532763   0.32804554   2.48052242
 H  -2.16268363  -0.90672959   1.19763766
 H   1.66173943   0.90707595   2.45535517
 H   0.42651092   2.15139732   2.71731489
 H   1.57379559   2.33933111   1.36708452
 H  -1.75108253   1.33432295  -1.09716745
 H  -0.49217415   2.58682161  -0.81566279
 H  -1.89431427   2.45106332   0.27805196
 27
 Energy -3578.998104504 Gradient 0.00108155
 C   1.57379273   0.08625812  -0.78745831
 C   1.24500506   0.55753550  -2.06070166
 C   0.25515592  -0.10614526  -2.79008536
 C  -0.40860696  -1.21641400  -2.26556559
 C  -0.11116860  -1.71782784  -0.98402285
 C   0.86150049  -0.99570576  -0.19734809
 N  -0.79895702  -2.84161417  -0.58674731
 S  -0.49990240  -3.72811370   0.69870937
 N   0.74478357  -3.39817363   1.61853449
Se   1.88051417  -1.99425412   1.22509261
Si  -0.29390206   0.76967011   0.86831101
 C  -1.46017080  -0.34034364   1.82916666
 C   0.98934725   1.62563711   1.94095114
 C  -1.18126737   1.90340752  -0.33485903
 H   2.39686795   0.54943283  -0.23284007
 H   1.77127727   1.41761171  -2.47845042
 H   0.00486716   0.23503911  -3.79808897
 H  -1.15248496  -1.75727694  -2.85604862
 H  -0.92625603  -1.03345411   2.49644404
 H  -2.08101944   0.32135879   2.46060269
 H  -2.13482785  -0.89992571   1.16346241
 H   1.66409990   0.91581250   2.44527893
 H   0.43042071   2.15696264   2.73319915
 H   1.57701796   2.37121665   1.38459643
 H  -1.74121843   1.35386108  -1.10603452
 H  -0.50875442   2.63044304  -0.81148613
 H  -1.91745048   2.46265839   0.27255851
 27
 Energy -3578.996671863 Gradient 0.00046506
 C   1.53941356   0.09118078  -0.75726260
 C   1.20864129   0.57479591  -2.03550310
 C   0.24404852  -0.09698252  -2.77942707
 C  -0.40777809  -1.22402762  -2.26417522
 C  -0.09672803  -1.74311886  -0.99678376
 C   0.89015502  -1.04725377  -0.21718456
 N  -0.78014124  -2.87897962  -0.60221654
 S  -0.49736538  -3.73915446   0.69826739
 N   0.72183963  -3.39433528   1.64417129
Se   1.88179856  -2.00301049   1.22312333
Si  -0.28828864   0.81217369   0.86270346
 C  -1.43803981  -0.33259365   1.80170606
 C   0.99254499   1.65002551   1.94782397
 C  -1.18873611   1.93583672  -0.33541180
 H   2.36717667   0.54852163  -0.20460632
 H   1.72177558   1.45198099  -2.43357827
 H  -0.00637630   0.24842743  -3.78567744
 H  -1.15184260  -1.76188163  -2.85736687
 H  -0.89851831  -1.02739950   2.46220736
 H  -2.06530322   0.31783809   2.43945114
 H  -2.10778048  -0.88922440   1.12883674
 H   1.66304338   0.92817508   2.44070216
 H   0.43266907   2.16903650   2.74779666
 H   1.58313217   2.40173741   1.40323022
 H  -1.73522415   1.37693932  -1.10961876
 H  -0.52538041   2.67358513  -0.80822682
 H  -1.93670473   2.48009347   0.27142782
 27
 Energy -3578.995894162 Gradient 0.00008008
 C   1.50094004   0.09759212  -0.72429982
 C   1.17209235   0.58982454  -2.00886523
 C   0.23290934  -0.09080090  -2.76835250
 C  -0.40409747  -1.23508791  -2.26408572
 C  -0.08132615  -1.77070485  -1.00873418
 C   0.91121006  -1.09060299  -0.23149309
 N  -0.75851465  -2.91709993  -0.61863771
 S  -0.49503233  -3.75120503   0.69850554
 N   0.70246905  -3.39102162   1.66550551
Se   1.88233766  -2.01251275   1.22051230
Si  -0.27932222   0.85328517   0.85463775
 C  -1.41544680  -0.32173362   1.77344144
 C   0.99429382   1.67790729   1.95573476
 C  -1.19616339   1.97226010  -0.33281917
 H   2.33261636   0.55114587  -0.17393222
 H   1.67037404   1.48406410  -2.38752610
 H  -0.01730236   0.25933216  -3.77277568
 H  -1.14592475  -1.77173977  -2.86131580
 H  -0.87226794  -1.01613343   2.43100061
 H  -2.05116270   0.31849608   2.41389138
 H  -2.07892353  -0.87792867   1.09428489
 H   1.66142519   0.94770926   2.44091109
 H   0.43155197   2.18709639   2.76012186
 H   1.58811145   2.43528095   1.42264330
 H  -1.73589000   1.40733681  -1.10751032
 H  -0.54233904   2.71862586  -0.80544698
 H  -1.95001225   2.50513957   0.27691688
 27
 Energy -3578.995677532  ZPE 0.196204  G(298.15) 95.63
 C   1.46027750   0.10357519  -0.69039781
 C   1.13512467   0.60203158  -1.98151207
 C   0.22114550  -0.08802012  -2.75693887
 C  -0.39866860  -1.24979601  -2.26532704
 C  -0.06586674  -1.79895201  -1.01954286
 C   0.92596607  -1.12725881  -0.24122936
 N  -0.73411028  -2.95615670  -0.63571344
 S  -0.49233485  -3.76452922   0.69865325
 N   0.68553838  -3.38854401   1.68362180
Se   1.88237636  -2.02277853   1.21774299
Si  -0.26794627   0.89271585   0.84452934
 C  -1.39320530  -0.30844491   1.74426925
 C   0.99574904   1.70705610   1.96368479
