328 lines
12 KiB
Plaintext
328 lines
12 KiB
Plaintext
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===============
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Cyclopentadiene
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===============
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C 0.00000000 0.00000000 -2.33113051
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C 0.00000000 2.22209092 -0.56871188
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C 0.00000000 -2.22209092 -0.56871188
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C 0.00000000 1.38514451 1.83772922
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C 0.00000000 -1.38514451 1.83772922
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H 1.66130504 0.00000000 -3.56414299
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H -1.66130504 0.00000000 -3.56414299
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H 0.00000000 4.16550405 -1.18116624
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H 0.00000000 -4.16550405 -1.18116624
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H 0.00000000 2.54514584 3.51352303
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H 0.00000000 -2.54514584 3.51352303
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cc-pVDZ 100 BF
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Cfour
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HF -192.808319784581
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MP2 -193.471694583002 -0.663374798421
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CCSD -193.515557363805186 -0.707237579224683
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CC3 -193.544894006853781 -0.736574222273275
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CCSDT -193.544566492999309 -0.736246708418799
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CC4 -193.546686469127337 -0.738366684546823
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CCSDTQ
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=====
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Furan
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=====
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C 0.00000000 2.06365826 -0.60051250
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C 0.00000000 -2.06365826 -0.60051250
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C 0.00000000 1.35348578 1.86336416
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C 0.00000000 -1.35348578 1.86336416
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O 0.00000000 0.00000000 -2.13945332
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H 0.00000000 3.86337287 -1.53765695
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H 0.00000000 -3.86337287 -1.53765695
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H 0.00000000 2.59168789 3.47168051
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H 0.00000000 -2.59168789 3.47168051
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cc-pVDZ 90 BF
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Cfour
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HF -228.643312572484575
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MP2 -229.350762946309 -0.707450373824
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CCSD -229.378285257894248 -0.734972685409664
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CC3 -229.409042621239877 -0.765730048755297
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CCSDT -229.407644692870491 -0.764332120385917
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CC4 -229.410178829371802 -0.766866256888079
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CCSDTQ -229.409966781261375 -0.76665420877679
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Dalton
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HF -228.643312572485
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MP2 -229.3507629658025451
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CC2 -229.360495928343
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CCSD -229.3782852538
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CC3 -229.4090426487
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MRCC
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HF -228.6433125723933699
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MP2 -229.350762954683
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CCSD -229.37828519649 -0.734972624097
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CC3 -229.409042619076
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CCSDT -229.407644699645
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CC4 -229.410178825868
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CISD -229.260645347830
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CISDT -229.27741998
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=========
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Imidazole
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=========
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C 0.41662795 2.06006259 0.00000000
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C -1.52618386 -1.62343163 0.00000000
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C 1.04160471 -1.93007427 0.00000000
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N -1.90345764 0.94914956 0.00000000
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N 2.24215443 0.38083431 0.00000000
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H 0.65501634 4.07748278 0.00000000
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H -3.57500545 1.84103166 0.00000000
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H -3.06363894 -2.94559167 0.00000000
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H 2.08673940 -3.67001102 0.00000000
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cc-pVDZ 90 BF
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Cfour
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HF -224.835356714467
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MP2 -225.555786629729 -0.720429915262
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CCSD -225.579555600773460 -0.744198886306645
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CC3 -225.611468227039040 -0.776111512572204
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CCSDT -225.609907888416501 -0.774551173949665
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CC4 -225.612560996345906 -0.777204281879068
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CCSDTQ
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=======
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Pyrrole
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=======
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C 0.00000000 2.11924634 0.62676569
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C 0.00000000 -2.11924634 0.62676569
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C 0.00000000 1.34568862 -1.85506908
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C 0.00000000 -1.34568862 -1.85506908
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N 0.00000000 0.00000000 2.10934391
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H 0.00000000 0.00000000 4.00257355
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H 0.00000000 3.97648410 1.44830201
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H 0.00000000 -3.97648410 1.44830201
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H 0.00000000 2.56726559 -3.47837232
