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EOM-CCSD results for H2

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EnzoMonino 2020-11-16 07:19:22 +01:00
parent d2406e9997
commit 076478f338
10 changed files with 1010 additions and 255 deletions
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101
output/eighth.txt Normal file
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Total Energy, E(EOM-CCSD) = 0.269055137769
Total Energy, E(EOM-CCSD) = 0.213062657953
Total Energy, E(EOM-CCSD) = 0.167726949624
Total Energy, E(EOM-CCSD) = 0.129186648519
Total Energy, E(EOM-CCSD) = 0.950848649515E-01
Total Energy, E(EOM-CCSD) = 0.640909017703E-01
Total Energy, E(EOM-CCSD) = 0.355265925729E-01
Total Energy, E(EOM-CCSD) = 0.908718354861E-02
Total Energy, E(EOM-CCSD) = -0.153493131213E-01
Total Energy, E(EOM-CCSD) = -0.378365440603E-01
Total Energy, E(EOM-CCSD) = -0.584181838535E-01
Total Energy, E(EOM-CCSD) = -0.771515453780E-01
Total Energy, E(EOM-CCSD) = -0.941127233984E-01
Total Energy, E(EOM-CCSD) = -0.109393386857
Total Energy, E(EOM-CCSD) = -0.123094709928
Total Energy, E(EOM-CCSD) = -0.135321279203
Total Energy, E(EOM-CCSD) = -0.146176406933
Total Energy, E(EOM-CCSD) = -0.155759431075
Total Energy, E(EOM-CCSD) = -0.164164962293
Total Energy, E(EOM-CCSD) = -0.171483579358
Total Energy, E(EOM-CCSD) = -0.177803248004
Total Energy, E(EOM-CCSD) = -0.183210654937
Total Energy, E(EOM-CCSD) = -0.187792120363
Total Energy, E(EOM-CCSD) = -0.191633605415
Total Energy, E(EOM-CCSD) = -0.194820045689
Total Energy, E(EOM-CCSD) = -0.197434131321
Total Energy, E(EOM-CCSD) = -0.199554842413
Total Energy, E(EOM-CCSD) = -0.202092415063
Total Energy, E(EOM-CCSD) = -0.204206367130
Total Energy, E(EOM-CCSD) = -0.205460771989
Total Energy, E(EOM-CCSD) = -0.205891029659
Total Energy, E(EOM-CCSD) = -0.205570995703
Total Energy, E(EOM-CCSD) = -0.205574082793
Total Energy, E(EOM-CCSD) = -0.205342774941
Total Energy, E(EOM-CCSD) = -0.203610325839
Total Energy, E(EOM-CCSD) = -0.202145620926
Total Energy, E(EOM-CCSD) = -0.200928087529
Total Energy, E(EOM-CCSD) = -0.199934374331
Total Energy, E(EOM-CCSD) = -0.199139732550
Total Energy, E(EOM-CCSD) = -0.202686994489
Total Energy, E(EOM-CCSD) = -0.206418618338
Total Energy, E(EOM-CCSD) = -0.206346691491
Total Energy, E(EOM-CCSD) = -0.206256702254
Total Energy, E(EOM-CCSD) = -0.206152003941
Total Energy, E(EOM-CCSD) = -0.206035428449
Total Energy, E(EOM-CCSD) = -0.205909711906
Total Energy, E(EOM-CCSD) = -0.205776921489
Total Energy, E(EOM-CCSD) = -0.205639083362
Total Energy, E(EOM-CCSD) = -0.205497959809
Total Energy, E(EOM-CCSD) = -0.205355101618
Total Energy, E(EOM-CCSD) = -0.205211872709
Total Energy, E(EOM-CCSD) = -0.205069444940
Total Energy, E(EOM-CCSD) = -0.204928807699
Total Energy, E(EOM-CCSD) = -0.204790789876
Total Energy, E(EOM-CCSD) = -0.204656060980
Total Energy, E(EOM-CCSD) = -0.204525148907
Total Energy, E(EOM-CCSD) = -0.204398447998
Total Energy, E(EOM-CCSD) = -0.204276208579
Total Energy, E(EOM-CCSD) = -0.204158642039
Total Energy, E(EOM-CCSD) = -0.204045907041
Total Energy, E(EOM-CCSD) = -0.203937911724
Total Energy, E(EOM-CCSD) = -0.203834668385
Total Energy, E(EOM-CCSD) = -0.203736100869
Total Energy, E(EOM-CCSD) = -0.203642068643
Total Energy, E(EOM-CCSD) = -0.203552448973
Total Energy, E(EOM-CCSD) = -0.203467075791
Total Energy, E(EOM-CCSD) = -0.203385775328
Total Energy, E(EOM-CCSD) = -0.203308371481
Total Energy, E(EOM-CCSD) = -0.203234654663
Total Energy, E(EOM-CCSD) = -0.203164469390
Total Energy, E(EOM-CCSD) = -0.203097627218
Total Energy, E(EOM-CCSD) = -0.202730700901
Total Energy, E(EOM-CCSD) = -0.202090406483
Total Energy, E(EOM-CCSD) = -0.201547224595
Total Energy, E(EOM-CCSD) = -0.201092444327
Total Energy, E(EOM-CCSD) = -0.200716809411
Total Energy, E(EOM-CCSD) = -0.200411080068
Total Energy, E(EOM-CCSD) = -0.200166255552
Total Energy, E(EOM-CCSD) = -0.200049272864
Total Energy, E(EOM-CCSD) = -0.200092641460
Total Energy, E(EOM-CCSD) = -0.200134049783
Total Energy, E(EOM-CCSD) = -0.200173722434
Total Energy, E(EOM-CCSD) = -0.200211621160
Total Energy, E(EOM-CCSD) = -0.200248026278
Total Energy, E(EOM-CCSD) = -0.200282836539
Total Energy, E(EOM-CCSD) = -0.200316200965
Total Energy, E(EOM-CCSD) = -0.200348188908
Total Energy, E(EOM-CCSD) = -0.200378866914
Total Energy, E(EOM-CCSD) = -0.200408308486
Total Energy, E(EOM-CCSD) = -0.200436589967
Total Energy, E(EOM-CCSD) = -0.200463921291
Total Energy, E(EOM-CCSD) = -0.200489865781
Total Energy, E(EOM-CCSD) = -0.200514906201
Total Energy, E(EOM-CCSD) = -0.200539034952
Total Energy, E(EOM-CCSD) = -0.200562222787
Total Energy, E(EOM-CCSD) = -0.200584543634
Total Energy, E(EOM-CCSD) = -0.200606052872
Total Energy, E(EOM-CCSD) = -0.200626754563
Total Energy, E(EOM-CCSD) = -0.200646692971
Total Energy, E(EOM-CCSD) = -0.200665927707
Total Energy, E(EOM-CCSD) = -0.200684446824

152
output/fifth.txt
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@ -1,51 +1,101 @@
-0.745199127033E-01
-0.170952514845
-0.235773659339
-0.260596451832
-0.272552488132
-0.276433293052
-0.275195052710
-0.270777284637
-0.264461466374
-0.257046814763
-0.249017153546
-0.240721387243
-0.232499237047
-0.229261675919
-0.225321297796
-0.219040081878
-0.210297527219
-0.204066411685
-0.208801613347
-0.214436928559
-0.219319747511
-0.223241155414
-0.226164432309
-0.231156884408
-0.234267895476
-0.235623382785
-0.235438934835
-0.233973524132
-0.231524489963
-0.228409362629
-0.224940193199
-0.221398058316
-0.218012182938
-0.214947709898
-0.203220364798
-0.203084649498
-0.208350819748
-0.206984353187
-0.205943972220
-0.205163013768
-0.204580426783
-0.204144974056
-0.203816222753
-0.203563662334
-0.203365047938
-0.203204642563
-0.203071365001
-0.202957726845
-0.202858618882
-0.202770489119
-0.202690993387
Total Energy, E(EOM-CCSD) = -0.626275924030E-01
Total Energy, E(EOM-CCSD) = -0.117371509610
Total Energy, E(EOM-CCSD) = -0.162731921055
Total Energy, E(EOM-CCSD) = -0.201580073747
Total Energy, E(EOM-CCSD) = -0.232307034468
Total Energy, E(EOM-CCSD) = -0.247672360519
Total Energy, E(EOM-CCSD) = -0.258795267393
Total Energy, E(EOM-CCSD) = -0.266599046244
Total Energy, E(EOM-CCSD) = -0.271781133394
Total Energy, E(EOM-CCSD) = -0.274878930166