 C  -1.20208401   2.01176443  -0.32823604
 H   2.29774621   0.55278124  -0.14454187
 H   1.61851902   1.51160806  -2.34271074
 H  -0.02776354   0.26611040  -3.76007800
 H  -1.13518021  -1.78803472  -2.86784587
 H  -0.84709425  -1.00326602   2.39871153
 H  -2.03722903   0.32103204   2.38744835
 H  -2.05054569  -0.86369680   1.05850076
 H   1.65905002   0.96971588   2.44345737
 H   0.42962575   2.20853202   2.77041413
 H   1.59442958   2.46815583   1.44131518
 H  -1.74052335   1.44327446  -1.10132428
 H  -0.55646320   2.76361023  -0.80363688
 H  -1.95653278   2.53751453   0.28668638
 27
 Energy -3578.995848633 Gradient 0.00008008
 C   1.42010390   0.10872499  -0.65764112
 C   1.09847623   0.61218251  -1.95442449
 C   0.20774719  -0.08686909  -2.74458020
 C  -0.39354963  -1.26531937  -2.26598618
 C  -0.05035626  -1.82685968  -1.02869833
 C   0.93629792  -1.15786341  -0.24741068
 N  -0.70668838  -2.99583601  -0.65345792
 S  -0.48867108  -3.77913531   0.69807792
 N   0.67003669  -3.38647143   1.69928724
Se   1.88241104  -2.03379261   1.21501632
Si  -0.25552601   0.93085001   0.83331157
 C  -1.37445256  -0.29111856   1.71482418
 C   0.99544942   1.73789212   1.97207247
 C  -1.20623956   2.05484827  -0.32173497
 H   2.26451479   0.55365075  -0.11795368
 H   1.56641752   1.53590431  -2.29992939
 H  -0.04048923   0.27132783  -3.74626964
 H  -1.12289402  -1.80686658  -2.87436747
 H  -0.82850708  -0.99246359   2.36220947
 H  -2.02174949   0.32793395   2.36490659
 H  -2.03017225  -0.83996131   1.02235572
 H   1.65225245   0.99520868   2.45270103
 H   0.42342367   2.23650572   2.77620678
 H   1.60225442   2.49957864   1.45985111
 H  -1.74644948   1.48600361  -1.09341524
 H  -0.56836559   2.81179533  -0.79981218
 H  -1.95850576   2.57457237   0.30053140
 27
 Energy -3578.996241231 Gradient 0.00031219
 C   1.38224003   0.11291020  -0.62784504
 C   1.06172326   0.62097747  -1.92839970
 C   0.19201689  -0.08677311  -2.73158196
 C  -0.38869854  -1.28152991  -2.26628868
 C  -0.03515671  -1.85337012  -1.03613390
 C   0.94277746  -1.18248923  -0.25055768
 N  -0.67714312  -3.03501593  -0.67105520
 S  -0.48326122  -3.79548480   0.69609937
 N   0.65657036  -3.38573759   1.71222979
Se   1.88236248  -2.04518344   1.21275961
Si  -0.24433210   0.96895619   0.82284873
 C  -1.36041118  -0.26939461   1.68646980
 C   0.99354249   1.77140701   1.97990224
 C  -1.20766571   2.10328802  -0.31274267
 H   2.23376386   0.55458600  -0.09545082
 H   1.51261653   1.55836315  -2.25974297
 H  -0.05747566   0.27611390  -3.73114325
 H  -1.10917215  -1.82791873  -2.88096071
 H  -0.81551576  -0.97665404   2.32819024
 H  -2.01242870   0.33950688   2.34131654
 H  -2.01291394  -0.81237236   0.98634250
 H   1.64302950   1.02591899   2.46598395
 H   0.41448144   2.27172456   2.77775802
 H   1.60934916   2.53142967   1.47564051
 H  -1.75423167   1.53894043  -1.08319292
 H  -0.57522875   2.86407989  -0.79255142
 H  -1.95410339   2.61946231   0.31916152
 27
 Energy -3578.996697661 Gradient 0.00044807
 C   1.34822929   0.11499654  -0.60337506
 C   1.02495646   0.62710656  -1.90537014
 C   0.17330505  -0.08904899  -2.71904413
 C  -0.38435790  -1.29969587  -2.26664496
 C  -0.02093462  -1.87875946  -1.04195788
 C   0.94586628  -1.20228493  -0.25159496
 N  -0.64576974  -3.07409059  -0.68833992
 S  -0.47500354  -3.81478963   0.69213943
 N   0.64530275  -3.38709493   1.72254904
Se   1.88187658  -2.05625774   1.21155987
Si  -0.23594319   1.00733131   0.81458197
 C  -1.35215457  -0.24417632   1.65946176
 C   0.99280806   1.80416604   1.98607177
 C  -1.20406099   2.15801237  -0.30170121
 H   2.20681155   0.55437669  -0.07920778
 H   1.45873816   1.57641080  -2.22553718
 H  -0.07941983   0.27801181  -3.71615995
 H  -1.09417044  -1.85310515  -2.88750148
 H  -0.80799923  -0.95671226   2.29600552
 H  -2.01133870   0.35311865   2.31750469
 H  -1.99820754  -0.78261743   0.94977867
 H   1.63424824   1.05584985   2.47843693
 H   0.40898599   2.30907535   2.77735240
 H   1.61814690   2.56019914   1.48720977
 H  -1.76353859   1.60303753  -1.06972435
 H  -0.57202247   2.91763624  -0.78403157
 H  -1.93848219   2.67663000   0.34198507
 27
 Energy -3578.99713581 Gradient 0.00046090
 C   1.31853938   0.11506406  -0.58493240
 C   0.98918430   0.63015602  -1.88662251
 C   0.15133777  -0.09356796  -2.70745396
 C  -0.38288943  -1.31843642  -2.26614385
 C  -0.00837304  -1.90274496  -1.04633206
 C   0.94619212  -1.21821304  -0.25147724
 N  -0.61333756  -3.11254747  -0.70486889