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H 0.00000000 -2.56726559 -3.47837232
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cc-pVDZ 95 BF
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Cfour
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HF -208.828614693633
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MP2 -209.524336644342 -0.695721950709
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CCSD -209.554327546276966 -0.725712852643528
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CC3 -209.584885457786328 -0.756270764152895
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CCSDT -209.583798415096226 -0.755183721462796
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CC4 -209.586191075800997 -0.757576382167585
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CCSDTQ
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=========
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Thiophene
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=========
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C 0.00000000 2.33342542 -0.09858421
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C 0.00000000 -2.33342542 -0.09858421
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C 0.00000000 1.34371718 -2.48297725
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C 0.00000000 -1.34371718 -2.48297725
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S 0.00000000 0.00000000 2.17250692
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H 0.00000000 4.29028016 0.44577296
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H 0.00000000 -4.29028016 0.44577296
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H 0.00000000 2.48760051 -4.16768392
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H 0.00000000 -2.48760051 -4.16768392
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cc-pVDZ 94 BF
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Cfour
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HF -551.321002444800
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MP2 -551.982490121638 -0.661487676839
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CCSD -552.015457778804375 -0.694455334004781
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CC3 -552.047270750728444 -0.726268305928940
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CCSDT -552.046137469176301 -0.725135024376793
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CC4 -552.048664989321765 -0.727662544525096
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CCSDTQ
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=======
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Benzene
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=======
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C 0.00000000 2.63144965 0.00000000
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C -2.27890225 1.31572483 0.00000000
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C -2.27890225 -1.31572483 0.00000000
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C 0.00000000 -2.63144965 0.00000000
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C 2.27890225 -1.31572483 0.00000000
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C 2.27890225 1.31572483 0.00000000
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H -4.04725813 2.33668557 0.00000000
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H -4.04725813 -2.33668557 0.00000000
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H -0.00000000 -4.67337115 0.00000000
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H 4.04725813 -2.33668557 0.00000000
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H 4.04725813 2.33668557 0.00000000
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H 0.00000000 4.67337115 0.00000000
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cc-pVDZ 114 BF
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Cfour
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HF -230.722244985640
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MP2 -231.504577062867 -0.782332077228
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CCSD -231.544033762253434 -0.821788776613854
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CC3 -231.581387684239189 -0.859142698599615
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CCSDT -231.580171299040643 -0.857926313401076
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CC4 -231.582831060510870 -0.860586074871286
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CCSDTQ
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========
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Pyrazine
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========
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C 0.00000000 2.13188686 1.31510863
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C 0.00000000 -2.13188686 1.31510863
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C 0.00000000 2.13188686 -1.31510863
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C 0.00000000 -2.13188686 -1.31510863
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N 0.00000000 0.00000000 2.66620111
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N 0.00000000 0.00000000 -2.66620111
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H 0.00000000 3.88751412 2.35234226
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H 0.00000000 -3.88751412 2.35234226
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H 0.00000000 3.88751412 -2.35234226
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H 0.00000000 -3.88751412 -2.35234226
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cc-pVDZ 104 BF
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Cfour
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HF -262.703010944756
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MP2 -263.537628678036 -0.834617733280
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CCSD -263.564039462108155 -0.861028517352127
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CC3 -263.604508857029998 -0.901497912273981
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CCSDT -263.602361678440957 -0.899350733684886
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CC4 -263.605647787083853 -0.902636842327822
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CCSDTQ
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==========
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Pyridazine
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==========
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C 0.00000000 1.30150855 -2.31552865
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C 0.00000000 -1.30150855 -2.31552865
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C 0.00000000 2.49271907 0.03513416
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C 0.00000000 -2.49271907 0.03513416
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N 0.00000000 1.26228251 2.23104685
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N 0.00000000 -1.26228251 2.23104685
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H 0.00000000 4.52804172 0.19299731
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H 0.00000000 -4.52804172 0.19299731
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H 0.00000000 2.39011496 -4.03967703
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H 0.00000000 -2.39011496 -4.03967703
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cc-pVDZ 104 BF
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Cfour
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HF -262.669873445804