Total Energy, E(EOM-CCSD) = -0.276314650030
Total Energy, E(EOM-CCSD) = -0.276426190039
Total Energy, E(EOM-CCSD) = -0.275488085820
Total Energy, E(EOM-CCSD) = -0.273725213405
Total Energy, E(EOM-CCSD) = -0.271321372011
Total Energy, E(EOM-CCSD) = -0.268424815031
Total Energy, E(EOM-CCSD) = -0.265152626196
Total Energy, E(EOM-CCSD) = -0.261595327503
Total Energy, E(EOM-CCSD) = -0.257822316694
Total Energy, E(EOM-CCSD) = -0.253887938601
Total Energy, E(EOM-CCSD) = -0.249837492081
Total Energy, E(EOM-CCSD) = -0.245712313328
Total Energy, E(EOM-CCSD) = -0.241553478430
Total Energy, E(EOM-CCSD) = -0.237403736978
Total Energy, E(EOM-CCSD) = -0.233307905812
Total Energy, E(EOM-CCSD) = -0.230533229187
Total Energy, E(EOM-CCSD) = -0.229530809051
Total Energy, E(EOM-CCSD) = -0.227958788651
Total Energy, E(EOM-CCSD) = -0.225818474834
Total Energy, E(EOM-CCSD) = -0.223097621261
Total Energy, E(EOM-CCSD) = -0.219777643448
Total Energy, E(EOM-CCSD) = -0.215841436349
Total Energy, E(EOM-CCSD) = -0.211282982762
Total Energy, E(EOM-CCSD) = -0.206118637802
Total Energy, E(EOM-CCSD) = -0.206162350649
Total Energy, E(EOM-CCSD) = -0.206327545846
Total Energy, E(EOM-CCSD) = -0.208229035571
Total Energy, E(EOM-CCSD) = -0.211107108837
Total Energy, E(EOM-CCSD) = -0.213899657460
Total Energy, E(EOM-CCSD) = -0.216500701767
Total Energy, E(EOM-CCSD) = -0.218873771689
Total Energy, E(EOM-CCSD) = -0.221006338358
Total Energy, E(EOM-CCSD) = -0.222893481963
Total Energy, E(EOM-CCSD) = -0.224531860632
Total Energy, E(EOM-CCSD) = -0.225917793083
Total Energy, E(EOM-CCSD) = -0.228371059611
Total Energy, E(EOM-CCSD) = -0.230742028395
Total Energy, E(EOM-CCSD) = -0.232624105772
Total Energy, E(EOM-CCSD) = -0.234038954920
Total Energy, E(EOM-CCSD) = -0.235009578535
Total Energy, E(EOM-CCSD) = -0.235561031324
Total Energy, E(EOM-CCSD) = -0.235720921845
Total Energy, E(EOM-CCSD) = -0.235519687296
Total Energy, E(EOM-CCSD) = -0.234990600027
Total Energy, E(EOM-CCSD) = -0.234169514822
Total Energy, E(EOM-CCSD) = -0.233094406826
Total Energy, E(EOM-CCSD) = -0.231804704622
Total Energy, E(EOM-CCSD) = -0.230340486707
Total Energy, E(EOM-CCSD) = -0.228741734057
Total Energy, E(EOM-CCSD) = -0.227047461748
Total Energy, E(EOM-CCSD) = -0.225294638876
Total Energy, E(EOM-CCSD) = -0.223517871265
Total Energy, E(EOM-CCSD) = -0.221748516603
Total Energy, E(EOM-CCSD) = -0.220014213747
Total Energy, E(EOM-CCSD) = -0.218338593993
Total Energy, E(EOM-CCSD) = -0.216740989345
Total Energy, E(EOM-CCSD) = -0.215236440667
Total Energy, E(EOM-CCSD) = -0.213835730077
Total Energy, E(EOM-CCSD) = -0.212545603580
Total Energy, E(EOM-CCSD) = -0.211369187267
Total Energy, E(EOM-CCSD) = -0.210306324462
Total Energy, E(EOM-CCSD) = -0.209354229962
Total Energy, E(EOM-CCSD) = -0.208507941205
Total Energy, E(EOM-CCSD) = -0.207760807175
Total Energy, E(EOM-CCSD) = -0.207105213139
Total Energy, E(EOM-CCSD) = -0.206532858122
Total Energy, E(EOM-CCSD) = -0.206035270693
Total Energy, E(EOM-CCSD) = -0.205604084681
Total Energy, E(EOM-CCSD) = -0.205231241708
Total Energy, E(EOM-CCSD) = -0.204909295336
Total Energy, E(EOM-CCSD) = -0.204631267802
Total Energy, E(EOM-CCSD) = -0.204391074657
Total Energy, E(EOM-CCSD) = -0.204183064435
Total Energy, E(EOM-CCSD) = -0.204002582703
Total Energy, E(EOM-CCSD) = -0.203845235603
Total Energy, E(EOM-CCSD) = -0.203707469572
Total Energy, E(EOM-CCSD) = -0.203586186053
Total Energy, E(EOM-CCSD) = -0.203478758700
Total Energy, E(EOM-CCSD) = -0.203382985049
Total Energy, E(EOM-CCSD) = -0.203297026630
Total Energy, E(EOM-CCSD) = -0.203219489564
Total Energy, E(EOM-CCSD) = -0.203148597749
Total Energy, E(EOM-CCSD) = -0.203083718052
Total Energy, E(EOM-CCSD) = -0.203023915253
Total Energy, E(EOM-CCSD) = -0.202968388917
Total Energy, E(EOM-CCSD) = -0.202916557239
Total Energy, E(EOM-CCSD) = -0.202867975231
Total Energy, E(EOM-CCSD) = -0.202822187376
Total Energy, E(EOM-CCSD) = -0.202778864694
Total Energy, E(EOM-CCSD) = -0.202737761475
Total Energy, E(EOM-CCSD) = -0.202698598522

152
output/first.txt
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@ -1,51 +1,101 @@
-0.526521065505
-0.614275637194
-0.665578400340
-0.696462674332
-0.715293171535
-0.726737942108
-0.733516172900
-0.737235397854
-0.738859825565
-0.738979881293
-0.737970026354
-0.736079652373
-0.733481224723
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-0.722534833066
-0.718121690427
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-0.708646553969
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-0.698783595027
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-0.683989403380
-0.679136224786
-0.674344237402
-0.669626426232
-0.664995551196
-0.660463829107
-0.656042816600
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-0.647571059039
-0.643535828208
-0.639642082794
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-0.632292175442
-0.628839091053
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-0.616481371895
-0.613740228992
-0.611126520940
-0.608634505843
-0.606257904147
-0.603990171751
-0.601824519391
-0.599754387012
-0.597773416795
-0.595875338495
-0.594054499947
Total Energy, E(EOM-CCSD) = -0.514698611090
Total Energy, E(EOM-CCSD) = -0.567560048368
Total Energy, E(EOM-CCSD) = -0.607507290961
Total Energy, E(EOM-CCSD) = -0.638029740838
Total Energy, E(EOM-CCSD) = -0.661552613226
Total Energy, E(EOM-CCSD) = -0.679799668925
Total Energy, E(EOM-CCSD) = -0.694017448726
Total Energy, E(EOM-CCSD) = -0.705122414534
Total Energy, E(EOM-CCSD) = -0.713800547051
Total Energy, E(EOM-CCSD) = -0.720572804978
Total Energy, E(EOM-CCSD) = -0.725837623714
Total Energy, E(EOM-CCSD) = -0.729900538848
Total Energy, E(EOM-CCSD) = -0.732996356586
Total Energy, E(EOM-CCSD) = -0.735306148364
Total Energy, E(EOM-CCSD) = -0.736970103038
Total Energy, E(EOM-CCSD) = -0.738097238700
Total Energy, E(EOM-CCSD) = -0.738772778813
Total Energy, E(EOM-CCSD) = -0.739063818699
Total Energy, E(EOM-CCSD) = -0.739023707508
Total Energy, E(EOM-CCSD) = -0.738695407968
Total Energy, E(EOM-CCSD) = -0.738114013873
Total Energy, E(EOM-CCSD) = -0.737308479065
Total Energy, E(EOM-CCSD) = -0.736302934710
Total Energy, E(EOM-CCSD) = -0.735117525008
Total Energy, E(EOM-CCSD) = -0.733769154640