 S  -0.46285234  -3.83741655   0.68610035
 N   0.63681248  -3.39055961   1.73045207
Se   1.88074606  -2.06610191   1.21175806
Si  -0.23021269   1.04470609   0.80865297
 C  -1.35267859  -0.21463333   1.63311921
 C   0.99407171   1.83249486   1.99168440
 C  -1.19298415   2.21859581  -0.28943592
 H   2.18270633   0.55439595  -0.06879659
 H   1.40630664   1.58976362  -2.19834143
 H  -0.10713480   0.27755394  -3.70152108
 H  -1.08209960  -1.87948086  -2.89218133
 H  -0.81204441  -0.93449156   2.26448143
 H  -2.01784777   0.37300825   2.29353659
 H  -1.99268144  -0.74569509   0.91237632
 H   1.62576933   1.08089364   2.49134904
 H   0.40744268   2.34500628   2.77594661
 H   1.62985234   2.58256495   1.49664328
 H  -1.76920782   1.67879816  -1.05584426
 H  -0.55553430   2.97343761  -0.77246452
 H  -1.91196820   2.74418269   0.36591783
 27
 Energy -3578.99752881 Gradient 0.00040595
 C   1.29221007   0.11379149  -0.57207194
 C   0.95415377   0.63044814  -1.87231197
 C   0.12584815  -0.09994784  -2.69692260
 C  -0.38537566  -1.33704921  -2.26423819
 C   0.00188068  -1.92485520  -1.04921777
 C   0.94422253  -1.23096302  -0.25063166
 N  -0.58131825  -3.14939239  -0.72009526
 S  -0.44647263  -3.86315772   0.67806507
 N   0.63217268  -3.39660758   1.73553760
Se   1.87868873  -2.07320374   1.21358801
Si  -0.22678506   1.08043187   0.80459545
 C  -1.36040919  -0.18259704   1.60582291
 C   0.99767596   1.85187601   1.99868278
 C  -1.17386064   2.28279933  -0.27725791
 H   2.16118604   0.55425063  -0.06408705
 H   1.35679046   1.59785269  -2.17890430
 H  -0.13999400   0.27383652  -3.68798887
 H  -1.07503115  -1.90607670  -2.89369192
 H  -0.82625012  -0.91314214   2.23047464
 H  -2.02908262   0.39684554   2.26972148
 H  -1.99648226  -0.70216830   0.87315785
 H   1.61742264   1.09345521   2.50287151
 H   0.41158821   2.37219572   2.77812579
 H   1.64591573   2.59439313   1.50816067
 H  -1.76645984   1.76256917  -1.04465164
 H  -0.52493375   3.02984231  -0.75740924
 H  -1.87667220   2.81772215   0.38802760
 27
 Energy -3578.997809268 Gradient 0.00032939
 C   1.26942320   0.11184064  -0.56535583
 C   0.92069543   0.62824855  -1.86365923
 C   0.09745501  -0.10799264  -2.68830158
 C  -0.39241552  -1.35494149  -2.26095080
 C   0.00868835  -1.94431615  -1.05045960
 C   0.94029461  -1.24060185  -0.24974029
 N  -0.55274697  -3.18229441  -0.73191936
 S  -0.42633305  -3.89031612   0.66976034
 N   0.63276916  -3.40482167   1.73822370
Se   1.87557944  -2.07593124   1.21702128
Si  -0.22310567   1.11084578   0.80064075
 C  -1.37913804  -0.14878309   1.57530170
 C   1.00406087   1.85541829   2.00927466
 C  -1.14464963   2.34789620  -0.26513407
 H   2.14264538   0.55487931  -0.06615946
 H   1.31060354   1.60151652  -2.16819342
 H  -0.17796258   0.26774003  -3.67595883
 H  -1.07484415  -1.93152497  -2.89142931
 H  -0.85642893  -0.89096161   2.19619535
 H  -2.05142925   0.42693525   2.23846432
 H  -2.00951943  -0.65555269   0.82888338
 H   1.60840085   1.08578025   2.51497594
 H   0.42019795   2.38220614   2.78606838
 H   1.66736105   2.59023825   1.52706147
 H  -1.75249542   1.85190923  -1.03656866
 H  -0.48018889   3.08585170  -0.73829510
 H  -1.83162702   2.89224589   0.40905365
 27
 Energy -3578.998056258 Gradient 0.00027534
 C   1.24993129   0.10983364  -0.56411231
 C   0.89007999   0.62400809  -1.86075914
 C   0.06822305  -0.11746359  -2.68217742
 C  -0.40367764  -1.37139542  -2.25638171
 C   0.01120283  -1.96029076  -1.04987160
 C   0.93476605  -1.24727736  -0.24926398
 N  -0.53044789  -3.20940375  -0.73872449
 S  -0.40458079  -3.91577497   0.66353137
 N   0.63922898  -3.41413660   1.73933505
Se   1.87197531  -2.07383009   1.22112961
Si  -0.21955706   1.13398793   0.79671302
 C  -1.40591600  -0.11756567   1.53723053
 C   1.01096842   1.83956472   2.02546098
 C  -1.10447954   2.41188764  -0.25245134
 H   2.12744201   0.55541384  -0.07426528
 H   1.27049792   1.60057075  -2.16662453
 H  -0.21689461   0.25815471  -3.66708713
 H  -1.08139947  -1.95486515  -2.88560124
 H  -0.90148503  -0.87419630   2.15599579
 H  -2.08239049   0.45707384   2.19680369
 H  -2.02924821  -0.60759132   0.77384216
 H   1.59663800   1.05346886   2.52770505
 H   0.43059421   2.36921494   2.80287577
 H   1.69201936   2.56702619   1.55682831
 H  -1.72373880   1.94563951  -1.03323316
 H  -0.41906011   3.13946199  -0.71181670
 H  -1.77766952   2.96448811   0.42888191
 27
 Energy -3578.998295612 Gradient 0.00024293
 C   1.23294309   0.10837931  -0.56680955
