2941 lines
114 KiB
Plaintext
2941 lines
114 KiB
Plaintext
# TZ
|
|
# E(CCSD(T)) Error %
|
|
# ---------------+------------+-------
|
|
-231.80582073 0.1702E-02 0.43
|
|
-231.80568602 0.1182E-02 0.86
|
|
-231.80638784 0.9730E-03 1.28
|
|
-231.80583046 0.8243E-03 1.70
|
|
-231.80564026 0.7246E-03 2.13
|
|
-231.80549184 0.6546E-03 2.55
|
|
-231.80528021 0.5917E-03 2.97
|
|
-231.80533305 0.5513E-03 3.39
|
|
-231.80552546 0.5262E-03 3.81
|
|
-231.80531583 0.4945E-03 4.23
|
|
-231.80535472 0.4705E-03 4.66
|
|
-231.80557527 0.4565E-03 5.08
|
|
-231.80557303 0.4355E-03 5.50
|
|
-231.80548029 0.4202E-03 5.92
|
|
-231.80556655 0.4050E-03 6.34
|
|
-231.80563017 0.3936E-03 6.77
|
|
-231.80566114 0.3827E-03 7.19
|
|
-231.80558699 0.3701E-03 7.61
|
|
-231.80567134 0.3635E-03 8.03
|
|
-231.80560792 0.3524E-03 8.45
|
|
-231.80599656 0.2819E-03 8.87
|
|
-231.80600921 0.2748E-03 9.29
|
|
-231.80602737 0.2682E-03 9.71
|
|
-231.80602047 0.2619E-03 10.13
|
|
-231.80600268 0.2562E-03 10.55
|
|
-231.80605143 0.2532E-03 10.97
|
|
-231.80603473 0.2490E-03 11.39
|
|
-231.80606029 0.2452E-03 11.81
|
|
-231.80608868 0.2406E-03 12.23
|
|
-231.80608311 0.2367E-03 12.65
|
|
-231.80603067 0.2316E-03 13.07
|
|
-231.80602845 0.2276E-03 13.49
|
|
-231.80598091 0.2235E-03 13.91
|
|
-231.80592227 0.2203E-03 14.33
|
|
-231.80586276 0.2164E-03 14.75
|
|
-231.80585569 0.2125E-03 15.17
|
|
-231.80588786 0.2088E-03 15.59
|
|
-231.80580990 0.1836E-03 16.01
|
|
-231.80575077 0.1801E-03 16.43
|
|
-231.80575959 0.1777E-03 16.85
|
|
-231.80577139 0.1757E-03 17.27
|
|
-231.80573497 0.1730E-03 17.69
|
|
-231.80571827 0.1703E-03 18.11
|
|
-231.80570941 0.1679E-03 18.53
|
|
-231.80568515 0.1654E-03 18.95
|
|
-231.80565681 0.1628E-03 19.37
|
|
-231.80563140 0.1606E-03 19.79
|
|
-231.80564907 0.1587E-03 20.21
|
|
-231.80561730 0.1562E-03 20.63
|
|
-231.80558851 0.1539E-03 21.05
|
|
-231.80559825 0.1525E-03 21.48
|
|
-231.80563699 0.1512E-03 21.90
|
|
-231.80562532 0.1326E-03 22.32
|
|
-231.80558771 0.1310E-03 22.74
|
|
-231.80558484 0.1299E-03 23.16
|
|
-231.80559053 0.1284E-03 23.58
|
|
-231.80560391 0.1271E-03 24.00
|
|
-231.80561828 0.1261E-03 24.42
|
|
-231.80562601 0.1249E-03 24.84
|
|
-231.80562503 0.1235E-03 25.26
|
|
-231.80561025 0.1221E-03 25.68
|
|
-231.80561714 0.1209E-03 26.10
|
|
-231.80561468 0.1197E-03 26.52
|
|
-231.80562579 0.1185E-03 26.94
|
|
-231.80561713 0.1103E-03 27.36
|
|
-231.80560273 0.1091E-03 27.78
|
|
-231.80563253 0.1084E-03 28.20
|
|
-231.80564377 0.1075E-03 28.62
|
|
-231.80564167 0.1064E-03 29.04
|
|
-231.80563093 0.1054E-03 29.46
|
|
-231.80563660 0.1049E-03 29.88
|
|
-231.80563212 0.1040E-03 30.30
|
|
-231.80563092 0.1030E-03 30.72
|
|
-231.80563308 0.1021E-03 31.14
|
|
-231.80563106 0.1011E-03 31.56
|
|
-231.80567721 0.9500E-04 31.98
|
|
-231.80566323 0.9423E-04 32.40
|
|
-231.80565084 0.9338E-04 32.82
|
|
-231.80564784 0.9250E-04 33.24
|
|
-231.80565170 0.9174E-04 33.66
|