Total Energy, E(EOM-CCSD) = -0.732272166396
Total Energy, E(EOM-CCSD) = -0.730639002903
Total Energy, E(EOM-CCSD) = -0.728880833858
Total Energy, E(EOM-CCSD) = -0.727008098312
Total Energy, E(EOM-CCSD) = -0.725030943885
Total Energy, E(EOM-CCSD) = -0.722959520706
Total Energy, E(EOM-CCSD) = -0.720804142249
Total Energy, E(EOM-CCSD) = -0.718575309289
Total Energy, E(EOM-CCSD) = -0.716283602090
Total Energy, E(EOM-CCSD) = -0.713939478352
Total Energy, E(EOM-CCSD) = -0.711553005376
Total Energy, E(EOM-CCSD) = -0.709133582126
Total Energy, E(EOM-CCSD) = -0.706689688206
Total Energy, E(EOM-CCSD) = -0.704228719049
Total Energy, E(EOM-CCSD) = -0.701756915357
Total Energy, E(EOM-CCSD) = -0.699279402634
Total Energy, E(EOM-CCSD) = -0.696800304998
Total Energy, E(EOM-CCSD) = -0.694322944552
Total Energy, E(EOM-CCSD) = -0.691849932310
Total Energy, E(EOM-CCSD) = -0.689383380457
Total Energy, E(EOM-CCSD) = -0.686925431363
Total Energy, E(EOM-CCSD) = -0.684477603656
Total Energy, E(EOM-CCSD) = -0.682041579626
Total Energy, E(EOM-CCSD) = -0.679618958990
Total Energy, E(EOM-CCSD) = -0.677211332510
Total Energy, E(EOM-CCSD) = -0.674820308245
Total Energy, E(EOM-CCSD) = -0.672447497575
Total Energy, E(EOM-CCSD) = -0.670094507679
Total Energy, E(EOM-CCSD) = -0.667762940854
Total Energy, E(EOM-CCSD) = -0.665454365545
Total Energy, E(EOM-CCSD) = -0.663170315904
Total Energy, E(EOM-CCSD) = -0.660912254990
Total Energy, E(EOM-CCSD) = -0.658681557879
Total Energy, E(EOM-CCSD) = -0.656479595914
Total Energy, E(EOM-CCSD) = -0.654307635229
Total Energy, E(EOM-CCSD) = -0.652166711155
Total Energy, E(EOM-CCSD) = -0.650057912492
Total Energy, E(EOM-CCSD) = -0.647982181802
Total Energy, E(EOM-CCSD) = -0.645940326434
Total Energy, E(EOM-CCSD) = -0.643933105778
Total Energy, E(EOM-CCSD) = -0.641961148301
Total Energy, E(EOM-CCSD) = -0.640024987608
Total Energy, E(EOM-CCSD) = -0.638125067009
Total Energy, E(EOM-CCSD) = -0.636261700695
Total Energy, E(EOM-CCSD) = -0.634435171484
Total Energy, E(EOM-CCSD) = -0.632645631068
Total Energy, E(EOM-CCSD) = -0.630893154299
Total Energy, E(EOM-CCSD) = -0.629177725567
Total Energy, E(EOM-CCSD) = -0.627499269867
Total Energy, E(EOM-CCSD) = -0.625857646852
Total Energy, E(EOM-CCSD) = -0.624252555963
Total Energy, E(EOM-CCSD) = -0.622683714318
Total Energy, E(EOM-CCSD) = -0.621150742605
Total Energy, E(EOM-CCSD) = -0.619653140235
Total Energy, E(EOM-CCSD) = -0.618190484518
Total Energy, E(EOM-CCSD) = -0.616762651811
Total Energy, E(EOM-CCSD) = -0.615369256608
Total Energy, E(EOM-CCSD) = -0.614008430406
Total Energy, E(EOM-CCSD) = -0.612679757720
Total Energy, E(EOM-CCSD) = -0.611382315554
Total Energy, E(EOM-CCSD) = -0.610115457783
Total Energy, E(EOM-CCSD) = -0.608878418041
Total Energy, E(EOM-CCSD) = -0.607670382700
Total Energy, E(EOM-CCSD) = -0.606490565003
Total Energy, E(EOM-CCSD) = -0.605338142116
Total Energy, E(EOM-CCSD) = -0.604212586325
Total Energy, E(EOM-CCSD) = -0.603112105478
Total Energy, E(EOM-CCSD) = -0.602036695660
Total Energy, E(EOM-CCSD) = -0.600985416190
Total Energy, E(EOM-CCSD) = -0.599957318171
Total Energy, E(EOM-CCSD) = -0.598951656428
Total Energy, E(EOM-CCSD) = -0.597967665903
Total Energy, E(EOM-CCSD) = -0.597004547244
Total Energy, E(EOM-CCSD) = -0.596061551593
Total Energy, E(EOM-CCSD) = -0.595138044216
Total Energy, E(EOM-CCSD) = -0.594233255333

152
output/fourth.txt
View File

@ -1,51 +1,101 @@
-0.106286518058
-0.189679970778
-0.235773659347
-0.260596451840
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-0.463481730133
-0.462307920017
-0.461910000140
-0.462257987209
-0.463227344436
-0.464649980978
-0.466359836279
-0.468218142439
-0.470121852148
-0.472000373774
-0.473629667361
-0.475106485532
-0.476575627612
-0.477994889617
-0.479332500615
-0.480566198813
-0.481681865106
-0.482672790266
-0.483538315087
-0.484282589466
-0.484913245988
-0.485440314778
-0.485875111822
-0.486229384147
-0.486514732572
-0.486742008400
-0.486921152169
-0.487061014776
-0.487169101243
-0.487251896737
-0.487314821111
-0.487362145911
-0.487397473601
Total Energy, E(EOM-CCSD) = -0.948517523338E-01
Total Energy, E(EOM-CCSD) = -0.145685020446
Total Energy, E(EOM-CCSD) = -0.183386203401
Total Energy, E(EOM-CCSD) = -0.211451886977
Total Energy, E(EOM-CCSD) = -0.232307034478
Total Energy, E(EOM-CCSD) = -0.247672360519
Total Energy, E(EOM-CCSD) = -0.258795267398
Total Energy, E(EOM-CCSD) = -0.266599046251
Total Energy, E(EOM-CCSD) = -0.285815632774
Total Energy, E(EOM-CCSD) = -0.327998125222
Total Energy, E(EOM-CCSD) = -0.366170368748
Total Energy, E(EOM-CCSD) = -0.391324672008
Total Energy, E(EOM-CCSD) = -0.404367693462
Total Energy, E(EOM-CCSD) = -0.415877355307
Total Energy, E(EOM-CCSD) = -0.426028830602
Total Energy, E(EOM-CCSD) = -0.434963620477
Total Energy, E(EOM-CCSD) = -0.442799896427
Total Energy, E(EOM-CCSD) = -0.449639413655
Total Energy, E(EOM-CCSD) = -0.455572055664
Total Energy, E(EOM-CCSD) = -0.460679112669
Total Energy, E(EOM-CCSD) = -0.465035834515
Total Energy, E(EOM-CCSD) = -0.468713130049
Total Energy, E(EOM-CCSD) = -0.471778283803
Total Energy, E(EOM-CCSD) = -0.474294414815
Total Energy, E(EOM-CCSD) = -0.476319210760
Total Energy, E(EOM-CCSD) = -0.477903531031
Total Energy, E(EOM-CCSD) = -0.479002481342
Total Energy, E(EOM-CCSD) = -0.476664711685
Total Energy, E(EOM-CCSD) = -0.474578992512
Total Energy, E(EOM-CCSD) = -0.472707512707
Total Energy, E(EOM-CCSD) = -0.471013413000
Total Energy, E(EOM-CCSD) = -0.469466467149
Total Energy, E(EOM-CCSD) = -0.468046832758
Total Energy, E(EOM-CCSD) = -0.466746674428
Total Energy, E(EOM-CCSD) = -0.465569556038
Total Energy, E(EOM-CCSD) = -0.464527961324
Total Energy, E(EOM-CCSD) = -0.463639402998
Total Energy, E(EOM-CCSD) = -0.462922075711
Total Energy, E(EOM-CCSD) = -0.462390915386
Total Energy, E(EOM-CCSD) = -0.462054734032
Total Energy, E(EOM-CCSD) = -0.461914838786
Total Energy, E(EOM-CCSD) = -0.461965017769
Total Energy, E(EOM-CCSD) = -0.462192629995
Total Energy, E(EOM-CCSD) = -0.462580160831
Total Energy, E(EOM-CCSD) = -0.463107057910
Total Energy, E(EOM-CCSD) = -0.463751705875
Total Energy, E(EOM-CCSD) = -0.464492217907
Total Energy, E(EOM-CCSD) = -0.465307976933
Total Energy, E(EOM-CCSD) = -0.466180110339