 C   0.86172743   0.61901557  -1.86193643
 C   0.03962705  -0.12774577  -2.67831670
 C  -0.41654223  -1.38684665  -2.25159280
 C   0.01160640  -1.97366909  -1.04841948
 C   0.92920601  -1.25168006  -0.24971317
 N  -0.51228190  -3.23186239  -0.74180132
 S  -0.38347918  -3.93703660   0.66052900
 N   0.64783176  -3.42014512   1.74102730
Se   1.86915233  -2.06833474   1.22460277
Si  -0.21676613   1.15023693   0.79310126
 C  -1.43689921  -0.09187649   1.49255466
 C   1.01481989   1.80798344   2.04716206
 C  -1.05807922   2.47193997  -0.23807836
 H   2.11409803   0.55756330  -0.08634563
 H   1.23379969   1.59790437  -2.17045793
 H  -0.25521423   0.24655192  -3.66083474
 H  -1.09128774  -1.97673828  -2.87801164
 H  -0.95402047  -0.86542271   2.10777390
 H  -2.11756883   0.48157236   2.14864604
 H  -2.05234990  -0.56149048   0.71015118
 H   1.58042728   1.00215593   2.54089581
 H   0.43718942   2.33521844   2.82829981
 H   1.71414620   2.53056164   1.59817741
 H  -1.68809396   2.03876207  -1.02920480
 H  -0.34887089   3.18643919  -0.68183793
 H  -1.71643346   3.03400149   0.45000707
 27
 Energy -3578.99853704 Gradient 0.00024009
 C   1.21792257   0.10746948  -0.57172106
 C   0.83491566   0.61395884  -1.86525070
 C   0.01172450  -0.13815197  -2.67560228
 C  -0.43002332  -1.40133704  -2.24663555
 C   0.01109715  -1.98509340  -1.04647601
 C   0.92434104  -1.25465960  -0.25087570
 N  -0.49732630  -3.25039597  -0.74194200
 S  -0.36390894  -3.95370830   0.66068482
 N   0.65764412  -3.42321257   1.74366967
Se   1.86786950  -2.06122974   1.22689082
Si  -0.21494027   1.16115501   0.78929553
 C  -1.47084343  -0.06920498   1.44407214
 C   1.01423994   1.76592504   2.07219641
 C  -1.00838106   2.52709260  -0.22223153
 H   2.10222718   0.56073260  -0.10051221
 H   1.19938168   1.59445314  -2.17756468
 H  -0.29284253   0.23411552  -3.65590405
 H  -1.10292320  -1.99739207  -2.86920693
 H  -1.01221904  -0.85881085   2.05763281
 H  -2.15725626   0.50450767   2.09374701
 H  -2.07570135  -0.51876405   0.64184071
 H   1.55955272   0.93896095   2.55356351
 H   0.43759265   2.28562814   2.85902751
 H   1.73161368   2.48557238   1.64748492
 H  -1.64777282   2.12898290  -1.02416197
 H  -0.27418456   3.22657292  -0.64922960
 H  -1.65142424   3.09819463   0.47284453
 27
 Energy -3578.998768474 Gradient 0.00023516
 C   1.20439575   0.10687092  -0.57705433
 C   0.80975869   0.60913936  -1.86889388
 C  -0.01486281  -0.14816541  -2.67294623
 C  -0.44375257  -1.41456402  -2.24105642
 C   0.00937170  -1.99472672  -1.04353012
 C   0.91973168  -1.25665921  -0.25189900
 N  -0.48594834  -3.26547363  -0.73918765
 S  -0.34619825  -3.96704756   0.66349677
 N   0.66931825  -3.42543392   1.74648379
Se   1.86832340  -2.05412786   1.22785925
Si  -0.21426967   1.16887228   0.78563450
 C  -1.50683884  -0.04801806   1.39162310
 C   1.00876773   1.71989469   2.09820400
 C  -0.95604280   2.57834604  -0.20580458
 H   2.09138541   0.56435046  -0.11456391
 H   1.16692174   1.59102230  -2.18506919
 H  -0.32871714   0.22179235  -3.65117585
 H  -1.11562748  -2.01618083  -2.85937323
 H  -1.07467913  -0.85045321   2.00792496
 H  -2.20333805   0.52732796   2.02876624
 H  -2.09498612  -0.48136992   0.56832980
 H   1.53350047   0.87292831   2.56733625
 H   0.43117496   2.23175885   2.88949338
 H   1.74364842   2.43657952   1.69907918
 H  -1.60152851   2.21709778  -1.02021052
 H  -0.19627158   3.26235852  -0.61296651
 H  -1.58555177   3.15697915   0.49542161
 27
 Energy -3578.999008915 Gradient 0.00023766
 C   1.19192256   0.10637716  -0.58165504
 C   0.78612759   0.60461443  -1.87178803
 C  -0.04016742  -0.15751472  -2.66954589
 C  -0.45736714  -1.42660982  -2.23466480
 C   0.00715408  -2.00327583  -1.03971601
 C   0.91552690  -1.25835813  -0.25237617
 N  -0.47635343  -3.27858577  -0.73485499
 S  -0.32993564  -3.97820094   0.66796778
 N   0.68112454  -3.42658744   1.74990612
Se   1.87028192  -2.04790880   1.22777176
Si  -0.21441010   1.17533252   0.78155736
 C  -1.54446299  -0.02531506   1.33615624
 C   0.99844148   1.67262850   2.12455895
 C  -0.90233850   2.62582589  -0.18950955
 H   2.08143189   0.56776036  -0.12745019
 H   1.13658238   1.58760921  -2.19180546
 H  -0.36277419   0.21007763  -3.64581071
 H  -1.12862906  -2.03330290  -2.84867786
 H  -1.14134933  -0.84496329   1.94965138
 H  -2.24738900   0.55146262   1.96472106
 H  -2.11833913  -0.43582169   0.49130533
 H   1.49968876   0.80651106   2.58408659
 H   0.41824793   2.17933996   2.91724759
