2118 lines
107 KiB
Plaintext
2118 lines
107 KiB
Plaintext
# TZ
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# E(CCSD(T)) Error %
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# ---------------+------------+-------
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# ======================= ============== ==========
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-231.80600113 1.1096E-03 0.96
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|
-231.80526641 7.5354E-04 1.96
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|
-231.80485336 5.8772E-04 2.95
|
|
-231.80482981 5.0487E-04 3.94
|
|
-231.80502318 4.5959E-04 4.94
|
|
-231.80514239 4.1918E-04 5.93
|
|
-231.80537695 3.9050E-04 6.92
|
|
-231.80527265 3.6123E-04 7.91
|
|
-231.80571625 2.7896E-04 8.89
|
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-231.80570511 2.6248E-04 9.89
|
|
-231.80579627 2.5255E-04 10.88
|
|
-231.80581490 2.4260E-04 11.88
|
|
-231.80581200 2.3196E-04 12.87
|
|
-231.80574192 2.2274E-04 13.86
|
|
-231.80562502 2.1393E-04 14.86
|
|
-231.80558975 2.0485E-04 15.84
|
|
-231.80553042 1.7558E-04 16.83
|
|
-231.80553942 1.7033E-04 17.82
|
|
-231.80549697 1.6456E-04 18.81
|
|
-231.80547086 1.5909E-04 19.81
|
|
-231.80546770 1.5417E-04 20.80
|
|
-231.80552013 1.5061E-04 21.80
|
|
-231.80547549 1.2978E-04 22.79
|
|
-231.80549774 1.2683E-04 23.78
|
|
-231.80552164 1.2399E-04 24.78
|
|
-231.80550146 1.2080E-04 25.77
|
|
-231.80549989 1.1790E-04 26.77
|
|
-231.80551552 1.0829E-04 27.76
|
|
-231.80555511 1.0626E-04 28.76
|
|
-231.80556632 1.0437E-04 29.75
|
|
-231.80557085 1.0249E-04 30.74
|
|
-231.80555704 1.0022E-04 31.74
|
|
-231.80559933 9.3073E-05 32.73
|
|
-231.80559305 9.1078E-05 33.72
|
|
-231.80559961 8.9306E-05 34.71
|
|
-231.80559302 8.7400E-05 35.71
|
|
-231.80565053 8.2150E-05 36.70
|
|
-231.80563787 8.0623E-05 37.69
|
|
-231.80563885 7.9173E-05 38.68
|
|
-231.80562510 7.4097E-05 39.67
|
|
-231.80564623 7.2987E-05 40.65
|
|
-231.80565079 7.1778E-05 41.64
|
|
-231.80567224 7.0614E-05 42.63
|
|
-231.80563688 6.6405E-05 43.62
|
|
-231.80564397 6.5313E-05 44.62
|
|
-231.80564845 6.4354E-05 45.61
|
|
-231.80565649 6.1555E-05 46.59
|
|
-231.80565650 6.0642E-05 47.57
|
|
-231.80566933 5.9745E-05 48.55
|
|
-231.80569048 5.7261E-05 49.53
|
|
-231.80569369 5.6415E-05 50.53
|
|
-231.80569608 5.3365E-05 51.52
|
|
-231.80571000 5.2570E-05 52.51
|
|
-231.80570441 5.1668E-05 53.49
|
|
-231.80570572 4.8129E-05 54.48
|
|
-231.80571789 4.7430E-05 55.47
|
|
-231.80569689 4.3829E-05 56.46
|
|
-231.80569251 4.3153E-05 57.45
|
|
-231.80570061 4.0326E-05 58.44
|
|
-231.80569906 3.9750E-05 59.42
|
|
-231.80569793 3.9179E-05 60.41
|
|
-231.80572447 3.6631E-05 61.40
|
|
-231.80571795 3.3993E-05 62.39
|
|
-231.80571782 3.3468E-05 63.38
|
|
-231.80571250 3.1127E-05 64.36
|
|
-231.80571451 3.0679E-05 65.35
|
|
-231.80570921 2.8176E-05 66.33
|
|
-231.80571372 2.7818E-05 67.32
|
|
-231.80571424 2.6031E-05 68.32
|
|
-231.80571882 2.4454E-05 69.30
|
|
-231.80571935 2.4073E-05 70.29
|
|