Total Energy, E(EOM-CCSD) = -0.467091875147
Total Energy, E(EOM-CCSD) = -0.468028833635
Total Energy, E(EOM-CCSD) = -0.468978795503
Total Energy, E(EOM-CCSD) = -0.469931675921
Total Energy, E(EOM-CCSD) = -0.470879295729
Total Energy, E(EOM-CCSD) = -0.471815094855
Total Energy, E(EOM-CCSD) = -0.472733893974
Total Energy, E(EOM-CCSD) = -0.473483592292
Total Energy, E(EOM-CCSD) = -0.474218131243
Total Energy, E(EOM-CCSD) = -0.474958301269
Total Energy, E(EOM-CCSD) = -0.475697664128
Total Energy, E(EOM-CCSD) = -0.476430335018
Total Energy, E(EOM-CCSD) = -0.477151317573
Total Energy, E(EOM-CCSD) = -0.477856207821
Total Energy, E(EOM-CCSD) = -0.478541212685
Total Energy, E(EOM-CCSD) = -0.479203171042
Total Energy, E(EOM-CCSD) = -0.479839457218
Total Energy, E(EOM-CCSD) = -0.480447985401
Total Energy, E(EOM-CCSD) = -0.481027169464
Total Energy, E(EOM-CCSD) = -0.481575852311
Total Energy, E(EOM-CCSD) = -0.482093361689
Total Energy, E(EOM-CCSD) = -0.482579371202
Total Energy, E(EOM-CCSD) = -0.483033910544
Total Energy, E(EOM-CCSD) = -0.483457312500
Total Energy, E(EOM-CCSD) = -0.483850198952
Total Energy, E(EOM-CCSD) = -0.484213419865
Total Energy, E(EOM-CCSD) = -0.484547964072
Total Energy, E(EOM-CCSD) = -0.484855025677
Total Energy, E(EOM-CCSD) = -0.485135904682
Total Energy, E(EOM-CCSD) = -0.485391967044
Total Energy, E(EOM-CCSD) = -0.485624676944
Total Energy, E(EOM-CCSD) = -0.485835427926
Total Energy, E(EOM-CCSD) = -0.486025821160
Total Energy, E(EOM-CCSD) = -0.486197193996
Total Energy, E(EOM-CCSD) = -0.486351175818
Total Energy, E(EOM-CCSD) = -0.486488983324
Total Energy, E(EOM-CCSD) = -0.486612035496
Total Energy, E(EOM-CCSD) = -0.486721613928
Total Energy, E(EOM-CCSD) = -0.486818927117
Total Energy, E(EOM-CCSD) = -0.486905156234
Total Energy, E(EOM-CCSD) = -0.486981380201
Total Energy, E(EOM-CCSD) = -0.487048750050
Total Energy, E(EOM-CCSD) = -0.487107708889
Total Energy, E(EOM-CCSD) = -0.487159540797
Total Energy, E(EOM-CCSD) = -0.487204957460
Total Energy, E(EOM-CCSD) = -0.487244614688
Total Energy, E(EOM-CCSD) = -0.487279193676
Total Energy, E(EOM-CCSD) = -0.487309284860
Total Energy, E(EOM-CCSD) = -0.487335384847
Total Energy, E(EOM-CCSD) = -0.487357994488
Total Energy, E(EOM-CCSD) = -0.487377544744
Total Energy, E(EOM-CCSD) = -0.487394388064

101
output/ninth.txt Normal file
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@ -0,0 +1,101 @@
Total Energy, E(EOM-CCSD) = 0.378332764533
Total Energy, E(EOM-CCSD) = 0.301683954920
Total Energy, E(EOM-CCSD) = 0.243098478696
Total Energy, E(EOM-CCSD) = 0.172976639982
Total Energy, E(EOM-CCSD) = 0.112837058730
Total Energy, E(EOM-CCSD) = 0.640909018001E-01
Total Energy, E(EOM-CCSD) = 0.355265925729E-01
Total Energy, E(EOM-CCSD) = 0.908718355262E-02
Total Energy, E(EOM-CCSD) = -0.153493131213E-01
Total Energy, E(EOM-CCSD) = -0.378365440603E-01
Total Energy, E(EOM-CCSD) = -0.584181838388E-01
Total Energy, E(EOM-CCSD) = -0.771515453636E-01
Total Energy, E(EOM-CCSD) = -0.941127233984E-01
Total Energy, E(EOM-CCSD) = -0.109393386842
Total Energy, E(EOM-CCSD) = -0.123094709928
Total Energy, E(EOM-CCSD) = -0.135321279193
Total Energy, E(EOM-CCSD) = -0.146176406925
Total Energy, E(EOM-CCSD) = -0.155759431054
Total Energy, E(EOM-CCSD) = -0.164164962293
Total Energy, E(EOM-CCSD) = -0.171483579334
Total Energy, E(EOM-CCSD) = -0.177803247948
Total Energy, E(EOM-CCSD) = -0.183210654912
Total Energy, E(EOM-CCSD) = -0.187792120363
Total Energy, E(EOM-CCSD) = -0.191633605395
Total Energy, E(EOM-CCSD) = -0.194820045660
Total Energy, E(EOM-CCSD) = -0.197434131299
Total Energy, E(EOM-CCSD) = -0.199554842375
Total Energy, E(EOM-CCSD) = -0.201256014044
Total Energy, E(EOM-CCSD) = -0.202605135862
Total Energy, E(EOM-CCSD) = -0.203662529450
Total Energy, E(EOM-CCSD) = -0.204480931009
Total Energy, E(EOM-CCSD) = -0.205105486431
Total Energy, E(EOM-CCSD) = -0.205574082753
Total Energy, E(EOM-CCSD) = -0.205342774934
Total Energy, E(EOM-CCSD) = -0.203610325821
Total Energy, E(EOM-CCSD) = -0.202145620916
Total Energy, E(EOM-CCSD) = -0.200928087517
Total Energy, E(EOM-CCSD) = -0.199934374331
Total Energy, E(EOM-CCSD) = -0.199139732528
Total Energy, E(EOM-CCSD) = -0.198519195566
Total Energy, E(EOM-CCSD) = -0.198048521233
Total Energy, E(EOM-CCSD) = -0.197704883714
Total Energy, E(EOM-CCSD) = -0.197467359721
Total Energy, E(EOM-CCSD) = -0.197317114870
Total Energy, E(EOM-CCSD) = -0.197237525470
Total Energy, E(EOM-CCSD) = -0.197214460849
Total Energy, E(EOM-CCSD) = -0.197235551539
Total Energy, E(EOM-CCSD) = -0.197290583941
Total Energy, E(EOM-CCSD) = -0.197371061786
Total Energy, E(EOM-CCSD) = -0.197470030178
Total Energy, E(EOM-CCSD) = -0.197581879617
Total Energy, E(EOM-CCSD) = -0.197702133396
Total Energy, E(EOM-CCSD) = -0.197827265759
Total Energy, E(EOM-CCSD) = -0.197954550250
Total Energy, E(EOM-CCSD) = -0.198081905615
Total Energy, E(EOM-CCSD) = -0.198207778095
Total Energy, E(EOM-CCSD) = -0.198331029522
Total Energy, E(EOM-CCSD) = -0.198450825928
Total Energy, E(EOM-CCSD) = -0.198566653932
Total Energy, E(EOM-CCSD) = -0.198678235049
Total Energy, E(EOM-CCSD) = -0.198785264467
Total Energy, E(EOM-CCSD) = -0.198887715931
Total Energy, E(EOM-CCSD) = -0.198985606532
Total Energy, E(EOM-CCSD) = -0.199078986880
Total Energy, E(EOM-CCSD) = -0.199167995735
Total Energy, E(EOM-CCSD) = -0.199252777099
Total Energy, E(EOM-CCSD) = -0.199333498573
Total Energy, E(EOM-CCSD) = -0.199410343264
Total Energy, E(EOM-CCSD) = -0.199483468778
Total Energy, E(EOM-CCSD) = -0.199553086523
Total Energy, E(EOM-CCSD) = -0.199619369279
Total Energy, E(EOM-CCSD) = -0.199682491702
Total Energy, E(EOM-CCSD) = -0.199742618298
Total Energy, E(EOM-CCSD) = -0.199799923961
Total Energy, E(EOM-CCSD) = -0.199854577561
Total Energy, E(EOM-CCSD) = -0.199906696880
Total Energy, E(EOM-CCSD) = -0.199956434195
Total Energy, E(EOM-CCSD) = -0.200003929419
Total Energy, E(EOM-CCSD) = -0.200049272864
Total Energy, E(EOM-CCSD) = -0.200092641441
Total Energy, E(EOM-CCSD) = -0.200134049689
Total Energy, E(EOM-CCSD) = -0.200173722402
Total Energy, E(EOM-CCSD) = -0.200211621151
Total Energy, E(EOM-CCSD) = -0.200248026252
Total Energy, E(EOM-CCSD) = -0.200282836539
Total Energy, E(EOM-CCSD) = -0.200316200961
Total Energy, E(EOM-CCSD) = -0.200348188804
