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cp2k/data/BASIS_ADMM
Ole Schütt 99a6473da5 Move simulation parameters into separate data directory 
svn-origin-rev: 14380
2014-10-02 15:18:16 +00:00

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# H
H GTH-def2-QZVP
12
2 0 0 7 1
11.478000339908 0.024916243200
3.700758562763 0.079825490000
1.446884268432 0.128862675300
0.716814589696 0.379448894600
0.247918564176 0.324552432600
0.066918004004 0.037148121400
0.021708243634 -0.001125195500
1 0 0 1 1
6.50959430 1.00000000
1 0 0 1 1
1.84124550 1.00000000
1 0 0 1 1
0.59853725 1.00000000
1 0 0 1 1
0.21397624 1.00000000
1 0 0 1 1
0.08031629 1.00000000
1 1 1 1 1
2.29200000 1.00000000
1 1 1 1 1
0.83800000 1.00000000
1 1 1 1 1
0.29200000 1.00000000
1 2 2 1 1
2.06200000 1.00000000
1 2 2 1 1
0.66200000 1.00000000
1 3 3 1 1
1.39700000 1.00000000
# H
H aug-GTH-def2-QZVP
13
2 0 0 7 1
11.478000339908 0.024916243200
3.700758562763 0.079825490000
1.446884268432 0.128862675300
0.716814589696 0.379448894600
0.247918564176 0.324552432600
0.066918004004 0.037148121400
0.021708243634 -0.001125195500
1 0 0 1 1
6.50959430 1.00000000
1 0 0 1 1
1.84124550 1.00000000
1 0 0 1 1
0.59853725 1.00000000
1 0 0 1 1
0.21397624 1.00000000
1 0 0 1 1
0.08031629 1.00000000
1 1 1 1 1
2.29200000 1.00000000
1 1 1 1 1
0.83800000 1.00000000
1 1 1 1 1
0.29200000 1.00000000
1 2 2 1 1
2.06200000 1.00000000
1 2 2 1 1
0.66200000 1.00000000
1 3 3 1 1
1.39700000 1.00000000
1 0 0 1 1
0.02363000 1.00000000
# H
H cFIT3
2
1 0 0 1 1
0.11329 1.0
1 0 0 2 1
0.55125 4.93597199937744246512
3.58503 1.0
# H
H cpFIT3
3
1 0 0 1 1
0.11329 1.0
1 0 0 2 1
0.55125 4.93597199937744246512
3.58503 1.0
1 1 1 1 1
1.00000000 1.00000000
# H
H aug-cFIT3
3
1 0 0 1 1
0.11329 1.0
1 0 0 2 1
0.55125 4.93597199937744246512
3.58503 1.0
1 0 0 1 1
0.0377633 1.0
# H
H aug-cpFIT3
4
1 0 0 1 1
0.11329 1.0
1 0 0 2 1
0.55125 4.93597199937744246512
3.58503 1.0
1 0 0 1 1
0.0377633 1.0
1 1 1 1 1
1.00000000 1.00000000
# H
H FIT3
3
1 0 0 1 1
0.11329 1.0
1 0 0 1 1
0.55125 1.0
1 0 0 1 1
3.58503 1.0
# H
H pFIT3
4
1 0 0 1 1
0.11329 1.0
1 0 0 1 1
0.55125 1.0
1 0 0 1 1
3.58503 1.0
1 1 1 1 1
1.00000000 1.00000000
# H
H aug-FIT3
4
1 0 0 1 1
0.11329 1.0
1 0 0 1 1
0.55125 1.0
1 0 0 1 1
3.58503 1.0
1 0 0 1 1
0.0377633 1.0
# H
H aug-pFIT3
5
1 0 0 1 1
0.11329 1.0
1 0 0 1 1
0.55125 1.0
1 0 0 1 1
3.58503 1.0
1 1 1 1 1
1.00000000 1.00000000
1 0 0 1 1
0.0377633 1.0
# He
He GTH-def2-QZVP
11
2 0 0 4 1
11.042785405048 -0.057709039524
2.784477928537 -0.186997538114
0.777508803064 -0.356165765185
0.222222544418 -0.270871722171
1 0 0 1 1
3.57255745 0.16170512
1 0 0 1 1
1.24294160 1.00000000
1 0 0 1 1
0.44807669 1.00000000
1 0 0 1 1
0.16411579 1.00000000
1 1 1 1 1
5.99400000 1.00000000
1 1 1 1 1
1.74500000 1.00000000
1 1 1 1 1
0.56000000 1.00000000
1 2 2 1 1
4.29900000 1.00000000
1 2 2 1 1
1.22300000 1.00000000
1 3 3 1 1
2.68000000 1.00000000
# He
He cFIT3
2
1 0 0 1 1
0.31337 1.0
1 0 0 2 1
1.47706 3.39487576369235233287