|
-231.80566332 0.9103E-04 34.08
|
|
-231.80566231 0.9026E-04 34.50
|
|
-231.80567450 0.8967E-04 34.92
|
|
-231.80567643 0.8886E-04 35.34
|
|
-231.80567236 0.8800E-04 35.76
|
|
-231.80570112 0.8340E-04 36.18
|
|
-231.80569928 0.8278E-04 36.60
|
|
-231.80570171 0.8228E-04 37.02
|
|
-231.80568327 0.8151E-04 37.44
|
|
-231.80568723 0.8078E-04 37.86
|
|
-231.80568265 0.8013E-04 38.28
|
|
-231.80569338 0.7963E-04 38.69
|
|
-231.80567324 0.7899E-04 39.11
|
|
-231.80563524 0.7452E-04 39.53
|
|
-231.80564097 0.7398E-04 39.95
|
|
-231.80565289 0.7357E-04 40.37
|
|
-231.80564818 0.7296E-04 40.79
|
|
-231.80565600 0.7251E-04 41.21
|
|
-231.80565207 0.7194E-04 41.63
|
|
-231.80566001 0.7143E-04 42.05
|
|
-231.80566004 0.7083E-04 42.47
|
|
-231.80564267 0.6744E-04 42.89
|
|
-231.80563415 0.6689E-04 43.31
|
|
-231.80563791 0.6641E-04 43.72
|
|
-231.80563744 0.6596E-04 44.14
|
|
-231.80563826 0.6551E-04 44.56
|
|
-231.80563215 0.6500E-04 44.98
|
|
-231.80563720 0.6456E-04 45.40
|
|
-231.80563619 0.6246E-04 45.82
|
|
-231.80563835 0.6198E-04 46.24
|
|
-231.80564409 0.6157E-04 46.66
|
|
-231.80563762 0.6119E-04 47.08
|
|
-231.80563979 0.6080E-04 47.50
|
|
-231.80565249 0.6042E-04 47.92
|
|
-231.80565287 0.6003E-04 48.34
|
|
-231.80566663 0.5788E-04 48.76
|
|
-231.80567701 0.5766E-04 49.18
|
|
-231.80567437 0.5721E-04 49.60
|
|
-231.80567603 0.5686E-04 50.02
|
|
-231.80567932 0.5655E-04 50.44
|
|
-231.80568558 0.5616E-04 50.86
|
|
-231.80568611 0.5583E-04 51.28
|
|
-231.80568801 0.5329E-04 51.70
|
|
-231.80569324 0.5295E-04 52.12
|
|
-231.80569806 0.5258E-04 52.53
|
|
-231.80569919 0.5219E-04 52.95
|
|
-231.80569441 0.5179E-04 53.37
|
|
-231.80569178 0.5145E-04 53.79
|
|
-231.80570274 0.4828E-04 54.21
|
|
-231.80571023 0.4804E-04 54.64
|
|
-231.80570955 0.4772E-04 55.05
|
|
-231.80571522 0.4742E-04 55.47
|
|
-231.80571110 0.4711E-04 55.89
|
|
-231.80569718 0.4400E-04 56.31
|
|
-231.80570477 0.4381E-04 56.73
|
|
-231.80569947 0.4350E-04 57.15
|
|
-231.80569318 0.4321E-04 57.56
|
|
-231.80569576 0.4290E-04 57.98
|
|
-231.80570782 0.4050E-04 58.40
|
|
-231.80570906 0.4027E-04 58.82
|
|
-231.80570963 0.4000E-04 59.24
|
|
-231.80570842 0.3974E-04 59.66
|
|
-231.80570764 0.3947E-04 60.08
|
|
-231.80571662 0.3712E-04 60.50
|
|
-231.80571952 0.3690E-04 60.92
|
|
-231.80572084 0.3668E-04 61.34
|
|
-231.80571920 0.3644E-04 61.76
|
|
-231.80572058 0.3620E-04 62.18
|
|
-231.80572094 0.3389E-04 62.59
|
|
-231.80572010 0.3366E-04 63.01
|
|
-231.80572148 0.3347E-04 63.43
|
|
-231.80572100 0.3327E-04 63.85
|
|
-231.80571891 0.3128E-04 64.27
|
|
-231.80571950 0.3106E-04 64.68
|
|
-231.80571796 0.3086E-04 65.10
|
|
-231.80571719 0.3064E-04 65.52
|
|
-231.80570329 0.2833E-04 65.94
|
|
-231.80570411 0.2819E-04 66.36
|
|
-231.80570353 0.2802E-04 66.78
|
|
-231.80570459 0.2786E-04 67.20
|
|
-231.80570001 0.2628E-04 67.61
|
|
-231.80570281 0.2612E-04 68.03
|
|
-231.80570545 0.2596E-04 68.45
|
|