Total Energy, E(EOM-CCSD) = -0.200378866873
Total Energy, E(EOM-CCSD) = -0.200408308410
Total Energy, E(EOM-CCSD) = -0.200436589865
Total Energy, E(EOM-CCSD) = -0.200463921213
Total Energy, E(EOM-CCSD) = -0.200489865729
Total Energy, E(EOM-CCSD) = -0.200514906201
Total Energy, E(EOM-CCSD) = -0.200539034952
Total Energy, E(EOM-CCSD) = -0.200562222774
Total Energy, E(EOM-CCSD) = -0.200584543621
Total Energy, E(EOM-CCSD) = -0.200606052872
Total Energy, E(EOM-CCSD) = -0.200626754563
Total Energy, E(EOM-CCSD) = -0.200646692940
Total Energy, E(EOM-CCSD) = -0.200665927656
Total Energy, E(EOM-CCSD) = -0.200684446797

152
output/second.txt
View File

@ -1,51 +1,101 @@
-0.436542294812
-0.507862267990
-0.542525062129
-0.556975239125
-0.559867550856
-0.556434729717
-0.550695843371
-0.548119421229
-0.561464331698
-0.588921292200
-0.615498846111
-0.637624014550
-0.655147844239
-0.668516353816
-0.678283197914
-0.684999348853
-0.689181062136
-0.691297488425
-0.691764019510
-0.690938314665
-0.689119443167
-0.686550377722
-0.683424524580
-0.679893978684
-0.676078078848
-0.672070283655
-0.667944779174
-0.663760459900
-0.659564370770
-0.655394600597
-0.651281029979
-0.647247673321
-0.643313316709
-0.639492427998
-0.635795646076
-0.632230641900
-0.628802385710
-0.625513525504
-0.622364721033
-0.619354893114
-0.616480506309
-0.613737375121
-0.611122826185
-0.608630659218
-0.606254285325
-0.603986973067
-0.601821806268
-0.599752150537
-0.597771601188
-0.595873895542
-0.594053381071
Total Energy, E(EOM-CCSD) = -0.426326989764
Total Energy, E(EOM-CCSD) = -0.471072110376
Total Energy, E(EOM-CCSD) = -0.502756275452
Total Energy, E(EOM-CCSD) = -0.524954973229
Total Energy, E(EOM-CCSD) = -0.540158573241
Total Energy, E(EOM-CCSD) = -0.550133292788
Total Energy, E(EOM-CCSD) = -0.556156753833
Total Energy, E(EOM-CCSD) = -0.559178944918
Total Energy, E(EOM-CCSD) = -0.559934277009
Total Energy, E(EOM-CCSD) = -0.559019171802
Total Energy, E(EOM-CCSD) = -0.556946357496
Total Energy, E(EOM-CCSD) = -0.554190790757
Total Energy, E(EOM-CCSD) = -0.551252789798
Total Energy, E(EOM-CCSD) = -0.548791045484
Total Energy, E(EOM-CCSD) = -0.547934527953
Total Energy, E(EOM-CCSD) = -0.550737831018
Total Energy, E(EOM-CCSD) = -0.559160135840
Total Energy, E(EOM-CCSD) = -0.571912273847
Total Energy, E(EOM-CCSD) = -0.586085931239
Total Energy, E(EOM-CCSD) = -0.600009024019
Total Energy, E(EOM-CCSD) = -0.613027333909
Total Energy, E(EOM-CCSD) = -0.624916779220
Total Energy, E(EOM-CCSD) = -0.635623707357
Total Energy, E(EOM-CCSD) = -0.645165604121
Total Energy, E(EOM-CCSD) = -0.653591271569
Total Energy, E(EOM-CCSD) = -0.660963482831
Total Energy, E(EOM-CCSD) = -0.667350878103
Total Energy, E(EOM-CCSD) = -0.672823894055
Total Energy, E(EOM-CCSD) = -0.677452675215
Total Energy, E(EOM-CCSD) = -0.681305875315
Total Energy, E(EOM-CCSD) = -0.684449949098
Total Energy, E(EOM-CCSD) = -0.686948728801
Total Energy, E(EOM-CCSD) = -0.688863124756
Total Energy, E(EOM-CCSD) = -0.690250888908
Total Energy, E(EOM-CCSD) = -0.691166430734
Total Energy, E(EOM-CCSD) = -0.691660665738
Total Energy, E(EOM-CCSD) = -0.691780893118
Total Energy, E(EOM-CCSD) = -0.691570725977
Total Energy, E(EOM-CCSD) = -0.691070067324
Total Energy, E(EOM-CCSD) = -0.690315157269
Total Energy, E(EOM-CCSD) = -0.689338683910
Total Energy, E(EOM-CCSD) = -0.688169960129
Total Energy, E(EOM-CCSD) = -0.686835174140
Total Energy, E(EOM-CCSD) = -0.685357496683
Total Energy, E(EOM-CCSD) = -0.683757398571
Total Energy, E(EOM-CCSD) = -0.682053501216
Total Energy, E(EOM-CCSD) = -0.680261616355
Total Energy, E(EOM-CCSD) = -0.678396104456
Total Energy, E(EOM-CCSD) = -0.676469629008
Total Energy, E(EOM-CCSD) = -0.674493413649
Total Energy, E(EOM-CCSD) = -0.672477447297
Total Energy, E(EOM-CCSD) = -0.670430619778
Total Energy, E(EOM-CCSD) = -0.668360851363
Total Energy, E(EOM-CCSD) = -0.666275233447
Total Energy, E(EOM-CCSD) = -0.664180105874
Total Energy, E(EOM-CCSD) = -0.662081148622
Total Energy, E(EOM-CCSD) = -0.659983436813
Total Energy, E(EOM-CCSD) = -0.657891475653
Total Energy, E(EOM-CCSD) = -0.655809394075
Total Energy, E(EOM-CCSD) = -0.653740929648
Total Energy, E(EOM-CCSD) = -0.651689113698
Total Energy, E(EOM-CCSD) = -0.649656908901
Total Energy, E(EOM-CCSD) = -0.647646873493
Total Energy, E(EOM-CCSD) = -0.645661187241
Total Energy, E(EOM-CCSD) = -0.643701898949
Total Energy, E(EOM-CCSD) = -0.641770703865
Total Energy, E(EOM-CCSD) = -0.639869091459
Total Energy, E(EOM-CCSD) = -0.637998348036
Total Energy, E(EOM-CCSD) = -0.636159496955
Total Energy, E(EOM-CCSD) = -0.634353494766
Total Energy, E(EOM-CCSD) = -0.632581047023
Total Energy, E(EOM-CCSD) = -0.630842723627
Total Energy, E(EOM-CCSD) = -0.629138937810
Total Energy, E(EOM-CCSD) = -0.627470005835
Total Energy, E(EOM-CCSD) = -0.625836106472
Total Energy, E(EOM-CCSD) = -0.624237233328
Total Energy, E(EOM-CCSD) = -0.622673338669
Total Energy, E(EOM-CCSD) = -0.621144261161
Total Energy, E(EOM-CCSD) = -0.619649697425
Total Energy, E(EOM-CCSD) = -0.618189339923
Total Energy, E(EOM-CCSD) = -0.616762063879
Total Energy, E(EOM-CCSD) = -0.615367428346
Total Energy, E(EOM-CCSD) = -0.614005710441
Total Energy, E(EOM-CCSD) = -0.612676460230
Total Energy, E(EOM-CCSD) = -0.611378666506
Total Energy, E(EOM-CCSD) = -0.610111640340
Total Energy, E(EOM-CCSD) = -0.608874561864
Total Energy, E(EOM-CCSD) = -0.607666598652
Total Energy, E(EOM-CCSD) = -0.606486913644
Total Energy, E(EOM-CCSD) = -0.605334675448
Total Energy, E(EOM-CCSD) = -0.604209215491
Total Energy, E(EOM-CCSD) = -0.603109068873
Total Energy, E(EOM-CCSD) = -0.602033929480
Total Energy, E(EOM-CCSD) = -0.600982887714
Total Energy, E(EOM-CCSD) = -0.599955030574
Total Energy, E(EOM-CCSD) = -0.598949593634
Total Energy, E(EOM-CCSD) = -0.597965814249
Total Energy, E(EOM-CCSD) = -0.597002884240
Total Energy, E(EOM-CCSD) = -0.596060089594
Total Energy, E(EOM-CCSD) = -0.595136741437
Total Energy, E(EOM-CCSD) = -0.594232105298

101
output/seventh.txt Normal file
View File

@ -0,0 +1,101 @@
Total Energy, E(EOM-CCSD) = 0.269055137758
Total Energy, E(EOM-CCSD) = 0.213062657949
Total Energy, E(EOM-CCSD) = 0.167726949617
Total Energy, E(EOM-CCSD) = 0.129186648507
Total Energy, E(EOM-CCSD) = 0.950848649363E-01
