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Refactor s_eq15()
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briling committed Aug 19, 2019
1 parent 30c1d73 commit 368d23a
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Showing 16 changed files with 177 additions and 184 deletions.
26 changes: 13 additions & 13 deletions mol/CH3.x.out
View file
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@

v180708
v190302
conv:1.000000e-08
it:32,8

Expand Down Expand Up @@ -27,24 +27,24 @@ converged
alpha:
e: -1.0362478788 -0.5706095933 -0.5706095924 -0.3822598008 0.3056358640 0.3571493669 0.3571493684
N atom l m 1 (o) 2 (o) 3 (o) 4 (o) 5 (v) 6 (v) 7 (v)
1 1 0 0 0.8383398485 0.0000000000 -0.0000000000 0.0000000000 -0.5451479600 0.0000000024 -0.0000000000
2 1 1 -1 -0.0000000001 0.0000002113 0.7249744167 0.0000000000 -0.0000000031 -0.6887757946 0.0000000581
1 1 0 0 0.8383398485 -0.0000000000 -0.0000000000 0.0000000000 -0.5451479600 0.0000000024 -0.0000000000
2 1 1 -1 -0.0000000001 -0.0000002484 0.7249744167 0.0000000000 -0.0000000031 -0.6887757946 0.0000000346
3 1 1 0 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000
4 1 1 1 -0.0000000000 0.7249744165 -0.0000002113 0.0000000000 0.0000000000 -0.0000000581 -0.6887757947
5 2 0 0 0.3147413211 0.0000001639 0.5623830817 0.0000000000 0.4840157392 0.5919391307 -0.0000000499
6 3 0 0 0.3147413217 -0.4870381171 -0.2811913983 0.0000000000 0.4840157362 -0.2959696112 -0.5126343012
7 4 0 0 0.3147413217 0.4870379532 -0.2811916822 0.0000000000 0.4840157362 -0.2959695248 0.5126343511
4 1 1 1 -0.0000000000 0.7249744165 0.0000002484 0.0000000000 -0.0000000000 -0.0000000346 -0.6887757947
5 2 0 0 0.3147413211 -0.0000001927 0.5623830817 0.0000000000 0.4840157392 0.5919391307 -0.0000000298
6 3 0 0 0.3147413217 -0.4870379388 -0.2811917071 0.0000000000 0.4840157362 -0.2959695938 -0.5126343112
7 4 0 0 0.3147413217 0.4870381315 -0.2811913733 0.0000000000 0.4840157362 -0.2959695423 0.5126343410

beta:
e: -0.9770078295 -0.5677129137 -0.5677129128 0.1031710282 0.3176980708 0.3635517589 0.3635517604
N atom l m 1 (o) 2 (o) 3 (o) 4 (v) 5 (v) 6 (v) 7 (v)
1 1 0 0 0.8008914381 -0.0000000000 -0.0000000000 0.0000000000 -0.5988095727 0.0000000028 0.0000000000
2 1 1 -1 -0.0000000001 -0.0000002011 0.6810189463 0.0000000000 -0.0000000035 -0.7322657952 0.0000000481
1 1 0 0 0.8008914381 -0.0000000000 -0.0000000000 0.0000000000 -0.5988095727 0.0000000028 -0.0000000000
2 1 1 -1 -0.0000000001 -0.0000001814 0.6810189463 0.0000000000 -0.0000000035 -0.7322657952 0.0000000528
3 1 1 0 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000
4 1 1 1 0.0000000000 0.6810189464 0.0000002011 0.0000000000 -0.0000000000 -0.0000000481 -0.7322657951
5 2 0 0 0.3457228676 -0.0000001766 0.5978925185 0.0000000000 0.4623948894 0.5560496394 -0.0000000366
6 3 0 0 0.3457228682 -0.5177900211 -0.2989464115 0.0000000000 0.4623948864 -0.2780248541 -0.4815530968
7 4 0 0 0.3457228682 0.5177901976 -0.2989461057 0.0000000000 0.4623948864 -0.2780247908 0.4815531334
4 1 1 1 0.0000000000 0.6810189464 0.0000001814 0.0000000000 0.0000000000 -0.0000000528 -0.7322657951
5 2 0 0 0.3457228676 -0.0000001593 0.5978925185 0.0000000000 0.4623948894 0.5560496394 -0.0000000401
6 3 0 0 0.3457228682 -0.5177900297 -0.2989463965 0.0000000000 0.4623948864 -0.2780248572 -0.4815530951
7 4 0 0 0.3457228682 0.5177901890 -0.2989461206 0.0000000000 0.4623948864 -0.2780247878 0.4815531351