-231.80572734 2.2714E-05 71.28
|
|
-231.80572650 2.1454E-05 72.27
|
|
-231.80573199 2.0309E-05 73.26
|
|
-231.80572807 1.9290E-05 74.25
|
|
-231.80571950 1.8185E-05 75.24
|
|
-231.80572637 1.7282E-05 76.23
|
|
-231.80572398 1.6324E-05 77.22
|
|
-231.80572181 1.5521E-05 78.21
|
|
-231.80573134 1.4806E-05 79.20
|
|
-231.80573785 1.3933E-05 80.19
|
|
-231.80573547 1.3239E-05 81.18
|
|
-231.80573037 1.1991E-05 82.17
|
|
-231.80572392 1.1244E-05 83.16
|
|
-231.80572608 1.0309E-05 84.15
|
|
-231.80572509 9.4780E-06 85.13
|
|
-231.80573132 8.7246E-06 86.11
|
|
-231.80572873 7.9932E-06 87.09
|
|
-231.80572437 7.2487E-06 88.09
|
|
-231.80572171 6.2633E-06 89.09
|
|
-231.80572438 5.5887E-06 90.08
|
|
-231.80572551 4.8008E-06 91.08
|
|
-231.80572959 3.9179E-06 92.07
|
|
-231.80572837 3.3460E-06 93.07
|
|
-231.80572942 2.5853E-06 94.06
|
|
-231.80573121 2.0212E-06 95.06
|
|
-231.80573135 1.6104E-06 96.06
|
|
-231.80573162 1.2243E-06 97.07
|
|
-231.80573234 9.6074E-07 98.08
|
|
-231.80573217 7.6138E-07 99.10
|
|
-231.80573138 0.0 100.00
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|
|
|
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# QZ
|
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# E(CCSD(T)) Error %
|
|
# ---------------+------------+--------
|
|
-231.86977276 2.4458E-03 0.05
|
|
-231.86865804 1.6271E-03 0.10
|
|
-231.87007174 1.5237E-03 0.15
|
|
-231.87001886 1.2983E-03 0.20
|
|
-231.86919140 1.1141E-03 0.25
|
|
-231.86991929 1.1007E-03 0.30
|
|
-231.86999054 1.0658E-03 0.35
|
|
-231.87013773 1.0167E-03 0.41
|
|
-231.87001851 9.3651E-04 0.46
|
|
-231.87000201 9.0618E-04 0.51
|
|
-231.87009698 8.6537E-04 0.56
|
|
-231.87009048 8.1686E-04 0.61
|
|
-231.87041101 7.9607E-04 0.66
|
|
-231.87040229 7.5713E-04 0.71
|
|
-231.87066270 7.4633E-04 0.76
|
|
-231.87036955 7.0943E-04 0.82
|
|
-231.87085853 7.2565E-04 0.87
|
|
-231.87072241 6.9804E-04 0.92
|
|
-231.87085735 6.8064E-04 0.97
|
|
-231.87094530 6.5968E-04 1.02
|
|
-231.87110253 6.6137E-04 1.07
|
|
-231.87092656 6.3867E-04 1.12
|
|
-231.87112265 6.4604E-04 1.17
|
|
-231.87112301 6.3083E-04 1.22
|
|
-231.87109122 6.1187E-04 1.27
|
|
-231.87109075 5.9652E-04 1.32
|
|
-231.87121244 5.9789E-04 1.37
|
|
-231.87118055 5.8537E-04 1.42
|
|
-231.87126016 5.7583E-04 1.48
|
|
-231.87140024 5.6614E-04 1.53
|
|
-231.87158566 5.7111E-04 1.58
|
|
-231.87147517 5.5739E-04 1.63
|
|
-231.87145134 5.4812E-04 1.68
|
|
-231.87157357 5.3945E-04 1.73
|
|
-231.87170750 5.3273E-04 1.78
|
|
-231.87176548 5.2893E-04 1.83
|
|
-231.87164848 5.1898E-04 1.88
|
|
-231.87156748 5.0975E-04 1.93
|
|
-231.87152327 4.9992E-04 1.98
|
|
-231.87154513 4.9236E-04 2.03
|
|
-231.87174899 4.8796E-04 2.08
|
|
-231.87167052 4.7956E-04 2.13
|
|
-231.87162533 4.7256E-04 2.18
|
|
-231.87169186 4.6650E-04 2.23
|
|
-231.87161526 4.5780E-04 2.28
|
|
-231.87172391 4.6063E-04 2.33
|
|
-231.87183397 4.5749E-04 2.39
|
|
-231.87179160 4.5112E-04 2.44
|
|
-231.87180484 4.4568E-04 2.49
|
|
-231.87175664 4.3947E-04 2.54
|
|
-231.87176568 4.3889E-04 2.59
|
