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linminhtoo/gist:b6333f4804559a3c7b8462d3d49f3e86 Secret

Created March 30, 2023 07:27
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frag49_nonconverged_GFN1xTB_30Mar23_log
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gistfile1.txt
##################################################
frag_idx: 49
num atoms in frag: 66
------------------------------------------------------------
cycle total energy energy error density error
------------------------------------------------------------
1 -112.6008542717 -1.1367737E+02 6.5580277E-01
2 -114.1436144400 -1.5427602E+00 3.5159008E-01
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41 -113.3208471781 8.6033321E-01 1.2393035E-01
42 -114.1034521087 -7.8260493E-01 6.9707276E-02
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45 -113.3213888469 8.5989291E-01 1.2380739E-01
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47 -114.1694402688 -6.7233159E-02 3.3730452E-02
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49 -113.3211425999 8.6035970E-01 1.2386473E-01
50 -114.1016522881 -7.8050969E-01 7.0433092E-02
51 -114.1696040623 -6.7951774E-02 3.3594196E-02
52 -114.1816468356 -1.2042773E-02 2.1228705E-02
53 -113.3212356367 8.6041120E-01 1.2384623E-01
54 -114.1012617475 -7.8002611E-01 7.0589865E-02
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57 -113.3212116797 8.6058117E-01 1.2385392E-01
58 -114.1011047516 -7.7989307E-01 7.0653799E-02
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91 -114.1706544176 -7.1644444E-02 3.2698815E-02
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97 -113.3225688116 8.5999111E-01 1.2355572E-01
98 -114.0987250161 -7.7615620E-01 7.1596474E-02
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100 -114.1825845184 -1.1756249E-02 1.9956942E-02
101 -113.3229947995 8.5958972E-01 1.2346398E-01
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103 -114.1708355062 -7.3693692E-02 3.2541153E-02
104 -114.1826906784 -1.1855172E-02 1.9814097E-02
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107 -114.1710584678 -7.1509996E-02 3.2347921E-02
108 -114.1826238486 -1.1565381E-02 1.9903276E-02
109 -113.3239342376 8.5868961E-01 1.2327315E-01
110 -114.0933765956 -7.6944236E-01 7.3661759E-02
111 -114.1708076723 -7.7431077E-02 3.2563984E-02
112 -114.1829369932 -1.2129321E-02 1.9495569E-02
113 -113.3216404911 8.6129650E-01 1.2375775E-01
114 -114.1063217112 -7.8468122E-01 6.8553259E-02
115 -114.1715941719 -6.5272461E-02 3.1878819E-02
116 -114.1823917858 -1.0797614E-02 2.0217743E-02
117 -113.3353031166 8.4708867E-01 1.2199484E-01
118 -114.0714763828 -7.3617327E-01 8.1556585E-02
119 -114.1694426338 -9.7966251E-02 3.3720439E-02
120 -114.1852573711 -1.5814737E-02 1.7703641E-02
121 -113.3165583184 8.6869905E-01 1.2487234E-01
122 -114.1375195413 -8.2096122E-01 5.4249961E-02
123 -114.1735562961 -3.6036755E-02 3.0102388E-02
124 -114.1811737279 -7.6174318E-03 2.1841726E-02
125 -114.2028084472 -2.1634719E-02 2.9381564E-03
126 -114.1790538987 2.3754548E-02 2.4397565E-02
127 -113.3692462613 8.0980764E-01 1.1925235E-01
128 -114.0747411564 -7.0549490E-01 8.0412460E-02
129 -114.1709278651 -9.6186709E-02 3.2431856E-02
130 -113.5855143283 5.8541354E-01 1.0220181E-01
131 -114.0945612585 -5.0904693E-01 7.3180709E-02
132 -114.1738577959 -7.9296537E-02 2.9787647E-02
133 -113.4278357085 7.4602209E-01 1.1483747E-01
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135 -114.1716159996 -8.7215013E-02 3.1841690E-02
136 -114.2032940217 -3.1678022E-02 9.5596559E-04
137 -114.1814980281 2.1795994E-02 2.1394943E-02
138 -113.3160106658 8.6548736E-01 1.2502952E-01
139 -114.1310138781 -8.1500321E-01 5.7524544E-02
140 -114.1744291953 -4.3415317E-02 2.9263025E-02
141 -114.1829237817 -8.4945864E-03 1.9504412E-02
142 -113.3260487081 8.5687507E-01 1.2293262E-01
143 -114.0997096445 -7.7366094E-01 7.1196395E-02
144 -114.1710736133 -7.1363969E-02 3.2322604E-02
145 -114.1829139433 -1.1840330E-02 1.9513515E-02
146 -113.3211540100 8.6175993E-01 1.2387811E-01
147 -114.1134283790 -7.9227437E-01 6.5566237E-02
148 -114.1719403870 -5.8512008E-02 3.1566101E-02
149 -114.1823387102 -1.0398323E-02 2.0285152E-02
150 -113.3382391428 8.4409957E-01 1.2175524E-01
------------------------------------------------------------
total: 14.909 sec
##################################################
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