charges:
1( 6) -0.322990
Expand Down
18 changes: 9 additions & 9 deletions mol/CH4.x.out
View file
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@

v180708
v190302
conv:1.000000e-08
it:32,8

Expand All @@ -12,7 +12,7 @@ it:32,8
it 4 E = -40.4060101366 dE = -0.0000007780 dD = 3.13e-04 Rmax = 5.29e-05
it 5 E = -40.4060101559 dE = -0.0000000193 dD = 3.21e-05 Rmax = 4.95e-08
it 6 E = -40.4060101559 dE = -0.0000000000 dD = 3.03e-08 Rmax = 1.70e-13
it 7 E = -40.4060101559 dE = 0.0000000000 dD = 1.12e-13 Rmax = 2.11e-14
it 7 E = -40.4060101559 dE = -0.0000000000 dD = 1.13e-13 Rmax = 2.15e-14
converged

(E0 = -23.8356998591)
Expand All @@ -25,13 +25,13 @@ converged
e: -1.0761626534 -0.5444896186 -0.5444896186 -0.5444896186 0.3399424597 0.3399424597 0.3399424597 0.3716867990
N atom l m 1 (o) 2 (o) 3 (o) 4 (o) 5 (v) 6 (v) 7 (v) 8 (v)
1 1 0 0 0.7943986286 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.6073967557
2 1 1 -1 0.0000000000 0.6706473904 -0.1700660373 -0.0955949411 0.4986553143 0.4421280489 -0.2608388272 0.0000000000
3 1 1 0 0.0000000000 0.1442339325 0.6626666923 -0.1670275419 0.1236017103 0.2495350072 0.6592618033 0.0000000000
4 1 1 1 0.0000000000 0.1313675094 0.1406384370 0.6714105894 0.4982336025 -0.5044068758 0.0975100449 0.0000000000
5 2 0 0 0.3036983779 0.4847850786 0.3244229768 0.2094315655 -0.5467695863 -0.0913760292 -0.2420021071 0.3971993143
6 3 0 0 0.3036983779 -0.3369963450 0.3545758521 -0.3805756816 0.4261409003 -0.1521568472 -0.4014022995 0.3971993143
7 4 0 0 0.3036983779 0.2023911414 -0.4986804754 -0.3073825472 0.0601085589 -0.3401173980 0.4965669097 0.3971993143
8 5 0 0 0.3036983779 -0.3501798749 -0.1803183535 0.4785266633 0.0605201271 0.5836502744 0.1468374969 0.3971993143
2 1 1 -1 0.0000000000 0.6706473816 -0.1700660373 -0.0955950031 0.4986552207 0.4421281545 -0.2608388272 0.0000000000
3 1 1 0 0.0000000000 0.1442339170 0.6626666923 -0.1670275552 0.1236016575 0.2495350334 0.6592618033 0.0000000000
4 1 1 1 0.0000000000 0.1313675716 0.1406384370 0.6714105773 0.4982337093 -0.5044067703 0.0975100449 0.0000000000
5 2 0 0 0.3036983779 0.4847850980 0.3244229768 0.2094315207 -0.5467695670 -0.0913761450 -0.2420021071 0.3971993143
6 3 0 0 0.3036983779 -0.3369963802 0.3545758521 -0.3805756505 0.4261409326 -0.1521567569 -0.4014022995 0.3971993143
7 4 0 0 0.3036983779 0.2023911129 -0.4986804754 -0.3073825659 0.0601086309 -0.3401173853 0.4965669097 0.3971993143
8 5 0 0 0.3036983779 -0.3501798307 -0.1803183535 0.4785266957 0.0605200035 0.5836502872 0.1468374969 0.3971993143