Total Energy, E(EOM-CCSD) = 0.608066488343E-01
Total Energy, E(EOM-CCSD) = 0.155141504597E-01
Total Energy, E(EOM-CCSD) = -0.239622760479E-01
Total Energy, E(EOM-CCSD) = -0.582426044476E-01
Total Energy, E(EOM-CCSD) = -0.878373262632E-01
Total Energy, E(EOM-CCSD) = -0.113248547495
Total Energy, E(EOM-CCSD) = -0.134975546334
Total Energy, E(EOM-CCSD) = -0.153489630425
Total Energy, E(EOM-CCSD) = -0.169213796385
Total Energy, E(EOM-CCSD) = -0.182513425722
Total Energy, E(EOM-CCSD) = -0.193695546334
Total Energy, E(EOM-CCSD) = -0.203013922365
Total Energy, E(EOM-CCSD) = -0.210678136832
Total Energy, E(EOM-CCSD) = -0.216865000419
Total Energy, E(EOM-CCSD) = -0.221730134999
Total Energy, E(EOM-CCSD) = -0.225417117616
Total Energy, E(EOM-CCSD) = -0.228061922087
Total Energy, E(EOM-CCSD) = -0.229792036620
Total Energy, E(EOM-CCSD) = -0.230721556718
Total Energy, E(EOM-CCSD) = -0.230945109234
Total Energy, E(EOM-CCSD) = -0.229311970358
Total Energy, E(EOM-CCSD) = -0.225461325787
Total Energy, E(EOM-CCSD) = -0.221798599404
Total Energy, E(EOM-CCSD) = -0.218361455732
Total Energy, E(EOM-CCSD) = -0.215180722863
Total Energy, E(EOM-CCSD) = -0.212279052140
Total Energy, E(EOM-CCSD) = -0.209670245797
Total Energy, E(EOM-CCSD) = -0.207359253933
Total Energy, E(EOM-CCSD) = -0.205917936934
Total Energy, E(EOM-CCSD) = -0.203844479665
Total Energy, E(EOM-CCSD) = -0.205567162995
Total Energy, E(EOM-CCSD) = -0.206429506517
Total Energy, E(EOM-CCSD) = -0.206480777132
Total Energy, E(EOM-CCSD) = -0.206491178022
Total Energy, E(EOM-CCSD) = -0.206468420513
Total Energy, E(EOM-CCSD) = -0.206418618347
Total Energy, E(EOM-CCSD) = -0.206346691491
Total Energy, E(EOM-CCSD) = -0.206256702273
Total Energy, E(EOM-CCSD) = -0.206152003999
Total Energy, E(EOM-CCSD) = -0.206035428449
Total Energy, E(EOM-CCSD) = -0.205909711918
Total Energy, E(EOM-CCSD) = -0.205776921507
Total Energy, E(EOM-CCSD) = -0.205639083372
Total Energy, E(EOM-CCSD) = -0.205497959821
Total Energy, E(EOM-CCSD) = -0.205355101618
Total Energy, E(EOM-CCSD) = -0.205211872746
Total Energy, E(EOM-CCSD) = -0.205069444958
Total Energy, E(EOM-CCSD) = -0.204928807725
Total Energy, E(EOM-CCSD) = -0.204790789876
Total Energy, E(EOM-CCSD) = -0.204656061014
Total Energy, E(EOM-CCSD) = -0.204525148931
Total Energy, E(EOM-CCSD) = -0.204398447998
Total Energy, E(EOM-CCSD) = -0.204276208605
Total Energy, E(EOM-CCSD) = -0.204158642074
Total Energy, E(EOM-CCSD) = -0.204045907093
Total Energy, E(EOM-CCSD) = -0.203937911747
Total Energy, E(EOM-CCSD) = -0.203834668385
Total Energy, E(EOM-CCSD) = -0.203736100906
Total Energy, E(EOM-CCSD) = -0.203642068691
Total Energy, E(EOM-CCSD) = -0.203552448996
Total Energy, E(EOM-CCSD) = -0.203467075805
Total Energy, E(EOM-CCSD) = -0.203385775328
Total Energy, E(EOM-CCSD) = -0.203308371652
Total Energy, E(EOM-CCSD) = -0.203234654663
Total Energy, E(EOM-CCSD) = -0.203164469463
Total Energy, E(EOM-CCSD) = -0.203097627331
Total Energy, E(EOM-CCSD) = -0.203033951140
Total Energy, E(EOM-CCSD) = -0.202973266278
Total Energy, E(EOM-CCSD) = -0.202915422722
Total Energy, E(EOM-CCSD) = -0.202860280162
Total Energy, E(EOM-CCSD) = -0.202807662095
Total Energy, E(EOM-CCSD) = -0.202757443031
Total Energy, E(EOM-CCSD) = -0.202709501063
Total Energy, E(EOM-CCSD) = -0.202663679165
Total Energy, E(EOM-CCSD) = -0.202619922158
Total Energy, E(EOM-CCSD) = -0.202578026074
Total Energy, E(EOM-CCSD) = -0.202538010594
Total Energy, E(EOM-CCSD) = -0.202499644959
Total Energy, E(EOM-CCSD) = -0.202463028299
Total Energy, E(EOM-CCSD) = -0.202427889887
Total Energy, E(EOM-CCSD) = -0.202394219309
Total Energy, E(EOM-CCSD) = -0.202361935810
Total Energy, E(EOM-CCSD) = -0.202330965480
Total Energy, E(EOM-CCSD) = -0.202301249699
Total Energy, E(EOM-CCSD) = -0.202272739880
Total Energy, E(EOM-CCSD) = -0.202245529409
Total Energy, E(EOM-CCSD) = -0.202219071164
Total Energy, E(EOM-CCSD) = -0.202193743972
Total Energy, E(EOM-CCSD) = -0.202169442578
Total Energy, E(EOM-CCSD) = -0.202146045267
Total Energy, E(EOM-CCSD) = -0.202123539175
Total Energy, E(EOM-CCSD) = -0.202101897289
Total Energy, E(EOM-CCSD) = -0.202081046243
Total Energy, E(EOM-CCSD) = -0.202060956853
Total Energy, E(EOM-CCSD) = -0.202041619501
Total Energy, E(EOM-CCSD) = -0.202022956673

101
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@ -0,0 +1,101 @@
Total Energy, E(EOM-CCSD) = 0.247294318522
Total Energy, E(EOM-CCSD) = 0.158265296438
Total Energy, E(EOM-CCSD) = 0.755642319770E-01
Total Energy, E(EOM-CCSD) = -0.211842933897E-03
Total Energy, E(EOM-CCSD) = -0.690546984280E-01
Total Energy, E(EOM-CCSD) = -0.131447056856
Total Energy, E(EOM-CCSD) = -0.187999210072
Total Energy, E(EOM-CCSD) = -0.239288626969
Total Energy, E(EOM-CCSD) = -0.271781133389
Total Energy, E(EOM-CCSD) = -0.274878930161
Total Energy, E(EOM-CCSD) = -0.276314650023
Total Energy, E(EOM-CCSD) = -0.276426190039
Total Energy, E(EOM-CCSD) = -0.275488085807
Total Energy, E(EOM-CCSD) = -0.273725213395
Total Energy, E(EOM-CCSD) = -0.271321372011
Total Energy, E(EOM-CCSD) = -0.268424815010
Total Energy, E(EOM-CCSD) = -0.265152626185
Total Energy, E(EOM-CCSD) = -0.261595327492
Total Energy, E(EOM-CCSD) = -0.257822316669
Total Energy, E(EOM-CCSD) = -0.253887938562
Total Energy, E(EOM-CCSD) = -0.249837492035
Total Energy, E(EOM-CCSD) = -0.245712313317
Total Energy, E(EOM-CCSD) = -0.241553478394
Total Energy, E(EOM-CCSD) = -0.237403736961
Total Energy, E(EOM-CCSD) = -0.233307905804
Total Energy, E(EOM-CCSD) = -0.229311970358
Total Energy, E(EOM-CCSD) = -0.225461325787
Total Energy, E(EOM-CCSD) = -0.221798599418
Total Energy, E(EOM-CCSD) = -0.218361455754
Total Energy, E(EOM-CCSD) = -0.215180722863
Total Energy, E(EOM-CCSD) = -0.212279052165
Total Energy, E(EOM-CCSD) = -0.209670245808
Total Energy, E(EOM-CCSD) = -0.207359253940
Total Energy, E(EOM-CCSD) = -0.205917936977
Total Energy, E(EOM-CCSD) = -0.206162350627
Total Energy, E(EOM-CCSD) = -0.206327545807
Total Energy, E(EOM-CCSD) = -0.206429506526
Total Energy, E(EOM-CCSD) = -0.206480777149
Total Energy, E(EOM-CCSD) = -0.206491178030
Total Energy, E(EOM-CCSD) = -0.206468420526
Total Energy, E(EOM-CCSD) = -0.208430915334
Total Energy, E(EOM-CCSD) = -0.213569717527
Total Energy, E(EOM-CCSD) = -0.218111807269