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MP2 -263.508614029774 -0.838740583969
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CCSD -263.534747974086542 -0.864874528282081
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CC3 -263.576087839704883 -0.906214393900430
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CCSDT -263.573862010899859 -0.903988565095408
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CC4 -263.577327205407130 -0.907453759605642
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CCSDTQ
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========
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Pyridine
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========
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C 0.00000000 0.00000000 -2.66451139
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C 0.00000000 2.25494985 -1.32069889
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C 0.00000000 -2.25494985 -1.32069889
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C 0.00000000 2.15398594 1.30669632
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C 0.00000000 -2.15398594 1.30669632
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N 0.00000000 0.00000000 2.62778932
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H 0.00000000 0.00000000 -4.70641516
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H 0.00000000 4.05768507 -2.27625442
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H 0.00000000 -4.05768507 -2.27625442
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H 0.00000000 3.88059079 2.40341581
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H 0.00000000 -3.88059079 2.40341581
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cc-pVDZ 109 BF
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Cfour
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HF -246.715184707013
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MP2 -247.522656534580 -0.807471827567
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CCSD -247.555886089592008 -0.840701382579433
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CC3 -247.594784382246985 -0.879599675234389
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CCSDT -247.593059610264277 -0.877874903251700
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CC4
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CCSDTQ
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==========
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Pyrimidine
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==========
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C 0.00000000 0.00000000 2.41518350
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C 0.00000000 -0.00000000 -2.60410885
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C 0.00000000 2.23272561 -1.22869402
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C 0.00000000 -2.23272561 -1.22869402
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N 0.00000000 2.26214196 1.29619742
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N 0.00000000 -2.26214196 1.29619742
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H 0.00000000 0.00000000 4.45780256
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H 0.00000000 0.00000000 -4.64120942
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H 0.00000000 4.05149341 -2.16351748
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H 0.00000000 -4.05149341 -2.16351748
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cc-pVDZ 104 BF
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Cfour
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HF -262.713652796899
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MP2 -263.543710290177 -0.830057493278
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CCSD -263.571629105471231 -0.857976308572695
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CC3 -263.612018090419497 -0.898365293520950
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CCSDT -263.609733227090373 -0.896080430191809
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CC4 -263.612916665641080 -0.899263868742531
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CCSDTQ
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=========
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Tetrazine
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=========
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C 0.00000000 0.00000000 2.38208164
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C 0.00000000 0.00000000 -2.38208164
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N 2.25673244 0.00000000 1.24973261
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N -2.25673244 0.00000000 1.24973261
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N 2.25673244 0.00000000 -1.24973261
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N -2.25673244 0.00000000 -1.24973261
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H 0.00000000 0.00000000 4.41850901
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H 0.00000000 0.00000000 -4.41850901
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cc-pVDZ 94 BF
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Cfour
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HF -294.615743073901
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MP2 -295.511666063031 -0.895922989130
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CCSD -295.524844022789694 -0.909100948888639
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CC3 -295.570596292645462 -0.954853218744419
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CCSDT -295.567328187306430 -0.951585113405389
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CC4
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CCSDTQ
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========
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Triazine
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========
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C 0.00000000 -2.11414732 -1.22060353
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C 0.00000000 0.00000000 2.44120705
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C 0.00000000 2.11414732 -1.22060353
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N 0.00000000 -2.24624733 1.29687150
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N 0.00000000 2.24624733 1.29687150
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N 0.00000000 0.00000000 -2.59374300
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H 0.00000000 3.88296710 -2.24183210
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H 0.00000000 -3.88296710 -2.24183210
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H 0.00000000 0.00000000 4.48366420
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cc-pVDZ 99 BF
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Cfour
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HF -278.717319389695
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MP2 -279.567838672171 -0.850519282476
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CCSD -279.591139307707863 -0.873819918012385
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CC3 -279.632903200419094 -0.915583810723581
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CCSDT -279.630035882850507 -0.912716493155011
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CC4
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CCSDTQ
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