-231.80570837 0.2583E-04 68.87
|
|
-231.80571420 0.2446E-04 69.29
|
|
-231.80571712 0.2430E-04 69.70
|
|
-231.80571366 0.2411E-04 70.12
|
|
-231.80572181 0.2295E-04 70.54
|
|
-231.80572527 0.2282E-04 70.96
|
|
-231.80572548 0.2266E-04 71.38
|
|
-231.80572717 0.2159E-04 71.79
|
|
-231.80572893 0.2147E-04 72.21
|
|
-231.80573143 0.2133E-04 72.63
|
|
-231.80573576 0.2039E-04 73.04
|
|
-231.80573648 0.2025E-04 73.46
|
|
-231.80573447 0.2010E-04 73.88
|
|
-231.80573276 0.1929E-04 74.30
|
|
-231.80573004 0.1914E-04 74.71
|
|
-231.80572435 0.1824E-04 75.13
|
|
-231.80572626 0.1812E-04 75.54
|
|
-231.80572718 0.1800E-04 75.96
|
|
-231.80573168 0.1727E-04 76.38
|
|
-231.80573042 0.1717E-04 76.80
|
|
-231.80572534 0.1637E-04 77.21
|
|
-231.80572609 0.1626E-04 77.63
|
|
-231.80572710 0.1562E-04 78.05
|
|
-231.80572948 0.1551E-04 78.47
|
|
-231.80572869 0.1540E-04 78.89
|
|
-231.80573529 0.1483E-04 79.30
|
|
-231.80573552 0.1473E-04 79.72
|
|
-231.80573496 0.1396E-04 80.14
|
|
-231.80573536 0.1339E-04 80.55
|
|
-231.80573698 0.1330E-04 80.97
|
|
-231.80573519 0.1268E-04 81.39
|
|
-231.80573370 0.1258E-04 81.81
|
|
-231.80573230 0.1201E-04 82.23
|
|
-231.80573221 0.1192E-04 82.64
|
|
-231.80572889 0.1129E-04 83.06
|
|
-231.80573070 0.1087E-04 83.48
|
|
-231.80573069 0.1079E-04 83.90
|
|
-231.80572791 0.1030E-04 84.32
|
|
-231.80572916 0.9864E-05 84.73
|
|
-231.80573030 0.9504E-05 85.15
|
|
-231.80573409 0.9133E-05 85.57
|
|
-231.80573446 0.9056E-05 85.99
|
|
-231.80573537 0.8694E-05 86.40
|
|
-231.80573086 0.8322E-05 86.82
|
|
-231.80573012 0.7984E-05 87.24
|
|
-231.80572517 0.7645E-05 87.65
|
|
-231.80572484 0.7265E-05 88.07
|
|
-231.80572223 0.6877E-05 88.49
|
|
-231.80572365 0.6538E-05 88.90
|
|
-231.80572196 0.6240E-05 89.32
|
|
-231.80572052 0.5931E-05 89.74
|
|
-231.80572150 0.5322E-05 90.16
|
|
-231.80572299 0.5070E-05 90.57
|
|
-231.80572435 0.4825E-05 90.99
|
|
-231.80572740 0.4575E-05 91.41
|
|
-231.80572812 0.4136E-05 91.83
|
|
-231.80572667 0.3904E-05 92.25
|
|
-231.80572641 0.3526E-05 92.66
|
|
-231.80572734 0.3352E-05 93.08
|
|
-231.80572923 0.2997E-05 93.50
|
|
-231.80572857 0.2716E-05 93.92
|
|
-231.80572984 0.2452E-05 94.33
|
|
-231.80572846 0.2219E-05 94.75
|
|
-231.80572965 0.2026E-05 95.17
|
|
-231.80572998 0.1864E-05 95.58
|
|
-231.80573034 0.1634E-05 96.00
|
|
-231.80573038 0.1455E-05 96.42
|
|
-231.80572994 0.1339E-05 96.84
|
|
-231.80573009 0.1191E-05 97.26
|
|
-231.80573022 0.1077E-05 97.68
|
|
-231.80573054 0.9794E-06 98.10
|
|
-231.80573088 0.8814E-06 98.52
|
|
-231.80573038 0.8139E-06 98.95
|
|
-231.80573031 0.4206E-06 99.38
|
|
-231.80572937 0.2185E-06 99.82
|
|
|
|
|
|
|
|
# QZ
|
|
# E(CCSD(T)) Error %
|
|
# ---------------+------------+--------
|
|
-231.86796779 2.6836E-03 0.03
|
|
-231.86886286 1.8460E-03 0.07
|
|
-231.87145639 1.9301E-03 0.11
|
|
-231.87075938 1.5868E-03 0.14
|
|
-231.87070761 1.3919E-03 0.18
|
|
-231.87014076 1.2415E-03 0.22