Total Energy, E(EOM-CCSD) = -0.222077729760
Total Energy, E(EOM-CCSD) = -0.225490022386
Total Energy, E(EOM-CCSD) = -0.227047410650
Total Energy, E(EOM-CCSD) = -0.227916620599
Total Energy, E(EOM-CCSD) = -0.228522566961
Total Energy, E(EOM-CCSD) = -0.228864274871
Total Energy, E(EOM-CCSD) = -0.228943575455
Total Energy, E(EOM-CCSD) = -0.228765793596
Total Energy, E(EOM-CCSD) = -0.228340193685
Total Energy, E(EOM-CCSD) = -0.227680146641
Total Energy, E(EOM-CCSD) = -0.226803196578
Total Energy, E(EOM-CCSD) = -0.225730638927
Total Energy, E(EOM-CCSD) = -0.224487077357
Total Energy, E(EOM-CCSD) = -0.223099817964
Total Energy, E(EOM-CCSD) = -0.221597954147
Total Energy, E(EOM-CCSD) = -0.220011656732
Total Energy, E(EOM-CCSD) = -0.218371309358
Total Energy, E(EOM-CCSD) = -0.216706420798
Total Energy, E(EOM-CCSD) = -0.215045184057
Total Energy, E(EOM-CCSD) = -0.213413590988
Total Energy, E(EOM-CCSD) = -0.211834834543
Total Energy, E(EOM-CCSD) = -0.210328922518
Total Energy, E(EOM-CCSD) = -0.208912225802
Total Energy, E(EOM-CCSD) = -0.207597329625
Total Energy, E(EOM-CCSD) = -0.206392974515
Total Energy, E(EOM-CCSD) = -0.205304130318
Total Energy, E(EOM-CCSD) = -0.204332306843
Total Energy, E(EOM-CCSD) = -0.203475906207
Total Energy, E(EOM-CCSD) = -0.203033951233
Total Energy, E(EOM-CCSD) = -0.202973266291
Total Energy, E(EOM-CCSD) = -0.202915422809
Total Energy, E(EOM-CCSD) = -0.202860280162
Total Energy, E(EOM-CCSD) = -0.202807662119
Total Energy, E(EOM-CCSD) = -0.202757443055
Total Energy, E(EOM-CCSD) = -0.202709501086
Total Energy, E(EOM-CCSD) = -0.202663679199
Total Energy, E(EOM-CCSD) = -0.202619922201
Total Energy, E(EOM-CCSD) = -0.202578026074
Total Energy, E(EOM-CCSD) = -0.202538010594
Total Energy, E(EOM-CCSD) = -0.202499644959
Total Energy, E(EOM-CCSD) = -0.202463028397
Total Energy, E(EOM-CCSD) = -0.202427889920
Total Energy, E(EOM-CCSD) = -0.202394219318
Total Energy, E(EOM-CCSD) = -0.202361935936
Total Energy, E(EOM-CCSD) = -0.202330965480
Total Energy, E(EOM-CCSD) = -0.202301249699
Total Energy, E(EOM-CCSD) = -0.202272739880
Total Energy, E(EOM-CCSD) = -0.202245529429
Total Energy, E(EOM-CCSD) = -0.202219071164
Total Energy, E(EOM-CCSD) = -0.202193744068
Total Energy, E(EOM-CCSD) = -0.202169442692
Total Energy, E(EOM-CCSD) = -0.202146045267
Total Energy, E(EOM-CCSD) = -0.202123539175
Total Energy, E(EOM-CCSD) = -0.202101897329
Total Energy, E(EOM-CCSD) = -0.202081046261
Total Energy, E(EOM-CCSD) = -0.202060956859
Total Energy, E(EOM-CCSD) = -0.202041619501
Total Energy, E(EOM-CCSD) = -0.202022956735

101
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@ -0,0 +1,101 @@
Total Energy, E(EOM-CCSD) = 0.424238117320
Total Energy, E(EOM-CCSD) = 0.325697904891
Total Energy, E(EOM-CCSD) = 0.245571297365
Total Energy, E(EOM-CCSD) = 0.202298317842
Total Energy, E(EOM-CCSD) = 0.166878269689
Total Energy, E(EOM-CCSD) = 0.136263973207
Total Energy, E(EOM-CCSD) = 0.108581022997
Total Energy, E(EOM-CCSD) = 0.826939967323E-01
Total Energy, E(EOM-CCSD) = 0.579474151417E-01
Total Energy, E(EOM-CCSD) = 0.339993486222E-01
Total Energy, E(EOM-CCSD) = 0.107254309480E-01
Total Energy, E(EOM-CCSD) = -0.118379506749E-01
Total Energy, E(EOM-CCSD) = -0.335468038097E-01
Total Energy, E(EOM-CCSD) = -0.542097131393E-01
Total Energy, E(EOM-CCSD) = -0.736423014523E-01
Total Energy, E(EOM-CCSD) = -0.917012089778E-01
Total Energy, E(EOM-CCSD) = -0.108296419113
Total Energy, E(EOM-CCSD) = -0.123389109777
Total Energy, E(EOM-CCSD) = -0.136982998706
Total Energy, E(EOM-CCSD) = -0.149114377754
Total Energy, E(EOM-CCSD) = -0.159842803801
Total Energy, E(EOM-CCSD) = -0.169242709998
Total Energy, E(EOM-CCSD) = -0.177395967449
Total Energy, E(EOM-CCSD) = -0.184385051892
Total Energy, E(EOM-CCSD) = -0.190287361501
Total Energy, E(EOM-CCSD) = -0.195170842766
Total Energy, E(EOM-CCSD) = -0.199091423212
Total Energy, E(EOM-CCSD) = -0.201256014021
Total Energy, E(EOM-CCSD) = -0.202605135823
Total Energy, E(EOM-CCSD) = -0.203662529429
Total Energy, E(EOM-CCSD) = -0.204480930983
Total Energy, E(EOM-CCSD) = -0.205105486406
Total Energy, E(EOM-CCSD) = -0.204691895873
Total Energy, E(EOM-CCSD) = -0.203766056197
Total Energy, E(EOM-CCSD) = -0.200408149458
Total Energy, E(EOM-CCSD) = -0.194325828612
Total Energy, E(EOM-CCSD) = -0.188775043516
Total Energy, E(EOM-CCSD) = -0.190035877184
Total Energy, E(EOM-CCSD) = -0.196389334533
Total Energy, E(EOM-CCSD) = -0.198519195541
Total Energy, E(EOM-CCSD) = -0.198048521223
Total Energy, E(EOM-CCSD) = -0.197704883708
Total Energy, E(EOM-CCSD) = -0.197467359712
Total Energy, E(EOM-CCSD) = -0.197317114848
Total Energy, E(EOM-CCSD) = -0.197237525449
Total Energy, E(EOM-CCSD) = -0.197214460849
Total Energy, E(EOM-CCSD) = -0.197235551522
Total Energy, E(EOM-CCSD) = -0.197290583917
Total Energy, E(EOM-CCSD) = -0.197371061775
Total Energy, E(EOM-CCSD) = -0.197470030171
Total Energy, E(EOM-CCSD) = -0.197581879617
Total Energy, E(EOM-CCSD) = -0.197702133396
Total Energy, E(EOM-CCSD) = -0.197827265745
Total Energy, E(EOM-CCSD) = -0.197954550232
Total Energy, E(EOM-CCSD) = -0.198081905585
Total Energy, E(EOM-CCSD) = -0.198207778088
Total Energy, E(EOM-CCSD) = -0.198331029482
Total Energy, E(EOM-CCSD) = -0.198450825853
Total Energy, E(EOM-CCSD) = -0.198566653890
Total Energy, E(EOM-CCSD) = -0.198678234999
Total Energy, E(EOM-CCSD) = -0.198785264442
Total Energy, E(EOM-CCSD) = -0.198887715904
Total Energy, E(EOM-CCSD) = -0.198985606517
Total Energy, E(EOM-CCSD) = -0.199078986837
Total Energy, E(EOM-CCSD) = -0.199167995735
Total Energy, E(EOM-CCSD) = -0.199252777039
Total Energy, E(EOM-CCSD) = -0.199333498487
Total Energy, E(EOM-CCSD) = -0.199410343230
Total Energy, E(EOM-CCSD) = -0.199483468778
Total Energy, E(EOM-CCSD) = -0.199553086523
Total Energy, E(EOM-CCSD) = -0.199619369214
Total Energy, E(EOM-CCSD) = -0.199682491682
Total Energy, E(EOM-CCSD) = -0.199742618248
Total Energy, E(EOM-CCSD) = -0.199799923961
Total Energy, E(EOM-CCSD) = -0.199854577521
Total Energy, E(EOM-CCSD) = -0.199906696845
Total Energy, E(EOM-CCSD) = -0.199956434184
Total Energy, E(EOM-CCSD) = -0.200003929365
Total Energy, E(EOM-CCSD) = -0.199973875850
Total Energy, E(EOM-CCSD) = -0.199826154268
Total Energy, E(EOM-CCSD) = -0.199715950402