charges:
1( 6) -0.189111
Expand Down
4 changes: 2 additions & 2 deletions mol/H2O.x.out
View file
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@

v180708
v190302
conv:1.000000e-08
it:32,8

Expand All @@ -13,7 +13,7 @@ it:32,8
it 5 E = -76.2843334269 dE = -0.0000020419 dD = 6.35e-04 Rmax = 6.00e-05
it 6 E = -76.2843334640 dE = -0.0000000371 dD = 8.17e-05 Rmax = 1.91e-07
it 7 E = -76.2843334640 dE = -0.0000000000 dD = 2.35e-07 Rmax = 2.48e-10
it 8 E = -76.2843334640 dE = 0.0000000000 dD = 3.89e-10 Rmax = 2.61e-14
it 8 E = -76.2843334640 dE = 0.0000000000 dD = 3.89e-10 Rmax = 2.60e-14
converged

(E0 = -55.8606420720)
Expand Down
4 changes: 2 additions & 2 deletions mol/H3COH.field.x.out
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@

v180708
v190302
conv:1.000000e-08
it:32,8
field:1.000000e-02,2.000000e-02,3.000000e-02
Expand All @@ -17,7 +17,7 @@ field:1.000000e-02,2.000000e-02,3.000000e-02
it 8 E = -115.5065905072 dE = -0.0000000002 dD = 2.96e-06 Rmax = 3.76e-07
it 9 E = -115.5065905072 dE = -0.0000000000 dD = 4.65e-07 Rmax = 4.28e-08
it 10 E = -115.5065905072 dE = -0.0000000000 dD = 5.15e-08 Rmax = 6.52e-09
it 11 E = -115.5065905072 dE = -0.0000000000 dD = 6.35e-09 Rmax = 1.84e-09
it 11 E = -115.5065905072 dE = 0.0000000000 dD = 6.35e-09 Rmax = 1.84e-09
converged

(E0 = -71.0594236589)
Expand Down
8 changes: 4 additions & 4 deletions mol/H3COH.grad.x.out
View file
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@

v181013
v190302
conv:1.000000e-08
it:32,8

Expand All @@ -18,7 +18,7 @@ it:32,8
it 10 E = -115.4516944641 dE = -0.0000000000 dD = 1.33e-07 Rmax = 1.54e-08
it 11 E = -115.4516944641 dE = -0.0000000000 dD = 1.50e-08 Rmax = 7.64e-09
it 12 E = -115.4516944641 dE = 0.0000000000 dD = 1.02e-08 Rmax = 1.81e-09
it 13 E = -115.4516944641 dE = -0.0000000000 dD = 1.20e-09 Rmax = 1.07e-09
it 13 E = -115.4516944641 dE = 0.0000000000 dD = 1.20e-09 Rmax = 1.07e-09
converged

(E0 = -72.2973996683)
Expand Down Expand Up @@ -59,7 +59,7 @@ bonds:
2( 8) 6( 1) 0.915901


TIME: 0.03 sec (0.00 min)
TIME: 0.01 sec (0.00 min)

G=-1.17121834e-02 -5.41268502e-02 -1.89437019e-02
2.05931968e-02 6.20830315e-02 3.19883183e-02
Expand All @@ -68,5 +68,5 @@ TIME: 0.03 sec (0.00 min)
-4.68297145e-04 -1.33072898e-03 -1.87723409e-03
-7.00469987e-03 -1.33513985e-02 -1.08658204e-02

TIME: 0.15 sec (0.00 min)
TIME: 0.04 sec (0.00 min)