7.95844 1.0
# He
He cpFIT3
3
1 0 0 1 1
0.31337 1.0
1 0 0 2 1
1.47706 3.39487576369235233287
7.95844 1.0
1 1 1 1 1
1.45000000 1.00000000
# He
He FIT3
3
1 0 0 1 1
0.31337 1.0
1 0 0 1 1
1.47706 1.0
1 0 0 1 1
7.95844 1.0
# He
He pFIT3
4
1 0 0 1 1
0.31337 1.0
1 0 0 1 1
1.47706 1.0
1 0 0 1 1
7.95844 1.0
1 1 1 1 1
1.45000000 1.00000000
# Li
Li GTH-def2-QZVP
15
2 0 0 5 2
7.133127574876 0.277443782336 0.081564852833
1.999997046722 0.418209986449 0.163120764751
0.612030939985 0.305912589369 0.178229873051
0.084366737836 0.210640845338 -0.467205177084
0.032613166298 0.112523830865 -0.297593804585
1 0 0 1 1
2.60270439 1.00000000
1 0 0 1 1
1.08972454 1.00000000
1 0 0 1 1
0.46067471 1.00000000
1 0 0 1 1
0.09661717 1.00000000
1 0 0 1 1
0.04591545 1.00000000
1 0 0 1 1
0.02114005 1.00000000
1 1 1 1 1
0.65003043 0.04761412
1 1 1 1 1
0.16941671 0.21001138
1 1 1 1 1
0.05573234 1.00000000
1 1 1 1 1
0.02048996 1.00000000
1 1 1 1 1
3.32700000 1.00000000
1 2 2 1 1
0.23000000 1.00000000
1 2 2 1 1
0.07570000 1.00000000
1 3 3 1 1
0.13500000 1.00000000
# Li
Li cFIT3
2
1 0 0 1 1
0.04424 1.0
1 0 0 3 2
0.63103 0.79876867120013361756 0.55342089527597959631
2.06717 1.11085222814203010699 1.0
7.20756 1.0 1.23697433107521992390
# Li
Li cpFIT3
3
1 0 0 1 1
0.04424 1.0
1 0 0 3 2
0.63103 0.79876867120013361756 0.55342089527597959631
2.06717 1.11085222814203010699 1.0
7.20756 1.0 1.23697433107521992390
1 1 1 1 1
0.33000000 1.00000000
# Li
Li FIT3
4
1 0 0 1 1
0.04424 1.0
1 0 0 1 1
0.63103 1.0
1 0 0 1 1
2.06717 1.0
1 0 0 1 1
7.20756 1.0
# Li
Li pFIT3
5
1 0 0 1 1
0.04424 1.0
1 0 0 1 1
0.63103 1.0
1 0 0 1 1
2.06717 1.0
1 0 0 1 1
7.20756 1.0
1 1 1 1 1
0.33000000 1.00000000
# Be
Be GTH-def2-QZVP
14
2 0 0 6 2
14.927410410930 -0.101692281035 0.108892279587
6.934611958494 -0.211895541408 0.237670602277
2.222208384565 -0.279935231472 0.429698556888
0.732913986617 -0.091068265926 0.213557818158
0.225007132266 -0.115295308010 -0.652182396204
0.074144067364 -0.173251908170 -0.905622978118
1 0 0 1 1
6.62363542 0.80000038
1 0 0 1 1
2.22895950 1.00000000
1 0 0 1 1
0.95302433 1.00000000
1 0 0 1 1
0.24651602 1.00000000
1 0 0 1 1
0.10153895 1.00000000
1 0 0 1 1
0.04155137 1.00000000
1 1 1 4 1
14.09978945 0.00385089
3.18031885 0.02415238
0.90489220 0.09792693
0.30411586 0.29470380
1 1 1 1 1
0.11302607 1.00000000
1 1 1 1 1
0.04283173 1.00000000
1 1 1 1 1
6.40000000 1.00000000
1 2 2 1 1
0.36000000 1.00000000
1 2 2 1 1
0.09000000 1.00000000
1 3 3 1 1
0.29000000 1.00000000
# Be
Be cFIT3
2
1 0 0 1 1
0.10746 1.0
1 0 0 3 2
1.19989 0.91329286599300962823 0.85733554449696947053
3.64586 1.09603160086517181782 1.0
11.85065 1.0 1.06920825056139889853
# Be
Be cpFIT3
3
1 0 0 1 1
0.10746 1.0
1 0 0 3 2
1.19989 0.91329286599300962823 0.85733554449696947053
3.64586 1.09603160086517181782 1.0
11.85065 1.0 1.06920825056139889853
1 1 1 1 1
0.43000000 1.00000000
# Be
Be FIT3
4
1 0 0 1 1
0.10746 1.0
1 0 0 1 1
1.19989 1.0
1 0 0 1 1
3.64586 1.0
1 0 0 1 1
11.85065 1.0