Total Energy, E(EOM-CCSD) = -0.199637125780
Total Energy, E(EOM-CCSD) = -0.199584069264
Total Energy, E(EOM-CCSD) = -0.199552235240
Total Energy, E(EOM-CCSD) = -0.199537394605
Total Energy, E(EOM-CCSD) = -0.199536193653
Total Energy, E(EOM-CCSD) = -0.199545766275
Total Energy, E(EOM-CCSD) = -0.199563725330
Total Energy, E(EOM-CCSD) = -0.199588119825
Total Energy, E(EOM-CCSD) = -0.199617358775
Total Energy, E(EOM-CCSD) = -0.199650293948
Total Energy, E(EOM-CCSD) = -0.199685389509
Total Energy, E(EOM-CCSD) = -0.199722237055
Total Energy, E(EOM-CCSD) = -0.199760120026
Total Energy, E(EOM-CCSD) = -0.199798442177
Total Energy, E(EOM-CCSD) = -0.199836808027
Total Energy, E(EOM-CCSD) = -0.199874979089
Total Energy, E(EOM-CCSD) = -0.199912684444
Total Energy, E(EOM-CCSD) = -0.199949683597
Total Energy, E(EOM-CCSD) = -0.199985944896
Total Energy, E(EOM-CCSD) = -0.200021322637

152
output/third.txt
View File

@ -1,51 +1,101 @@
-0.106286518065
-0.189679970781
-0.242127923324
-0.299132211490
-0.344549336575
-0.379638985906
-0.436994745468
-0.484337322091
-0.505561432572
-0.504532239423
-0.497849423041
-0.490523349307
-0.483937237106
-0.479283504011
-0.480469003331
-0.480437869409
-0.479379322722
-0.477539026462
-0.475256831133
-0.472930651730
-0.470924651880
-0.469483306185
-0.468702672414
-0.468557644070
-0.468952857832
-0.469767501405
-0.470883897288
-0.472199488178
-0.473808277475
-0.475517633060
-0.477111027281
-0.478577765511
-0.479911615463
-0.481109806841
-0.482172405870
-0.483102584822
-0.483906280331
-0.484591687886
-0.485168726694
-0.485648506506
-0.486042612973
-0.486362593876
-0.486619509387
-0.486823597836
-0.486984070967
-0.487109081259
-0.487205492999
-0.487279221635
-0.487335158551
-0.487377181734
-0.487408505387
Total Energy, E(EOM-CCSD) = -0.948517523420E-01
Total Energy, E(EOM-CCSD) = -0.145685020451
Total Energy, E(EOM-CCSD) = -0.183386203401
Total Energy, E(EOM-CCSD) = -0.211451886977
Total Energy, E(EOM-CCSD) = -0.235745733542
Total Energy, E(EOM-CCSD) = -0.266362891733
Total Energy, E(EOM-CCSD) = -0.293961040497
Total Energy, E(EOM-CCSD) = -0.318659548476
Total Energy, E(EOM-CCSD) = -0.340507808266
Total Energy, E(EOM-CCSD) = -0.359694782133
Total Energy, E(EOM-CCSD) = -0.376526383732
Total Energy, E(EOM-CCSD) = -0.400570293314
Total Energy, E(EOM-CCSD) = -0.431297083839
Total Energy, E(EOM-CCSD) = -0.458193052469
Total Energy, E(EOM-CCSD) = -0.480544659199
Total Energy, E(EOM-CCSD) = -0.496640112896
Total Energy, E(EOM-CCSD) = -0.504804178561
Total Energy, E(EOM-CCSD) = -0.506565800277
Total Energy, E(EOM-CCSD) = -0.505043570548
Total Energy, E(EOM-CCSD) = -0.502103052418
Total Energy, E(EOM-CCSD) = -0.498583386198
Total Energy, E(EOM-CCSD) = -0.494886943655
Total Energy, E(EOM-CCSD) = -0.491235436679
Total Energy, E(EOM-CCSD) = -0.487762227366
Total Energy, E(EOM-CCSD) = -0.484545780627
Total Energy, E(EOM-CCSD) = -0.481623831259
Total Energy, E(EOM-CCSD) = -0.479090537621
Total Energy, E(EOM-CCSD) = -0.479915774575
Total Energy, E(EOM-CCSD) = -0.480408243923
Total Energy, E(EOM-CCSD) = -0.480592369874
Total Energy, E(EOM-CCSD) = -0.480490551471
Total Energy, E(EOM-CCSD) = -0.480125940921
Total Energy, E(EOM-CCSD) = -0.479525105066
Total Energy, E(EOM-CCSD) = -0.478720037980
Total Energy, E(EOM-CCSD) = -0.477749206481
Total Energy, E(EOM-CCSD) = -0.476657308096
Total Energy, E(EOM-CCSD) = -0.475493636890
Total Energy, E(EOM-CCSD) = -0.474309362299
Total Energy, E(EOM-CCSD) = -0.473154167359
Total Energy, E(EOM-CCSD) = -0.472072851602
Total Energy, E(EOM-CCSD) = -0.471102707258
Total Energy, E(EOM-CCSD) = -0.470271738659
Total Energy, E(EOM-CCSD) = -0.469598194772
Total Energy, E(EOM-CCSD) = -0.469090983817
Total Energy, E(EOM-CCSD) = -0.468750927927
Total Energy, E(EOM-CCSD) = -0.468572694507
Total Energy, E(EOM-CCSD) = -0.468545939837
Total Energy, E(EOM-CCSD) = -0.468657469891
Total Energy, E(EOM-CCSD) = -0.468892388426
Total Energy, E(EOM-CCSD) = -0.469235205410
Total Energy, E(EOM-CCSD) = -0.469670614045
Total Energy, E(EOM-CCSD) = -0.470183998761
Total Energy, E(EOM-CCSD) = -0.470761746158
Total Energy, E(EOM-CCSD) = -0.471391360262
Total Energy, E(EOM-CCSD) = -0.472061506203
Total Energy, E(EOM-CCSD) = -0.472761973767
Total Energy, E(EOM-CCSD) = -0.473631607073
Total Energy, E(EOM-CCSD) = -0.474505013823
Total Energy, E(EOM-CCSD) = -0.475351640786
Total Energy, E(EOM-CCSD) = -0.476169599494
Total Energy, E(EOM-CCSD) = -0.476957216037
Total Energy, E(EOM-CCSD) = -0.477713331937
Total Energy, E(EOM-CCSD) = -0.478437006857
Total Energy, E(EOM-CCSD) = -0.479127509955
Total Energy, E(EOM-CCSD) = -0.479784364125
Total Energy, E(EOM-CCSD) = -0.480407264256
Total Energy, E(EOM-CCSD) = -0.480996109621
Total Energy, E(EOM-CCSD) = -0.481550990053
Total Energy, E(EOM-CCSD) = -0.482072151446
Total Energy, E(EOM-CCSD) = -0.482560074650
Total Energy, E(EOM-CCSD) = -0.483015372467
Total Energy, E(EOM-CCSD) = -0.483438833222
Total Energy, E(EOM-CCSD) = -0.483831386897
Total Energy, E(EOM-CCSD) = -0.484194111778
Total Energy, E(EOM-CCSD) = -0.484528201236
Total Energy, E(EOM-CCSD) = -0.484834910246
Total Energy, E(EOM-CCSD) = -0.485115598488
Total Energy, E(EOM-CCSD) = -0.485371682574
Total Energy, E(EOM-CCSD) = -0.485604576008
Total Energy, E(EOM-CCSD) = -0.485815789442
Total Energy, E(EOM-CCSD) = -0.486006694135
Total Energy, E(EOM-CCSD) = -0.486178850685
Total Energy, E(EOM-CCSD) = -0.486333544316
Total Energy, E(EOM-CCSD) = -0.486472329450
Total Energy, E(EOM-CCSD) = -0.486596352132
Total Energy, E(EOM-CCSD) = -0.486706941213
Total Energy, E(EOM-CCSD) = -0.486805297495
Total Energy, E(EOM-CCSD) = -0.486892545215
Total Energy, E(EOM-CCSD) = -0.486969756513
Total Energy, E(EOM-CCSD) = -0.487037935468
Total Energy, E(EOM-CCSD) = -0.487098146864
Total Energy, E(EOM-CCSD) = -0.487150760917
Total Energy, E(EOM-CCSD) = -0.487196972459
Total Energy, E(EOM-CCSD) = -0.487237442257
Total Energy, E(EOM-CCSD) = -0.487272743752
Total Energy, E(EOM-CCSD) = -0.487303496446
Total Energy, E(EOM-CCSD) = -0.487330241878
Total Energy, E(EOM-CCSD) = -0.487353428288
Total Energy, E(EOM-CCSD) = -0.487373491346
Total Energy, E(EOM-CCSD) = -0.487390838875
Total Energy, E(EOM-CCSD) = -0.487405769968