20 changes: 10 additions & 10 deletions mol/H3COH.x.out
View file
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@

v180708
v190302
conv:1.000000e-08
it:32,8

Expand Down Expand Up @@ -29,17 +29,17 @@ converged
e: -1.5205190212 -0.9775041158 -0.6734126335 -0.6154222842 -0.5806618573 -0.4772149623 -0.4224612396 0.2943499934 0.3043872248 0.3273074827 0.3394143538 0.3515136347
N atom l m 1 (o) 2 (o) 3 (o) 4 (o) 5 (o) 6 (o) 7 (o) 8 (v) 9 (v) 10 (v) 11 (v) 12 (v)
1 1 0 0 0.4337932855 0.6433185611 -0.0378970664 -0.0000000000 -0.0231388426 0.0303605934 -0.0000000000 -0.0128188401 0.1992191758 -0.0000000000 -0.5586866677 -0.2075761540
2 1 1 -1 0.1376036602 -0.2059479843 0.1746516343 0.0000000000 -0.5106450709 0.0839988274 0.0000000000 0.0975667301 0.7681527079 -0.0000000000 0.1851411169 -0.0804872229
3 1 1 0 0.0000000000 -0.0000000000 -0.0000000000 0.6396069448 0.0000000000 0.0000000000 -0.2558886839 -0.0000000000 0.0000000000 0.7248613230 -0.0000000000 0.0000000000
2 1 1 -1 0.1376036602 -0.2059479843 0.1746516343 0.0000000000 -0.5106450709 0.0839988274 0.0000000000 0.0975667301 0.7681527079 0.0000000000 0.1851411169 -0.0804872229
3 1 1 0 0.0000000000 -0.0000000000 -0.0000000000 0.6396069448 0.0000000000 0.0000000000 -0.2558886839 0.0000000000 0.0000000000 0.7248613230 -0.0000000000 0.0000000000
4 1 1 1 0.0203601598 -0.0248143506 0.4731308933 -0.0000000000 0.3064642095 0.3912950443 0.0000000000 0.4628028097 -0.1004361041 0.0000000000 0.1173741898 -0.5385482283
5 2 0 0 0.8031844610 -0.3821965782 0.1915652764 0.0000000000 0.0876827455 -0.2415906235 -0.0000000000 -0.2269350395 -0.2055447763 -0.0000000000 0.1019816199 -0.0438238625
6 2 1 -1 -0.0801459289 -0.2629868728 -0.4224749877 -0.0000000000 0.5895102512 -0.1919374204 -0.0000000000 -0.1286556139 0.4466125363 -0.0000000000 -0.0696708717 -0.3750973940
7 2 1 0 -0.0000000000 0.0000000000 -0.0000000000 0.4957712973 0.0000000000 -0.0000000000 0.8579612016 0.0000000000 -0.0000000000 -0.1345860222 0.0000000000 -0.0000000000
8 2 1 1 -0.1311459878 0.0749393185 0.4867562616 -0.0000000000 0.2441818625 -0.6592172831 -0.0000000000 0.3237916291 0.1908913304 0.0000000000 -0.1419407363 0.2909179783
5 2 0 0 0.8031844610 -0.3821965782 0.1915652764 0.0000000000 0.0876827455 -0.2415906235 -0.0000000000 -0.2269350395 -0.2055447763 0.0000000000 0.1019816199 -0.0438238625
6 2 1 -1 -0.0801459289 -0.2629868728 -0.4224749877 -0.0000000000 0.5895102512 -0.1919374204 -0.0000000000 -0.1286556139 0.4466125363 0.0000000000 -0.0696708717 -0.3750973940
7 2 1 0 -0.0000000000 0.0000000000 -0.0000000000 0.4957712973 0.0000000000 -0.0000000000 0.8579612016 -0.0000000000 -0.0000000000 -0.1345860222 0.0000000000 -0.0000000000
8 2 1 1 -0.1311459878 0.0749393185 0.4867562616 -0.0000000000 0.2441818625 -0.6592172831 -0.0000000000 0.3237916291 0.1908913304 -0.0000000000 -0.1419407363 0.2909179783
9 3 0 0 0.1226240804 0.2951877053 -0.2454903960 0.4153996732 -0.0397892326 -0.2345480496 -0.3149790136 0.2298640304 -0.0402224899 -0.4777356304 0.4626049035 -0.1118366242
10 4 0 0 0.1178480827 0.3118126105 0.1925056475 -0.0000000000 0.4558165389 0.3594926524 0.0000000000 -0.3164986610 0.2768272148 -0.0000000000 0.3809399099 0.4392068904
10 4 0 0 0.1178480827 0.3118126105 0.1925056475 -0.0000000000 0.4558165389 0.3594926524 0.0000000000 -0.3164986610 0.2768272148 0.0000000000 0.3809399099 0.4392068904
11 5 0 0 0.1226240804 0.2951877053 -0.2454903960 -0.4153996732 -0.0397892326 -0.2345480496 0.3149790136 0.2298640304 -0.0402224899 0.4777356304 0.4626049035 -0.1118366242
12 6 0 0 0.2824617901 -0.2252998374 -0.3667482173 -0.0000000000 0.1378964412 0.2643419156 0.0000000000 0.6303894227 0.0463228828 0.0000000000 -0.1768954818 0.4639292440
12 6 0 0 0.2824617901 -0.2252998374 -0.3667482173 -0.0000000000 0.1378964412 0.2643419156 0.0000000000 0.6303894227 0.0463228828 -0.0000000000 -0.1768954818 0.4639292440