 H   1.75281843   2.38319427   1.75163536
 H  -1.55218577   2.30109177  -1.01567918
 H  -0.11724397   3.29232566  -0.57746330
 H  -1.51834932   3.21212568   0.51728654
 27
 Energy -3578.999250675 Gradient 0.00023893
 C   1.18014393   0.10592310  -0.58553009
 C   0.76363346   0.60036713  -1.87383467
 C  -0.06461873  -0.16619511  -2.66536287
 C  -0.47138804  -1.43741096  -2.22734622
 C   0.00389702  -2.01067691  -1.03496834
 C   0.91122409  -1.25973467  -0.25226547
 N  -0.46941989  -3.28965601  -0.72884991
 S  -0.31452834  -3.98827892   0.67342767
 N   0.69574242  -3.42960023   1.75230760
Se   1.87349713  -2.04254317   1.22683209
Si  -0.21584586   1.18165363   0.77705025
 C  -1.58178525  -0.00068222   1.27973337
 C   0.98334305   1.62510011   2.15081461
 C  -0.84777484   2.67081930  -0.17376458
 H   2.07161319   0.57124521  -0.13875770
 H   1.10781707   1.58434759  -2.19743892
 H  -0.39562261   0.19918654  -3.63963788
 H  -1.14270710  -2.04852901  -2.83690450
 H  -1.20821250  -0.83646254   1.89025014
 H  -2.29090076   0.57849317   1.89886643
 H  -2.14040099  -0.38912541   0.41444202
 H   1.46370437   0.74107274   2.59811675
 H   0.39816006   2.12244036   2.94583262
 H   1.75437257   2.33245736   1.80690489
 H  -1.50017245   2.38297447  -1.01152534
 H  -0.03755729   3.31823091  -0.54224548
 H  -1.45024476   3.26485996   0.53819941
 27
 Energy -3578.999468603 Gradient 0.00023507
 C   1.16893551   0.10536794  -0.58830318
 C   0.74216425   0.59638720  -1.87475236
 C  -0.08846434  -0.17408947  -2.66003644
 C  -0.48616572  -1.44690245  -2.21877892
 C  -0.00069498  -2.01707203  -1.02893836
 C   0.90670223  -1.26098409  -0.25130305
 N  -0.46529114  -3.29883198  -0.72091164
 S  -0.29989148  -3.99750956   0.67998771
 N   0.71149614  -3.43315518   1.75458085
Se   1.87836593  -2.03855416   1.22463152
Si  -0.21822699   1.18795218   0.77216398
 C  -1.61958465   0.02651738   1.22245883
 C   0.96363303   1.57928227   2.17630351
 C  -0.79205188   2.71296835  -0.15860790
 H   2.06234544   0.57410027  -0.14852002
 H   1.08095079   1.58090857  -2.20221603
 H  -0.42731597   0.18910965  -3.63242762
 H  -1.15808023  -2.06186597  -2.82379889
 H  -1.27743063  -0.82220031   1.83364968
 H  -2.33692269   0.61069082   1.82714748
 H  -2.15909421  -0.34389544   0.33730967
 H   1.41981884   0.67811317   2.61444278
 H   0.37324320   2.07162391   2.97054839
 H   1.75366709   2.27881296   1.86055435
 H  -1.44539201   2.46195523  -1.00737042
 H   0.04304667   3.33923279  -0.50788056
 H  -1.38080264   3.31501761   0.55806201
 27
 Energy -3578.999689809 Gradient 0.00022418
 C   1.15841586   0.10465843  -0.58988510
 C   0.72176893   0.59266429  -1.87423345
 C  -0.11171364  -0.18115418  -2.65337740
 C  -0.50120350  -1.45528094  -2.20907956
 C  -0.00549541  -2.02289691  -1.02214392
 C   0.90250162  -1.26233756  -0.24955280
 N  -0.46131423  -3.30748086  -0.71271046
 S  -0.28615048  -4.00576107   0.68721336
 N   0.72645328  -3.43575623   1.75746697
Se   1.88454165  -2.03609624   1.22158273
Si  -0.22157739   1.19468204   0.76687903
 C  -1.65730068   0.05666229   1.16386256
 C   0.93978118   1.53459329   2.20107373
 C  -0.73634441   2.75261882  -0.14405064
 H   2.05329384   0.57684708  -0.15631502
 H   1.05564152   1.57769095  -2.20507866
 H  -0.45825285   0.18026636  -3.62371477
 H  -1.17410708  -2.07350067  -2.80969449
 H  -1.34786583  -0.80549428   1.77368097
 H  -2.38117749   0.64660082   1.75476048
 H  -2.17764756  -0.29396482   0.25935877
 H   1.37024643   0.61739172   2.63160977
 H   0.34282737   2.02391881   2.99230075
 H   1.74893550   2.22471859   1.91421774
 H  -1.38805956   2.53755521  -1.00387696
 H   0.12238132   3.35751718  -0.47354183
 H  -1.31294866   3.36160195   0.57655732
 27
 Energy -3578.999893536 Gradient 0.00021456
 C   1.14827273   0.10377705  -0.59010193
 C   0.70273927   0.58915438  -1.87252947
 C  -0.13338173  -0.18763079  -2.64604934
 C  -0.51558619  -1.46282437  -2.19897733
 C  -0.01069252  -2.02814730  -1.01470395
 C   0.89815697  -1.26376002  -0.24701555
 N  -0.45892001  -3.31502154  -0.70354710
 S  -0.27273697  -4.01384658   0.69465406
 N   0.74338717  -3.44030843   1.75947351
Se   1.89143689  -2.03445346   1.21825809
Si  -0.22605279   1.20200010   0.76129695
 C  -1.69497446   0.08955035   1.10457479
 C   0.91158382   1.49197279   2.22502426
 C  -0.68082337   2.78948376  -0.13074173
 H   2.04438105   0.57896879  -0.16190951
 H   1.03196966   1.57471203  -2.20624199
 H  -0.48683607   0.17214819  -3.61451118