|
|
-231.86998195 1.1212E-03 0.26
|
|
-231.87031548 1.1298E-03 0.29
|
|
-231.86975069 1.0317E-03 0.33
|
|
-231.87053412 1.0791E-03 0.37
|
|
-231.87024201 1.0025E-03 0.41
|
|
-231.87035522 9.4720E-04 0.44
|
|
-231.87031036 9.0148E-04 0.48
|
|
-231.87035796 8.8609E-04 0.52
|
|
-231.87061273 8.6571E-04 0.56
|
|
-231.87057305 8.3230E-04 0.59
|
|
-231.87068112 7.9982E-04 0.63
|
|
-231.87098298 7.9180E-04 0.67
|
|
-231.87099339 7.6195E-04 0.71
|
|
-231.87125113 7.6087E-04 0.74
|
|
-231.87125943 7.3521E-04 0.78
|
|
-231.87096228 7.0808E-04 0.82
|
|
-231.87138541 7.3241E-04 0.86
|
|
-231.87131808 7.0886E-04 0.89
|
|
-231.87132724 6.9423E-04 0.93
|
|
-231.87144287 6.8407E-04 0.97
|
|
-231.87141648 6.6925E-04 1.01
|
|
-231.87147973 6.7410E-04 1.04
|
|
-231.87144384 6.6019E-04 1.08
|
|
-231.87133886 6.4340E-04 1.12
|
|
-231.87156346 6.5768E-04 1.16
|
|
-231.87152240 6.4657E-04 1.19
|
|
-231.87147831 6.3193E-04 1.23
|
|
-231.87154890 6.2098E-04 1.27
|
|
-231.87148454 6.0846E-04 1.31
|
|
-231.87144628 5.9735E-04 1.34
|
|
-231.87166943 6.0668E-04 1.38
|
|
-231.87152637 5.9536E-04 1.42
|
|
-231.87157657 5.8710E-04 1.46
|
|
-231.87162240 5.7884E-04 1.49
|
|
-231.87168111 5.7208E-04 1.53
|
|
-231.87183074 5.7936E-04 1.57
|
|
-231.87178380 5.6950E-04 1.60
|
|
-231.87169672 5.6023E-04 1.64
|
|
-231.87164677 5.5401E-04 1.68
|
|
-231.87174774 5.4759E-04 1.72
|
|
-231.87186785 5.4364E-04 1.75
|
|
-231.87186102 5.3540E-04 1.79
|
|
-231.87190724 5.3443E-04 1.83
|
|
-231.87185060 5.2657E-04 1.87
|
|
-231.87180216 5.2020E-04 1.90
|
|
-231.87179702 5.1390E-04 1.94
|
|
-231.87174977 5.0648E-04 1.98
|
|
-231.87167784 4.9998E-04 2.01
|
|
-231.87186545 4.9835E-04 2.05
|
|
-231.87185211 4.9188E-04 2.09
|
|
-231.87179861 4.8563E-04 2.13
|
|
-231.87183432 4.8094E-04 2.16
|
|
-231.87176459 4.7523E-04 2.20
|
|
-231.87179828 4.7008E-04 2.24
|
|
-231.87179112 4.6381E-04 2.27
|
|
-231.87187841 4.6788E-04 2.31
|
|
-231.87185923 4.6379E-04 2.35
|
|
-231.87191166 4.6038E-04 2.39
|
|
-231.87187308 4.5490E-04 2.42
|
|
-231.87192993 4.5143E-04 2.46
|
|
-231.87190006 4.4666E-04 2.50
|
|
-231.87188932 4.4299E-04 2.54
|
|
-231.87195169 4.4416E-04 2.57
|
|
-231.87188769 4.3916E-04 2.61
|
|
-231.87182655 4.3451E-04 2.65
|
|
-231.87179113 4.3166E-04 2.69
|
|
-231.87176277 4.2751E-04 2.72
|
|
-231.87182093 4.2503E-04 2.76
|
|
-231.87181280 4.2286E-04 2.80
|
|
-231.87185984 4.2070E-04 2.84
|
|
-231.87183462 4.1651E-04 2.87
|
|
-231.87184208 4.1289E-04 2.91
|
|
-231.87186506 4.1078E-04 2.95
|
|
-231.87177854 4.0659E-04 2.98
|
|
-231.87178424 4.0383E-04 3.02
|
|
-231.87171611 3.9949E-04 3.06
|
|
-231.87177159 3.9701E-04 3.10
|
|
-231.87177777 3.9439E-04 3.13
|
|
-231.87175811 3.9285E-04 3.17
|
|
-231.87177615 3.8973E-04 3.21
|
|
-231.87170243 3.8649E-04 3.24
|
|
-231.87176338 3.8466E-04 3.28
|
|
-231.87181963 3.8323E-04 3.32
|
|
-231.87177304 3.8039E-04 3.36
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