charges:
1( 6) +0.177826
Expand All @@ -57,5 +57,5 @@ bonds:
2( 8) 6( 1) 0.899787


TIME: 0.01 sec (0.00 min)
TIME: 0.00 sec (0.00 min)

18 changes: 9 additions & 9 deletions mol/H6B2.x.out
View file
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@

v180708
v190302
conv:1.000000e-08
it:32,8

Expand Down Expand Up @@ -28,19 +28,19 @@ converged
e: -1.0848120614 -0.6593212678 -0.5697457701 -0.5517206119 -0.5137523360 -0.4657274843 0.1114320097 0.2197864481 0.2576007847 0.2599511076 0.2993996702 0.3069381525 0.3344588966 0.3732494223
N atom l m 1 (o) 2 (o) 3 (o) 4 (o) 5 (o) 6 (o) 7 (v) 8 (v) 9 (v) 10 (v) 11 (v) 12 (v) 13 (v) 14 (v)
1 1 0 0 0.5345945674 -0.4496544344 0.0000000000 -0.0000000000 0.0941110247 0.0000000000 0.0000000000 -0.1325894354 0.0000000000 -0.5447118330 -0.0000000000 -0.4333264418 0.0331648702 -0.0000000000
2 1 1 -1 -0.0000000000 0.0000000000 0.0000000000 -0.4810858921 -0.0000000000 0.4206933037 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.5182242414 -0.0000000000 -0.0000000000 -0.5683459723
3 1 1 0 0.0000000000 -0.0000000000 0.4567694936 0.0000000000 -0.0000000000 0.0000000000 -0.7071067812 -0.0000000000 0.5397792417 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
4 1 1 1 0.1455919807 0.2465334530 -0.0000000000 0.0000000000 -0.4820861993 -0.0000000000 -0.0000000000 -0.4487305275 -0.0000000000 -0.1644216631 -0.0000000000 0.2122187204 0.6420177359 -0.0000000000
2 1 1 -1 -0.0000000000 0.0000000000 0.0000000000 -0.4810858921 -0.0000000000 0.4206933037 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.5182242414 0.0000000000 -0.0000000000 -0.5683459723
3 1 1 0 0.0000000000 -0.0000000000 0.4567694936 0.0000000000 -0.0000000000 0.0000000000 -0.7071067812 0.0000000000 0.5397792417 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
4 1 1 1 0.1455919807 0.2465334530 -0.0000000000 0.0000000000 -0.4820861993 -0.0000000000 0.0000000000 -0.4487305275 0.0000000000 -0.1644216631 -0.0000000000 0.2122187204 0.6420177359 -0.0000000000
5 2 0 0 0.5345945674 0.4496544344 0.0000000000 0.0000000000 0.0941110247 0.0000000000 -0.0000000000 -0.1325894354 -0.0000000000 0.5447118330 0.0000000000 -0.4333264418 -0.0331648702 0.0000000000
6 2 1 -1 0.0000000000 0.0000000000 0.0000000000 -0.4810858921 0.0000000000 -0.4206933037 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.5182242414 0.0000000000 0.0000000000 0.5683459723