 H  -1.18952515  -2.08403328  -2.79534409
 H  -1.41982868  -0.78405453   1.71456409
 H  -2.42579961   0.68712833   1.67891931
 H  -2.19376304  -0.24353066   0.18144555
 H   1.31675684   0.55963211   2.64728597
 H   0.30716095   1.97794098   3.01266180
 H   1.73893851   2.17211260   1.96774923
 H  -1.33107554   2.60955032  -0.99965827
 H   0.20081051   3.37025031  -0.44298299
 H  -1.24307559   3.40704901   0.59387535
 27
 Energy -3579.00009233 Gradient 0.00020409
 C   1.13905034   0.10278406  -0.58972267
 C   0.68586316   0.58546482  -1.87062452
 C  -0.15315627  -0.19386126  -2.63858776
 C  -0.53023844  -1.46928706  -2.18815561
 C  -0.01747294  -2.03224506  -1.00612647
 C   0.89327442  -1.26487952  -0.24360445
 N  -0.45998666  -3.32044683  -0.69235882
 S  -0.25974663  -4.02165163   0.70265394
 N   0.76304156  -3.44711509   1.76030711
Se   1.89909961  -2.03346392   1.21443316
Si  -0.23140729   1.20896134   0.75527153
 C  -1.73232557   0.12544122   1.04601325
 C   0.87933184   1.45116278   2.24790290
 C  -0.62475523   2.82296368  -0.11860320
 H   2.03620852   0.58056041  -0.16615568
 H   1.01169856   1.57096910  -2.20766572
 H  -0.51247582   0.16415611  -3.60554498
 H  -1.20583289  -2.09273997  -2.78030590
 H  -1.49294487  -0.75893527   1.65553045
 H  -2.46782516   0.73277461   1.60376226
 H  -2.21025612  -0.19022159   0.10586743
 H   1.25645082   0.50502968   2.66517330
 H   0.26637168   1.93773931   3.02860932
 H   1.72569295   2.11838648   2.02016488
 H  -1.27222602   2.67743470  -0.99597552
 H   0.27901675   3.37792954  -0.41449038
 H  -1.17242239   3.44958637   0.60932531
 27
 Energy -3579.000285149 Gradient 0.00019638
 C   1.13024134   0.10161382  -0.58866081
 C   0.67021299   0.58187952  -1.86819696
 C  -0.17202770  -0.19950299  -2.63064542
 C  -0.54525022  -1.47472133  -2.17657059
 C  -0.02503081  -2.03572650  -0.99682339
 C   0.88830062  -1.26604533  -0.23971375
 N  -0.46247901  -3.32500663  -0.68041822
 S  -0.24691185  -4.02919983   0.71077522
 N   0.78350993  -3.45410417   1.76047837
Se   1.90748911  -2.03286390   1.21004650
Si  -0.23753475   1.21539025   0.74917954
 C  -1.76928684   0.16303888   0.98754661
 C   0.84399124   1.41143859   2.26969009
 C  -0.56870525   2.85356976  -0.10580368
 H   2.02823444   0.58169273  -0.16905350
 H   0.99350244   1.56711133  -2.20836696
 H  -0.53666509   0.15674694  -3.59627755
 H  -1.22302804  -2.09987111  -2.76441281
 H  -1.56651678  -0.73146833   1.59546537
 H  -2.50759514   0.78130216   1.52930878
 H  -2.22662772  -0.13502819   0.03151650
 H   1.19812140   0.45345783   2.67966250
 H   0.22093641   1.89497075   3.04431643
 H   1.70447453   2.06990112   2.07120118
 H  -1.21030971   2.74190494  -0.99240948
 H   0.35611594   3.38291500  -0.38335345
 H  -1.10387543   3.48765201   0.62490902
 27
 Energy -3579.000447252 Gradient 0.00017716
 C   1.12122398   0.10062146  -0.58701090
 C   0.65506780   0.57835210  -1.86538732
 C  -0.18983967  -0.20519697  -2.62278441
 C  -0.55974848  -1.48001846  -2.16505618
 C  -0.03280923  -2.03890660  -0.98726430
 C   0.88313299  -1.26702810  -0.23550807
 N  -0.46563533  -3.32899488  -0.66795712
 S  -0.23405877  -4.03644821   0.71897921
 N   0.80493898  -3.46152261   1.76013495
Se   1.91634266  -2.03231450   1.20521301
Si  -0.24453049   1.22232336   0.74361543
 C  -1.80490568   0.20272655   0.93032796
 C   0.80603289   1.37092969   2.29070022
 C  -0.51400975   2.88112112  -0.09343341
 H   2.01976347   0.58314661  -0.17096264
 H   0.97571217   1.56333712  -2.20859394
 H  -0.55920048   0.14922198  -3.58730007
 H  -1.23951061  -2.10684266  -2.74883643
 H  -1.63919815  -0.70150588   1.53505064
 H  -2.54429938   0.83258327   1.45695768
 H  -2.24199228  -0.07709123  -0.04052877
 H   1.12954838   0.39927094   2.69363456
 H   0.17628029   1.85683098   3.05841326
 H   1.68612179   2.01187047   2.12323519
 H  -1.14816878   2.80158755  -0.98884451
 H   0.43052942   3.38403400  -0.35349510
 H  -1.03692553   3.52323429   0.63902750
 27
 Energy -3579.000604017 Gradient 0.00016971
 C   1.11239902   0.09963632  -0.58542326
 C   0.64094439   0.57485905  -1.86301407
 C  -0.20603711  -0.21100525  -2.61572601
 C  -0.57352409  -1.48512404  -2.15402026
 C  -0.04102779  -2.04164173  -0.97760226
 C   0.87784932  -1.26788146  -0.23133224
 N  -0.47045593  -3.33190061  -0.65451090
 S  -0.22179861  -4.04290887   0.72759395
 N   0.82749530  -3.46926681   1.75891544
Se   1.92540767  -2.03169836   1.19993695
Si  -0.25160440   1.22808918   0.73795709