# Be
Be pFIT3
5
1 0 0 1 1
0.10746 1.0
1 0 0 1 1
1.19989 1.0
1 0 0 1 1
3.64586 1.0
1 0 0 1 1
11.85065 1.0
1 1 1 1 1
0.43000000 1.00000000
# B
B GTH-def2-QZVP
17
2 0 1 4 1 1
3.053444073497 0.142389531583 -0.124774394633
0.915483968316 0.070304308347 -0.383517801425
0.329920053516 -0.657626233726 -0.645201457411
0.101655384143 -0.417625483973 -0.369557407831
1 0 0 1 1
3.60040914 1.00000000
1 0 0 1 1
1.56170237 1.00000000
1 0 0 1 1
0.44997371 1.00000000
1 0 0 1 1
0.18075230 1.00000000
1 0 0 1 1
0.07159670 1.00000000
1 1 1 1 1
1.85083507 0.10432358
1 1 1 1 1
0.72206783 0.26164138
1 1 1 1 1
0.29491018 1.00000000
1 1 1 1 1
0.12201142 1.00000000
1 1 1 1 1
0.04986539 1.00000000
1 2 2 1 1
1.11000000 1.00000000
1 2 2 1 1
0.40200000 1.00000000
1 2 2 1 1
0.14500000 1.00000000
1 3 3 1 1
0.88200000 1.00000000
1 3 3 1 1
0.31100000 1.00000000
1 4 4 1 1
0.67300000 1.00000000
# B
B cFIT3
4
1 0 0 1 1
0.09303 1.0
1 0 0 2 1
0.28435 -4.47450063435704858961
2.87331 1.0
1 1 1 1 1
0.09166 1.0
1 1 1 2 1
0.40340 3.38692383473683600315
1.90898 1.0
# B
B cpFIT3
5
1 0 0 1 1
0.09303 1.0
1 0 0 2 1
0.28435 -4.47450063435704858961
2.87331 1.0
1 1 1 1 1
0.09166 1.0
1 1 1 2 1
0.40340 3.38692383473683600315
1.90898 1.0
1 2 2 1 1
0.70000000 1.00000000
# B
B FIT3
6
1 0 0 1 1
0.09303 1.0
1 0 0 1 1
0.28435 1.0
1 0 0 1 1
2.87331 1.0
1 1 1 1 1
0.09166 1.0
1 1 1 1 1
0.40340 1.0
1 1 1 1 1
1.90898 1.0
# B
B pFIT3
7
1 0 0 1 1
0.09303 1.0
1 0 0 1 1
0.28435 1.0
1 0 0 1 1
2.87331 1.0
1 1 1 1 1
0.09166 1.0
1 1 1 1 1
0.40340 1.0
1 1 1 1 1
1.90898 1.0
1 2 2 1 1
0.70000000 1.00000000
# C
C GTH-def2-QZVP
17
2 0 1 7 1 1
6.132624767898 -0.105576563700 0.035098108400
2.625196064782 -0.174866621100 0.114197930900
1.045456957247 0.064464981400 0.215908137300
0.478316330874 0.830447035300 0.355929151000
0.178617414302 0.371911373800 0.271541842000
0.075144725465 0.006174464000 0.056256557700
0.030286753006 0.008966477300 0.004998059700
1 0 0 1 1
5.24039575 1.00000000
1 0 0 1 1
2.29050224 1.00000000
1 0 0 1 1
0.69673283 1.00000000
1 0 0 1 1
0.27599337 1.00000000
1 0 0 1 1
0.10739884 1.00000000
1 1 1 1 1
2.84070018 1.00000000
1 1 1 1 1
1.12271373 1.00000000
1 1 1 1 1
0.46050726 1.00000000
1 1 1 1 1
0.18937531 1.00000000
1 1 1 1 1
0.07598379 1.00000000
1 2 2 1 1
1.84800000 1.00000000
1 2 2 1 1
0.64900000 1.00000000
1 2 2 1 1
0.22800000 1.00000000
1 3 3 1 1
1.41900000 1.00000000
1 3 3 1 1
0.48500000 1.00000000
1 4 4 1 1
1.01100000 1.00000000
# C
C aug-GTH-def2-QZVP
19
2 0 1 7 1 1
6.132624767898 -0.105576563700 0.035098108400
2.625196064782 -0.174866621100 0.114197930900
1.045456957247 0.064464981400 0.215908137300
0.478316330874 0.830447035300 0.355929151000
0.178617414302 0.371911373800 0.271541842000
0.075144725465 0.006174464000 0.056256557700
0.030286753006 0.008966477300 0.004998059700
1 0 0 1 1
5.24039575 1.00000000
1 0 0 1 1
2.29050224 1.00000000
1 0 0 1 1
0.69673283 1.00000000
1 0 0 1 1
0.27599337 1.00000000
1 0 0 1 1
0.10739884 1.00000000
1 1 1 1 1