7 2 1 0 0.0000000000 -0.0000000000 0.4567694936 0.0000000000 -0.0000000000 0.0000000000 0.7071067812 -0.0000000000 0.5397792417 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
8 2 1 1 -0.1455919807 0.2465334530 0.0000000000 0.0000000000 0.4820861993 0.0000000000 0.0000000000 0.4487305275 0.0000000000 -0.1644216631 0.0000000000 -0.2122187204 0.6420177359 -0.0000000000
6 2 1 -1 0.0000000000 0.0000000000 0.0000000000 -0.4810858921 0.0000000000 -0.4206933037 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.5182242414 -0.0000000000 0.0000000000 0.5683459723
7 2 1 0 0.0000000000 -0.0000000000 0.4567694936 0.0000000000 -0.0000000000 0.0000000000 0.7071067812 0.0000000000 0.5397792417 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
8 2 1 1 -0.1455919807 0.2465334530 0.0000000000 0.0000000000 0.4820861993 0.0000000000 0.0000000000 0.4487305275 -0.0000000000 -0.1644216631 0.0000000000 -0.2122187204 0.6420177359 -0.0000000000
9 3 0 0 0.3435636019 0.0000000000 0.5397792417 0.0000000000 -0.2803902173 -0.0000000000 -0.0000000000 0.5104859057 -0.4567694936 0.0000000000 0.0000000000 0.2067595647 -0.0000000000 -0.0000000000
10 4 0 0 0.3435636019 -0.0000000000 -0.5397792417 -0.0000000000 -0.2803902173 -0.0000000000 0.0000000000 0.5104859057 0.4567694936 0.0000000000 0.0000000000 0.2067595647 -0.0000000000 -0.0000000000
11 5 0 0 0.1936177614 -0.3442616347 0.0000000000 -0.3664398753 0.3000977654 0.4018812911 -0.0000000000 -0.1011560562 -0.0000000000 0.2968623719 -0.3401790967 0.3349939492 0.2082226190 0.2974750879
12 6 0 0 0.1936177614 -0.3442616347 -0.0000000000 0.3664398753 0.3000977654 -0.4018812911 -0.0000000000 -0.1011560562 -0.0000000000 0.2968623719 0.3401790967 0.3349939492 0.2082226190 -0.2974750879
13 7 0 0 0.1936177614 0.3442616347 -0.0000000000 0.3664398753 0.3000977654 0.4018812911 0.0000000000 -0.1011560562 0.0000000000 -0.2968623719 0.3401790967 0.3349939492 -0.2082226190 0.2974750879
14 8 0 0 0.1936177614 0.3442616347 0.0000000000 -0.3664398753 0.3000977654 -0.4018812911 0.0000000000 -0.1011560562 0.0000000000 -0.2968623719 -0.3401790967 0.3349939492 -0.2082226190 -0.2974750879
14 8 0 0 0.1936177614 0.3442616347 0.0000000000 -0.3664398753 0.3000977654 -0.4018812911 -0.0000000000 -0.1011560562 0.0000000000 -0.2968623719 -0.3401790967 0.3349939492 -0.2082226190 -0.2974750879

charges:
1( 5) +0.143430
Expand All @@ -64,5 +64,5 @@ bonds:
2( 5) 8( 1) 0.967704


TIME: 0.01 sec (0.00 min)
TIME: 0.00 sec (0.00 min)

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