 C  -1.83917711   0.24333633   0.87407927
 C   0.76484835   1.33081176   2.31133530
 C  -0.45915206   2.90602112  -0.07883353
 H   2.01148897   0.58422299  -0.17259354
 H   0.95927550   1.55958787  -2.20899926
 H  -0.57929015   0.14125820  -3.57955199
 H  -1.25517170  -2.11353506  -2.73389057
 H  -1.71043947  -0.66989201   1.47415583
 H  -2.57779441   0.88530010   1.38696198
 H  -2.25684125  -0.01820607  -0.11029785
 H   1.05228754   0.34722079   2.71233157
 H   0.12863843   1.82629601   3.06760790
 H   1.66583926   1.94940058   2.17369602
 H  -1.08419351   2.85915840  -0.98289569
 H   0.50394427   3.38257682  -0.32010502
 H  -0.97074420   3.55396777   0.65643832
 27
 Energy -3579.000746098 Gradient 0.00014887
 C   1.10405727   0.09870390  -0.58389940
 C   0.62808087   0.57123392  -1.86102053
 C  -0.22080714  -0.21682383  -2.60928753
 C  -0.58674971  -1.48989920  -2.14338544
 C  -0.04948682  -2.04388892  -0.96798689
 C   0.87260436  -1.26855121  -0.22723276
 N  -0.47627151  -3.33391894  -0.64065015
 S  -0.21025480  -4.04845901   0.73636302
 N   0.84975095  -3.47643909   1.75742614
Se   1.93449188  -2.03084957   1.19426721
Si  -0.25889150   1.23256975   0.73302617
 C  -1.87199591   0.28464303   0.81814532
 C   0.72155235   1.29006435   2.33121511
 C  -0.40375469   2.92773564  -0.06213009
 H   2.00341420   0.58546096  -0.17382410
 H   0.94437570   1.55565079  -2.20967757
 H  -0.59733082   0.13319903  -3.57266483
 H  -1.27042245  -2.11967973  -2.71939969
 H  -1.77971440  -0.64156339   1.40474489
 H  -2.60548528   0.93641627   1.32605313
 H  -2.27450117   0.05058342  -0.17929885
 H   0.97159757   0.29565797   2.73018867
 H   0.08010473   1.79696021   3.07546048
 H   1.64265415   1.88448200   2.22320504
 H  -1.01847740   2.91374674  -0.97433283
 H   0.57704812   3.37651173  -0.28505013
 H  -0.90328173   3.58193765   0.67576505
 27
 Energy -3579.00086277 Gradient 0.00013147
 C   1.09586180   0.09765206  -0.58288903
 C   0.61604422   0.56733806  -1.85986496
 C  -0.23436302  -0.22306379  -2.60385829
 C  -0.59932980  -1.49486762  -2.13343847
 C  -0.05804148  -2.04605383  -0.95862122
 C   0.86734352  -1.26920350  -0.22348002
 N  -0.48277251  -3.33545474  -0.62635119
 S  -0.19966001  -4.05292900   0.74569721
 N   0.87149265  -3.48263244   1.75594302
Se   1.94333817  -2.02955797   1.18835344
Si  -0.26571967   1.23623946   0.72822794
 C  -1.90271048   0.32711321   0.76462472
 C   0.67610273   1.24800672   2.35030920
 C  -0.34715329   2.94607875  -0.04471965
 H   1.99537321   0.58643359  -0.17520684
 H   0.93043332   1.55139370  -2.21120059
 H  -0.61361912   0.12440586  -3.56711026
 H  -1.28489056  -2.12602552  -2.70569350
 H  -1.84674294  -0.60677695   1.34355618
 H  -2.63212034   0.99139334   1.26215608
 H  -2.28749536   0.11214661  -0.24395482
 H   0.87912325   0.24372439   2.75078599
 H   0.03337728   1.77480017   3.07969773
 H   1.62084645   1.80901779   2.27249045
 H  -0.95059987   2.96393583  -0.96436977
 H   0.65030473   3.36572401  -0.25013490
 H  -0.83427386   3.60669105   0.69563896
 27
 Energy -3579.000953283 Gradient 0.00010891
 C   1.08791029   0.09658756  -0.58252441
 C   0.60457105   0.56305803  -1.85959519
 C  -0.24671317  -0.23022960  -2.59946332
 C  -0.61087587  -1.50058451  -2.12421378
 C  -0.06608549  -2.04850624  -0.94953231
 C   0.86260958  -1.26987520  -0.22032824
 N  -0.48949915  -3.33673660  -0.61130020
 S  -0.19022480  -4.05580509   0.75649758
 N   0.89187950  -3.48658561   1.75556164
Se   1.95235747  -2.02788383   1.18195971
Si  -0.27258787   1.23863981   0.72376709
 C  -1.93171581   0.36998490   0.71051435
 C   0.62973223   1.20503343   2.36788144
 C  -0.29173525   2.96159059  -0.02439144
 H   1.98761739   0.58751210  -0.17751080
 H   0.91680513   1.54678764  -2.21375510
 H  -0.62838570   0.11432488  -3.56281268
 H  -1.29817511  -2.13330005  -2.69266756
 H  -1.91182240  -0.57559995   1.27247072
 H  -2.65361999   1.04362663   1.20648007
 H  -2.30174151   0.18384313  -0.30909901
 H   0.79424245   0.19152302   2.76235380
 H  -0.01606358   1.74307309   3.08627423
 H   1.59186560   1.73921839   2.32013061
 H  -0.88052547   3.01139616  -0.95234343
 H   0.72095757   3.35352162  -0.20928076
 H  -0.76949555   3.62627176   0.71831527
 27
 Energy -3579.001018429 Gradient 0.00008411
 C   1.07976378   0.09565919  -0.58315416
 C   0.59220969   0.55861229  -1.86010631
 C  -0.25996735  -0.23792727  -2.59540963
 C  -0.62268211  -1.50687069  -2.11499875
 C  -0.07365054  -2.05117418  -0.94067286