2.84070018 1.00000000
1 1 1 1 1
1.12271373 1.00000000
1 1 1 1 1
0.46050726 1.00000000
1 1 1 1 1
0.18937531 1.00000000
1 1 1 1 1
0.07598379 1.00000000
1 2 2 1 1
1.84800000 1.00000000
1 2 2 1 1
0.64900000 1.00000000
1 2 2 1 1
0.22800000 1.00000000
1 3 3 1 1
1.41900000 1.00000000
1 3 3 1 1
0.48500000 1.00000000
1 4 4 1 1
1.01100000 1.00000000
1 0 0 1 1
0.04145000 1.00000000
1 1 1 1 1
0.03218000 1.00000000
# C
C cFIT3
4
1 0 0 1 1
0.14349 1.0
1 0 0 2 1
0.45084 -4.34472738561060012330
4.42095 1.0
1 1 1 1 1
0.15215 1.0
1 1 1 2 1
0.67082 3.15327551231188074610
3.05390 1.0
# C
C cpFIT3
5
1 0 0 1 1
0.14349 1.0
1 0 0 2 1
0.45084 -4.34472738561060012330
4.42095 1.0
1 1 1 1 1
0.15215 1.0
1 1 1 2 1
0.67082 3.15327551231188074610
3.05390 1.0
1 2 2 1 1
0.80000000 1.00000000
# C
C aug-cFIT3
6
1 0 0 1 1
0.14349 1.0
1 0 0 2 1
0.45084 -4.34472738561060012330
4.42095 1.0
1 1 1 1 1
0.15215 1.0
1 1 1 2 1
0.67082 3.15327551231188074610
3.05390 1.0
1 0 0 1 1
0.04783 1.0
1 1 1 1 1
0.050717 1.0
# C
C aug-cpFIT3
7
1 0 0 1 1
0.14349 1.0
1 0 0 2 1
0.45084 -4.34472738561060012330
4.42095 1.0
1 1 1 1 1
0.15215 1.0
1 1 1 2 1
0.67082 3.15327551231188074610
3.05390 1.0
1 0 0 1 1
0.04783 1.0
1 1 1 1 1
0.050717 1.0
1 2 2 1 1
0.80000000 1.00000000
# C
C FIT3
6
1 0 0 1 1
0.14349 1.0
1 0 0 1 1
0.45084 1.0
1 0 0 1 1
4.42095 1.0
1 1 1 1 1
0.15215 1.0
1 1 1 1 1
0.67082 1.0
1 1 1 1 1
3.05390 1.0
# C
C pFIT3
7
1 0 0 1 1
0.14349 1.0
1 0 0 1 1
0.45084 1.0
1 0 0 1 1
4.42095 1.0
1 1 1 1 1
0.15215 1.0
1 1 1 1 1
0.67082 1.0
1 1 1 1 1
3.05390 1.0
1 2 2 1 1
0.80000000 1.00000000
# C
C aug-FIT3
8
1 0 0 1 1
0.14349 1.0
1 0 0 1 1
0.45084 1.0
1 0 0 1 1
4.42095 1.0
1 1 1 1 1
0.15215 1.0
1 1 1 1 1
0.67082 1.0
1 1 1 1 1
3.05390 1.0
1 0 0 1 1
0.04783 1.0
1 1 1 1 1
0.050717 1.0
# C
C aug-pFIT3
9
1 0 0 1 1
0.14349 1.0
1 0 0 1 1
0.45084 1.0
1 0 0 1 1
4.42095 1.0
1 1 1 1 1
0.15215 1.0
1 1 1 1 1
0.67082 1.0
1 1 1 1 1
3.05390 1.0
1 2 2 1 1
0.80000000 1.00000000
1 0 0 1 1
0.04783 1.0
1 1 1 1 1
0.050717 1.0
# N
N GTH-def2-QZVP
17
2 0 1 7 1 1
9.042730397298 -0.057711157700 0.031469526900
3.882224940673 -0.121876730300 0.109126355100
1.512880320070 0.094844857800 0.238123330300
0.586630738140 0.558583487700 0.376105481500
0.222851091943 0.346456981000 0.249727365300
0.084582888713 0.031196738600 0.054673928900
0.039193834928 0.010393976200 -0.000181794900
1 0 0 1 1
7.12925880 1.00000000
1 0 0 1 1
3.13243049 1.00000000
1 0 0 1 1
0.98755779 1.00000000
1 0 0 1 1
0.38765721 1.00000000
1 0 0 1 1
0.14909883 1.00000000
1 1 1 1 1
4.09003052 1.00000000
1 1 1 1 1
1.62205731 1.00000000
1 1 1 1 1
0.66442262 1.00000000
1 1 1 1 1
0.27099770 1.00000000
1 1 1 1 1
0.10688750 1.00000000
1 2 2 1 1
2.83700000 1.00000000
1 2 2 1 1
0.96800000 1.00000000
1 2 2 1 1
0.33500000 1.00000000
1 3 3 1 1
2.02700000 1.00000000
1 3 3 1 1
0.68500000 1.00000000
1 4 4 1 1
1.42700000 1.00000000
# N
N aug-GTH-def2-QZVP
19
2 0 1 7 1 1
9.042730397298 -0.057711157700 0.031469526900
3.882224940673 -0.121876730300 0.109126355100