|
-231.87170649 4.3233E-04 2.64
|
|
-231.87170144 4.2942E-04 2.69
|
|
-231.87165735 4.2424E-04 2.74
|
|
-231.87172981 4.2232E-04 2.79
|
|
-231.87173784 4.1860E-04 2.84
|
|
-231.87173851 4.1337E-04 2.89
|
|
-231.87173692 4.0888E-04 2.94
|
|
-231.87170023 4.0457E-04 2.99
|
|
-231.87166800 3.9968E-04 3.04
|
|
-231.87164426 3.9546E-04 3.09
|
|
-231.87162876 3.9144E-04 3.14
|
|
-231.87166067 3.8950E-04 3.19
|
|
-231.87159627 3.8484E-04 3.24
|
|
-231.87169520 3.8248E-04 3.29
|
|
-231.87173124 3.8032E-04 3.34
|
|
-231.87169389 3.7659E-04 3.39
|
|
-231.87163160 3.7199E-04 3.44
|
|
-231.87163603 3.6891E-04 3.49
|
|
-231.87164718 3.6569E-04 3.54
|
|
-231.87163821 3.6277E-04 3.59
|
|
-231.87163802 3.6033E-04 3.64
|
|
-231.87162700 3.5685E-04 3.69
|
|
-231.87161226 3.5371E-04 3.74
|
|
-231.87163190 3.5128E-04 3.79
|
|
-231.87162680 3.4821E-04 3.84
|
|
-231.87162685 3.4502E-04 3.89
|
|
-231.87159729 3.4180E-04 3.94
|
|
-231.87168711 3.4356E-04 3.99
|
|
-231.87162072 3.4012E-04 4.04
|
|
-231.87162274 3.3805E-04 4.09
|
|
-231.87150926 3.3440E-04 4.14
|
|
-231.87160642 3.3538E-04 4.19
|
|
-231.87161363 3.3298E-04 4.24
|
|
-231.87161702 3.3078E-04 4.29
|
|
-231.87160030 3.2792E-04 4.34
|
|
-231.87158842 3.2562E-04 4.39
|
|
-231.87156510 3.2283E-04 4.45
|
|
-231.87160509 3.2145E-04 4.50
|
|
-231.87163726 3.1959E-04 4.55
|
|
-231.87161602 3.1697E-04 4.60
|
|
-231.87165689 3.1568E-04 4.65
|
|
-231.87164735 3.1350E-04 4.70
|
|
-231.87162489 3.1120E-04 4.75
|
|
-231.87161563 3.0916E-04 4.80
|
|
-231.87161133 3.0732E-04 4.85
|
|
-231.87157577 3.0481E-04 4.90
|
|
-231.87160541 3.0294E-04 4.95
|
|
-231.87169635 3.0565E-04 5.00
|
|
-231.87167707 3.0325E-04 5.05
|
|
-231.87162361 3.0067E-04 5.10
|
|
-231.87162903 2.9918E-04 5.15
|
|
-231.87165550 2.9739E-04 5.20
|
|
-231.87172293 2.9671E-04 5.25
|
|
-231.87170105 2.9442E-04 5.30
|
|
-231.87167971 2.9254E-04 5.35
|
|
-231.87165673 2.9067E-04 5.40
|
|
-231.87163951 2.8924E-04 5.45
|
|
-231.87166446 2.8814E-04 5.50
|
|
-231.87164980 2.8638E-04 5.55
|
|
-231.87165389 2.8553E-04 5.60
|
|
-231.87169903 2.8576E-04 5.65
|
|
-231.87168590 2.8387E-04 5.70
|
|
-231.87169338 2.8255E-04 5.75
|
|
-231.87172399 2.8151E-04 5.80
|
|
-231.87169207 2.8021E-04 5.85
|
|
-231.87166097 2.7846E-04 5.90
|
|
-231.87164353 2.7662E-04 5.95
|
|
-231.87164936 2.7604E-04 6.00
|
|
-231.87167538 2.7470E-04 6.05
|
|
-231.87164973 2.7300E-04 6.10
|
|
-231.87165956 2.7136E-04 6.15
|
|
-231.87164811 2.6956E-04 6.20
|
|
-231.87161432 2.6789E-04 6.25
|
|
-231.87162913 2.6699E-04 6.30
|
|
-231.87162282 2.6558E-04 6.35
|
|
-231.87161872 2.6406E-04 6.40
|
|
-231.87161559 2.6267E-04 6.45
|
|
-231.87160312 2.6227E-04 6.50
|
|
-231.87160642 2.6208E-04 6.55
|
|
-231.87159575 2.6075E-04 6.60
|
|
-231.87161764 2.6016E-04 6.65
|
|
-231.87162242 2.5888E-04 6.70
|
|
-231.87158961 2.5738E-04 6.75
|
|
-231.87161215 2.5636E-04 6.81
|
|
-231.87182490 1.7338E-04 6.86
|
|
-231.87180768 1.7242E-04 6.91
|
|
-231.87180325 1.7168E-04 6.96
|
|
-231.87182739 1.7120E-04 7.01
|
|
-231.87183490 1.7067E-04 7.06