 C   0.85843085  -1.27049460  -0.21797610
 N  -0.49465258  -3.33855336  -0.59642213
 S  -0.18113838  -4.05710310   0.76854012
 N   0.91094384  -3.48755749   1.75648951
Se   1.96200170  -2.02554926   1.17466770
Si  -0.27953906   1.23941574   0.71937437
 C  -1.95907241   0.41307859   0.65907576
 C   0.58202540   1.15989375   2.38365672
 C  -0.23799406   2.97394799  -0.00169935
 H   1.97947429   0.58909833  -0.18091699
 H   0.90166811   1.54217402  -2.21721166
 H  -0.64450731   0.10338145  -3.55880530
 H  -1.31169067  -2.14139862  -2.67932810
 H  -1.97235597  -0.54647738   1.19696099
 H  -2.67013346   1.09272950   1.16268644
 H  -2.31938420   0.26286852  -0.36975284
 H   0.70096461   0.13871763   2.77419793
 H  -0.06277291   1.71567926   3.08948012
 H   1.56314895   1.66026486   2.36564370
 H  -0.81265449   3.05553383  -0.93624168
 H   0.78828795   3.33809479  -0.16778273
 H  -0.70544958   3.64163865   0.74473904
 27
 Energy -3579.00106992 Gradient 0.00005538
 C   1.07109825   0.09505516  -0.58520360
 C   0.57812218   0.55475392  -1.86139878
 C  -0.27504177  -0.24530557  -2.59170293
 C  -0.63524768  -1.51320829  -2.10637719
 C  -0.08097897  -2.05402014  -0.93291183
 C   0.85457024  -1.27095910  -0.21724812
 N  -0.49917010  -3.34047764  -0.58217202
 S  -0.17278646  -4.05672259   0.78112842
 N   0.92829829  -3.48553067   1.75812447
Se   1.97183242  -2.02248309   1.16581493
Si  -0.28576775   1.23829673   0.71703539
 C  -1.98368268   0.45520724   0.61194647
 C   0.53638207   1.11169718   2.39834029
 C  -0.18517593   2.98278187   0.02582875
 H   1.97102183   0.59116220  -0.18649080
 H   0.88409097   1.53836079  -2.22143999
 H  -0.66327923   0.09277260  -3.55478813
 H  -1.32621560  -2.14951574  -2.66633090
 H  -2.02782104  -0.52051976   1.11810223
 H  -2.68260224   1.13610032   1.13076172
 H  -2.33655889   0.34800930  -0.42463818
 H   0.59695364   0.08514590   2.78766886
 H  -0.09662068   1.69639705   3.09147385
 H   1.54062839   1.56406576   2.40596468
 H  -0.74414975   3.09598244  -0.91492386
 H   0.85337286   3.31955137  -0.12086845
 H  -0.64336317   3.65217665   0.77632359
 27
 Energy -3579.001100387 Gradient 0.00004097
 C   1.06378610   0.09503156  -0.58735639
 C   0.56575437   0.55223236  -1.86263812
 C  -0.28860166  -0.25070261  -2.58837997
 C  -0.64728188  -1.51737348  -2.09837873
 C  -0.08842028  -2.05529377  -0.92580975
 C   0.85128205  -1.27079270  -0.21713943
 N  -0.50511836  -3.34030542  -0.56842488
 S  -0.16688576  -4.05395743   0.79353401
 N   0.94402189  -3.48218460   1.75909181
Se   1.98201931  -2.02000043   1.15547172
Si  -0.29121002   1.23501579   0.71661120
 C  -2.00547565   0.49577961   0.56715982
 C   0.48991416   1.06019812   2.41319589
 C  -0.13425316   2.98835955   0.05840441
 H   1.96397571   0.59320662  -0.19167781
 H   0.86874503   1.53588890  -2.22514999
 H  -0.68029983   0.08468070  -3.55102623
 H  -1.34057854  -2.15490129  -2.65406258
 H  -2.07944820  -0.49472022   1.03993187
 H  -2.69257873   1.17603738   1.10255757
 H  -2.35021690   0.43243516  -0.47558778
 H   0.49087085   0.03049688   2.79846380
 H  -0.12923483   1.67315678   3.09447594
 H   1.51464221   1.46247258   2.44747940
 H  -0.67370663   3.13217041  -0.88954712
 H   0.91496915   3.30055435  -0.06511667
 H  -0.58815348   3.65684876   0.81220948
 27
 Energy -3579.001121972 Gradient 0.00002194
 C   1.05744884   0.09443576  -0.59135200
 C   0.55185426   0.55067002  -1.86405362
 C  -0.30627310  -0.25358447  -2.58392519
 C  -0.66329235  -1.51914349  -2.08966761
 C  -0.09793773  -2.05554160  -0.91950411
 C   0.84810789  -1.27115646  -0.21918634
 N  -0.51417880  -3.33867742  -0.55535088
 S  -0.16651694  -4.04852379   0.80643573
 N   0.95467817  -3.47704185   1.76037909
Se   1.99159005  -2.02003184   1.14229890
Si  -0.29103737   1.23181800   0.71882231
 C  -2.02044057   0.53678370   0.53405931
 C   0.45680552   1.00949015   2.42503741
 C  -0.08245796   2.99227272   0.09396970
 H   1.95933334   0.59342564  -0.20052827
 H   0.85200692   1.53438795  -2.22890986
 H  -0.70345740   0.08046969  -3.54478923
 H  -1.36063094  -2.15683689  -2.64009353
 H  -2.11928774  -0.47041159   0.96509550
 H  -2.69266055   1.20975157   1.09706069
 H  -2.36381646   0.52539981  -0.51082426
 H   0.39341437  -0.01941757   2.80696359
 H  -0.13703384   1.65552332   3.09822984
 H   1.50192862   1.35284727   2.47728196
 H  -0.60585971   3.16613911  -0.85795605
 H   0.97562130   3.28035004  -0.01119379
 H  -0.52929357   3.65884503   0.85358215