1.512880320070 0.094844857800 0.238123330300
0.586630738140 0.558583487700 0.376105481500
0.222851091943 0.346456981000 0.249727365300
0.084582888713 0.031196738600 0.054673928900
0.039193834928 0.010393976200 -0.000181794900
1 0 0 1 1
7.12925880 1.00000000
1 0 0 1 1
3.13243049 1.00000000
1 0 0 1 1
0.98755779 1.00000000
1 0 0 1 1
0.38765721 1.00000000
1 0 0 1 1
0.14909883 1.00000000
1 1 1 1 1
4.09003052 1.00000000
1 1 1 1 1
1.62205731 1.00000000
1 1 1 1 1
0.66442262 1.00000000
1 1 1 1 1
0.27099770 1.00000000
1 1 1 1 1
0.10688750 1.00000000
1 2 2 1 1
2.83700000 1.00000000
1 2 2 1 1
0.96800000 1.00000000
1 2 2 1 1
0.33500000 1.00000000
1 3 3 1 1
2.02700000 1.00000000
1 3 3 1 1
0.68500000 1.00000000
1 4 4 1 1
1.42700000 1.00000000
1 0 0 1 1
0.05464000 1.00000000
1 1 1 1 1
0.04402000 1.00000000
# N
N cFIT3
4
1 0 0 1 1
0.20270 1.0
1 0 0 2 1
0.65119 -4.28678356318662601154
6.29509 1.0
1 1 1 1 1
0.22513 1.0
1 1 1 2 1
0.99770 3.02025008070573619534
4.44720 1.0
# N
N cpFIT3
5
1 0 0 1 1
0.20270 1.0
1 0 0 2 1
0.65119 -4.28678356318662601154
6.29509 1.0
1 1 1 1 1
0.22513 1.0
1 1 1 2 1
0.99770 3.02025008070573619534
4.44720 1.0
1 2 2 1 1
0.90000000 1.00000000
# N
N aug-cFIT3
6
1 0 0 1 1
0.20270 1.0
1 0 0 2 1
0.65119 -4.28678356318662601154
6.29509 1.0
1 1 1 1 1
0.22513 1.0
1 1 1 2 1
0.99770 3.02025008070573619534
4.44720 1.0
1 0 0 1 1
0.067567 1.0
1 1 1 1 1
0.075043 1.0
# N
N aug-cpFIT3
7
1 0 0 1 1
0.20270 1.0
1 0 0 2 1
0.65119 -4.28678356318662601154
6.29509 1.0
1 1 1 1 1
0.22513 1.0
1 1 1 2 1
0.99770 3.02025008070573619534
4.44720 1.0
1 0 0 1 1
0.067567 1.0
1 1 1 1 1
0.075043 1.0
1 2 2 1 1
0.90000000 1.00000000
# N
N FIT3
6
1 0 0 1 1
0.20270 1.0
1 0 0 1 1
0.65119 1.0
1 0 0 1 1
6.29509 1.0
1 1 1 1 1
0.22513 1.0
1 1 1 1 1
0.99770 1.0
1 1 1 1 1
4.44720 1.0
# N
N pFIT3
7
1 0 0 1 1
0.20270 1.0
1 0 0 1 1
0.65119 1.0
1 0 0 1 1
6.29509 1.0
1 1 1 1 1
0.22513 1.0
1 1 1 1 1
0.99770 1.0
1 1 1 1 1
4.44720 1.0
1 2 2 1 1
0.90000000 1.00000000
# N
N aug-FIT3
8
1 0 0 1 1
0.20270 1.0
1 0 0 1 1
0.65119 1.0
1 0 0 1 1
6.29509 1.0
1 1 1 1 1
0.22513 1.0
1 1 1 1 1
0.99770 1.0
1 1 1 1 1
4.44720 1.0
1 0 0 1 1
0.067567 1.0
1 1 1 1 1
0.075043 1.0
# N
N aug-pFIT3
9
1 0 0 1 1
0.20270 1.0
1 0 0 1 1
0.65119 1.0
1 0 0 1 1
6.29509 1.0
1 1 1 1 1
0.22513 1.0
1 1 1 1 1
0.99770 1.0
1 1 1 1 1
4.44720 1.0
1 2 2 1 1
0.90000000 1.00000000
1 0 0 1 1
0.067567 1.0
1 1 1 1 1
0.075043 1.0
# O
O GTH-def2-QZVP
17
2 0 1 7 1 1
12.015954705512 -0.060190841200 0.036543638800
5.108150287385 -0.129597923300 0.120927648700
2.048398039874 0.118175889400 0.251093670300
0.832381575582 0.462964485000 0.352639910300
0.352316246455 0.450353782600 0.294708645200
0.142977330880 0.092715833600 0.173039869300
0.046760918300 -0.000255945800 0.009726110600
1 0 0 1 1
9.28228246 1.00000000
1 0 0 1 1
4.09477285 1.00000000
1 0 0 1 1
1.32553491 1.00000000
1 0 0 1 1
0.51877231 1.00000000
1 0 0 1 1
0.19772676 1.00000000
1 1 1 1 1
5.24223718 1.00000000
1 1 1 1 1