|
|
-231.87182788 1.6992E-04 7.11
|
|
-231.87180973 1.6915E-04 7.16
|
|
-231.87180103 1.6842E-04 7.21
|
|
-231.87179622 1.6760E-04 7.26
|
|
-231.87178825 1.6721E-04 7.31
|
|
-231.87178169 1.6640E-04 7.36
|
|
-231.87178865 1.6580E-04 7.41
|
|
-231.87176213 1.6491E-04 7.46
|
|
-231.87176134 1.6420E-04 7.51
|
|
-231.87177639 1.6389E-04 7.56
|
|
-231.87179557 1.6363E-04 7.61
|
|
-231.87181261 1.6317E-04 7.66
|
|
-231.87180624 1.6250E-04 7.71
|
|
-231.87180906 1.6193E-04 7.76
|
|
-231.87180725 1.6140E-04 7.82
|
|
-231.87179884 1.6071E-04 7.87
|
|
-231.87179948 1.6051E-04 7.92
|
|
-231.87178463 1.5984E-04 7.97
|
|
-231.87178189 1.5939E-04 8.02
|
|
-231.87179341 1.5905E-04 8.07
|
|
-231.87179289 1.5844E-04 8.12
|
|
-231.87180554 1.5805E-04 8.17
|
|
-231.87178355 1.5732E-04 8.22
|
|
-231.87175849 1.5652E-04 8.27
|
|
-231.87176941 1.5598E-04 8.32
|
|
-231.87176324 1.5552E-04 8.37
|
|
-231.87176330 1.5498E-04 8.42
|
|
-231.87177835 1.5443E-04 8.48
|
|
-231.87177846 1.5423E-04 8.53
|
|
-231.87179106 1.5386E-04 8.58
|
|
-231.87178773 1.5338E-04 8.63
|
|
-231.87176503 1.5275E-04 8.68
|
|
-231.87177740 1.5224E-04 8.73
|
|
-231.87178202 1.5175E-04 8.78
|
|
-231.87177544 1.5126E-04 8.83
|
|
-231.87177742 1.5072E-04 8.88
|
|
-231.87177882 1.5030E-04 8.93
|
|
-231.87179032 1.5015E-04 8.98
|
|
-231.87179634 1.4974E-04 9.03
|
|
-231.87178373 1.4920E-04 9.08
|
|
-231.87178755 1.4879E-04 9.13
|
|
-231.87179417 1.4838E-04 9.18
|
|
-231.87178777 1.4783E-04 9.24
|
|
-231.87177541 1.4726E-04 9.29
|
|
-231.87177843 1.4684E-04 9.34
|
|
-231.87176447 1.4632E-04 9.39
|
|
-231.87176167 1.4585E-04 9.44
|
|
-231.87176010 1.4536E-04 9.49
|
|
-231.87175718 1.4483E-04 9.54
|
|
-231.87176180 1.4440E-04 9.59
|
|
-231.87179119 1.4402E-04 9.64
|
|
-231.87179879 1.4364E-04 9.69
|
|
-231.87179556 1.4324E-04 9.74
|
|
-231.87180797 1.4294E-04 9.79
|
|
-231.87181223 1.4253E-04 9.84
|
|
-231.87181335 1.4216E-04 9.90
|
|
-231.87182030 1.4203E-04 9.95
|
|
-231.87181574 1.4162E-04 10.00
|
|
-231.87182444 1.4140E-04 10.05
|
|
-231.87182231 1.4107E-04 10.10
|
|
-231.87182268 1.4065E-04 10.15
|
|
-231.87181571 1.4015E-04 10.20
|
|
-231.87179932 1.3967E-04 10.25
|
|
-231.87180366 1.3953E-04 10.30
|
|
-231.87180650 1.3912E-04 10.35
|
|
-231.87180563 1.3872E-04 10.40
|
|
-231.87181803 1.3857E-04 10.45
|
|
-231.87182818 1.3829E-04 10.50
|
|
-231.87182681 1.3795E-04 10.55
|
|
-231.87184239 1.3780E-04 10.61
|
|
-231.87184421 1.3743E-04 10.66
|
|
-231.87183993 1.3709E-04 10.71
|
|
-231.87184860 1.3683E-04 10.76
|
|
-231.87184179 1.3665E-04 10.81
|
|
-231.87183182 1.3619E-04 10.86
|
|
-231.87183302 1.3596E-04 10.91
|
|
-231.87182852 1.3549E-04 10.96
|
|
-231.87183984 1.3536E-04 11.01
|
|
-231.87183505 1.3496E-04 11.06
|
|
-231.87183199 1.3464E-04 11.11
|
|
-231.87182993 1.3418E-04 11.16
|
|
-231.87183931 1.3388E-04 11.21
|
|
-231.87182436 1.3348E-04 11.27
|
|
-231.87182805 1.3312E-04 11.32
|
|
-231.87184088 1.3289E-04 11.37
|
|
-231.87183268 1.3254E-04 11.42
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