2.07924186 1.00000000
1 1 1 1 1
0.84282371 1.00000000
1 1 1 1 1
0.33617695 1.00000000
1 1 1 1 1
0.12863998 1.00000000
1 2 2 1 1
3.77500000 1.00000000
1 2 2 1 1
1.30000000 1.00000000
1 2 2 1 1
0.44400000 1.00000000
1 3 3 1 1
2.66600000 1.00000000
1 3 3 1 1
0.85900000 1.00000000
1 4 4 1 1
1.84600000 1.00000000
# O
O aug-GTH-def2-QZVP
13
2 0 1 1 1 1
12.015954705512 1.0 1.0
2 0 1 1 1 1
5.108150287385 1.0 1.0
2 0 1 1 1 1
2.048398039874 1.0 1.0
2 0 1 1 1 1
0.832381575582 1.0 1.0
2 0 1 1 1 1
0.352316246455 1.0 1.0
2 0 1 1 1 1
0.142977330880 1.0 1.0
2 0 1 1 1 1
0.046760918300 1.0 1.0
1 2 2 1 1
3.77500000 1.00000000
1 2 2 1 1
1.30000000 1.00000000
1 2 2 1 1
0.44400000 1.00000000
1 3 3 1 1
2.66600000 1.00000000
1 3 3 1 1
0.85900000 1.00000000
1 4 4 1 1
1.84600000 1.00000000
# O
O cFIT3
4
1 0 0 1 1
0.27061 1.0
1 0 0 2 1
0.88493 1.0
8.50409 -0.23485406547006335010
1 1 1 1 1
0.31040 1.0
1 1 1 2 1
1.38256 1.0
6.08264 0.34108818521609718388
# O
O cpFIT3
5
1 0 0 1 1
0.27061 1.0
1 0 0 2 1
0.88493 1.0
8.50409 -0.23485406547006335010
1 1 1 1 1
0.31040 1.0
1 1 1 2 1
1.38256 1.0
6.08264 0.34108818521609718388
1 2 2 1 1
1.00000000 1.00000000
# O
O aug-cFIT3
6
1 0 0 1 1
0.27061 1.0
1 0 0 2 1
0.88493 1.0
8.50409 -0.23485406547006335010
1 1 1 1 1
0.31040 1.0
1 1 1 2 1
1.38256 1.0
6.08264 0.34108818521609718388
1 0 0 1 1
0.090203 1.0
1 1 1 1 1
0.103467 1.0
# O
O aug-cpFIT3
7
1 0 0 1 1
0.27061 1.0
1 0 0 2 1
0.88493 1.0
8.50409 -0.23485406547006335010
1 1 1 1 1
0.31040 1.0
1 1 1 2 1
1.38256 1.0
6.08264 0.34108818521609718388
1 0 0 1 1
0.090203 1.0
1 1 1 1 1
0.103467 1.0
1 2 2 1 1
1.00000000 1.00000000
# O
O FIT3
6
1 0 0 1 1
0.27061 1.0
1 0 0 1 1
0.88493 1.0
1 0 0 1 1
8.50409 1.0
1 1 1 1 1
0.31040 1.0
1 1 1 1 1
1.38256 1.0
1 1 1 1 1
6.08264 1.0
# O
O pFIT3
7
1 0 0 1 1
0.27061 1.0
1 0 0 1 1
0.88493 1.0
1 0 0 1 1
8.50409 1.0
1 1 1 1 1
0.31040 1.0
1 1 1 1 1
1.38256 1.0
1 1 1 1 1
6.08264 1.0
1 2 2 1 1
1.00000000 1.00000000
# O
O aug-FIT3
8
1 0 0 1 1
0.27061 1.0
1 0 0 1 1
0.88493 1.0
1 0 0 1 1
8.50409 1.0
1 1 1 1 1
0.31040 1.0
1 1 1 1 1
1.38256 1.0
1 1 1 1 1
6.08264 1.0
1 0 0 1 1
0.090203 1.0
1 1 1 1 1
0.103467 1.0
# O
O aug-pFIT3
9
1 0 0 1 1
0.27061 1.0
1 0 0 1 1
0.88493 1.0
1 0 0 1 1
8.50409 1.0
1 1 1 1 1
0.31040 1.0
1 1 1 1 1
1.38256 1.0
1 1 1 1 1
6.08264 1.0
1 2 2 1 1
1.00000000 1.00000000
1 0 0 1 1
0.090203 1.0
1 1 1 1 1
0.10347 1.0
# F
F GTH-def2-QZVP
17
2 0 1 7 1 1
15.025672765127 -0.076135699000 0.043030876500
6.156800581515 -0.145492650600 0.138591822100
2.411456205564 0.195144281500 0.283251574300
0.963986369687 0.553654166300 0.357678749700
0.396229721431 0.454888028100 0.300622862100
0.157658905678 0.078338198300 0.138839114100
0.048130255107 0.002175323600 0.008740274300
1 0 0 1 1
10.81428327 1.00000000
1 0 0 1 1
4.81728868 1.00000000
1 0 0 1 1
1.65593342 1.00000000
1 0 0 1 1
0.64893520 1.00000000
1 0 0 1 1
0.24778105 1.00000000
1 1 1 1 1
6.64574046 1.00000000
1 1 1 1 1
2.63757229 1.00000000
1 1 1 1 1
1.06382172 1.00000000
1 1 1 1 1
0.41932563 1.00000000
1 1 1 1 1
0.15747588 1.00000000
1 2 2 1 1
5.01400000 1.00000000
1 2 2 1 1
1.72500000 1.00000000
1 2 2 1 1
0.58600000 1.00000000
1 3 3 1 1
3.56200000 1.00000000
1 3 3 1 1
1.14800000 1.00000000
1 4 4 1 1
2.37600000 1.00000000
# F
F aug-GTH-def2-QZVP
17
2 0 1 7 1 1
15.025672765127 -0.076135699000 0.043030876500
6.156800581515 -0.145492650600 0.138591822100
2.411456205564 0.195144281500 0.283251574300
0.963986369687 0.553654166300 0.357678749700
0.396229721431 0.454888028100 0.300622862100
0.157658905678 0.078338198300 0.138839114100
0.048130255107 0.002175323600 0.008740274300
1 0 0 1 1
10.81428327 1.00000000
1 0 0 1 1
4.81728868 1.00000000
1 0 0 1 1
1.65593342 1.00000000
1 0 0 1 1
0.64893520 1.00000000
1 0 0 1 1
0.24778105 1.00000000
1 1 1 1 1
6.64574046 1.00000000
1 1 1 1 1
2.63757229 1.00000000
1 1 1 1 1
1.06382172 1.00000000
1 1 1 1 1
0.41932563 1.00000000
1 1 1 1 1
0.15747588 1.00000000
1 2 2 1 1
5.01400000 1.00000000
1 2 2 1 1
1.72500000 1.00000000
1 2 2 1 1
0.58600000 1.00000000
1 3 3 1 1
3.56200000 1.00000000
1 3 3 1 1
1.14800000 1.00000000
1 4 4 1 1
2.37600000 1.00000000
# F
F cFIT3
4
1 0 0 1 1
0.34721 1.0
1 0 0 2 1
1.15205 1.0
11.04819 -0.23558878701885199725
1 1 1 1 1
0.40801 1.0
1 1 1 2 1
1.82583 1.0
7.96473 0.34853108779095753889
# F
F cpFIT3
5
1 0 0 1 1
0.34721 1.0
1 0 0 2 1
1.15205 1.0
11.04819 -0.23558878701885199725
1 1 1 1 1
0.40801 1.0
1 1 1 2 1
1.82583 1.0
7.96473 0.34853108779095753889
1 2 2 1 1
1.10000000 1.00000000
# F
F aug-cFIT3
6
1 0 0 1 1
0.34721 1.0
1 0 0 2 1
1.15205 1.0
11.04819 -0.23558878701885199725
1 1 1 1 1
0.40801 1.0
1 1 1 2 1
1.82583 1.0
7.96473 0.34853108779095753889
1 0 0 1 1
0.1157367 1.0
1 1 1 1 1
0.136003 1.0
# F
F aug-cpFIT3
7
1 0 0 1 1
0.34721 1.0
1 0 0 2 1
1.15205 1.0
11.04819 -0.23558878701885199725
1 1 1 1 1
0.40801 1.0
1 1 1 2 1
1.82583 1.0
7.96473 0.34853108779095753889
1 0 0 1 1
0.1157367 1.0
1 1 1 1 1
0.136003 1.0
1 2 2 1 1
1.10000000 1.00000000
# F
F FIT3
6
1 0 0 1 1
0.34721 1.0
1 0 0 1 1
1.15205 1.0
1 0 0 1 1
11.04819 1.0
1 1 1 1 1
0.40801 1.0
1 1 1 1 1
1.82583 1.0
1 1 1 1 1
7.96473 1.0
# F
F pFIT3
7
1 0 0 1 1
0.34721 1.0
1 0 0 1 1
1.15205 1.0
1 0 0 1 1
11.04819 1.0
1 1 1 1 1
0.40801 1.0
1 1 1 1 1
1.82583 1.0
1 1 1 1 1
7.96473 1.0
1 2 2 1 1
1.10000000 1.00000000
# F
F aug-FIT3
8
1 0 0 1 1
0.34721 1.0
1 0 0 1 1
1.15205 1.0
1 0 0 1 1
11.04819 1.0
1 1 1 1 1
0.40801 1.0
1 1 1 1 1
1.82583 1.0
1 1 1 1 1
7.96473 1.0
1 0 0 1 1
0.1157367 1.0
1 1 1 1 1
0.136003 1.0
# F
F aug-pFIT3
9
1 0 0 1 1
0.34721 1.0
1 0 0 1 1
1.15205 1.0
1 0 0 1 1
11.04819 1.0
1 1 1 1 1
0.40801 1.0
1 1 1 1 1
1.82583 1.0
1 1 1 1 1
7.96473 1.0
1 2 2 1 1
1.10000000 1.00000000
1 0 0 1 1
0.115736 1.0
1 1 1 1 1
0.136003 1.0
# Na
Na GTH-def2-QZVP
20
2 0 1 7 2 1
23.518800761960 0.037798268053 0.005040470618 -0.041235150854
11.135656103275 0.180415272016 0.031210048356 -0.102704065658
4.647813820246 -0.084235489885 -0.021214584887 -0.276507156374
1.866708259982 -0.502007239468 -0.088006426680 -0.405087985600
0.734683697196 -0.487454712994 -0.241562643580 -0.345669762598
0.275672995860 -0.088909855778 0.046069503612 -0.128294724774
0.049895108245 -0.000245624853 1.008694292400 -0.002074313963
1 0 0 1 1
13.99542262 0.79337385
1 0 0 1 1
5.98277974 1.00000000
1 0 0 1 1
2.48304551 1.00000000
1 0 0 1 1
1.04525062 1.00000000
1 0 0 1 1
0.43875640 1.00000000
1 0 0 1 1
0.06559563 1.00000000
1 0 0 1 1
0.03056193 1.00000000
1 0 0 1 1
0.01550906 1.00000000
1 1 1 2 1
8.13203788 0.15879329
3.49690684 0.29049363
1 1 1 1 1
1.51172441 0.36368131
1 1 1 1 1
0.64479295 0.28195867
1 1 1 1 1
0.26145823 1.00000000
1 1 1 1 1
0.11704726 1.00000000
1 1 1 1 1
0.04049475 1.00000000
1 1 1 1 1
0.01566671 1.00000000
1 2 2 1 1
2.90000000 1.00000000
1 2 2 1 1
0.23000000 1.00000000
1 2 2 1 1
0.07570000 1.00000000
1 3 3 1 1
0.13500000 1.00000000
# Na
Na cFIT3
4
1 0 0 1 1
0.03918 1.0
1 0 0 3 2
0.60779 1.07762245169768866582 0.72741444972783986245
1.87200 1.49865344114590914870 1.0
14.67903 1.0 0.60468085896546353020
1 1 1 1 1
0.48887 1.0
1 1 1 3 1
1.63877 1.57466302681337921854
5.16162 1.0
17.77584 0.29305696075115927890
# Na
Na cpFIT3
5
1 0 0 1 1
0.03918 1.0
1 0 0 3 2
0.60779 1.07762245169768866582 0.72741444972783986245
1.87200 1.49865344114590914870 1.0
14.67903 1.0 0.60468085896546353020
1 1 1 1 1
0.48887 1.0
1 1 1 3 1
1.63877 1.57466302681337921854
5.16162 1.0
17.77584 0.29305696075115927890
1 1 1 1 1
0.07500000 1.00000000
# Na
Na FIT3
8
1 0 0 1 1
0.03918 1.0
1 0 0 1 1
0.60779 1.0
1 0 0 1 1
1.87200 1.0
1 0 0 1 1
14.67903 1.0
1 1 1 1 1
0.48887 1.0
1 1 1 1 1
1.63877 1.0
1 1 1 1 1
5.16162 1.0
1 1 1 1 1
17.77584 1.0
# Na
Na pFIT3
9
1 0 0 1 1
0.03918 1.0
1 0 0 1 1
0.60779 1.0
1 0 0 1 1
1.87200 1.0
1 0 0 1 1
14.67903 1.0
1 1 1 1 1
0.48887 1.0
1 1 1 1 1
1.63877 1.0
1 1 1 1 1
5.16162 1.0
1 1 1 1 1
17.77584 1.0
1 1 1 1 1
0.07500000 1.00000000
# Mg
Mg GTH-def2-QZVP
20
2 0 1 7 2 1
30.653047963189 0.054377184080 -0.008503364657 0.041949376018
12.924389070531 0.180093043263 -0.033268853396 0.154513485142
4.968377097667 -0.183378978769 0.039287763681 0.347080006586
1.851827556019 -0.641604001295 0.169148911336 0.456042413582
0.673565331978 -0.382610049904 0.233823708921 0.275294822235
0.168626419621 -0.012877428759 -0.474103906013 0.029266033687
0.059428253135 -0.011565253116 -0.681875195374 -0.006397458869
1 0 0 1 1
9.80568269 1.00000000
1 0 0 1 1
3.54029893 1.00000000
1 0 0 1 1
1.54508500 1.00000000
1 0 0 1 1
0.66540195 1.00000000
1 0 0 1 1
0.14355439 1.00000000
1 0 0 1 1
0.06662467 1.00000000
1 0 0 1 1
0.02977265 1.00000000
1 1 1 1 1
4.59341265 1.00000000
1 1 1 1 1
2.01004698 1.00000000
1 1 1 1 1
0.87384842 1.00000000
1 1 1 1 1
0.35615077 1.00000000
1 1 1 1 1
0.18995954 1.00000000
1 1 1 1 1
0.07458014 1.00000000
1 1 1 1 1
0.02922164 1.00000000
1 2 2 1 1
3.81000000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
1 2 2 1 1
0.05200000 1.00000000
1 3 3 1 1
0.16000000 1.00000000
# Mg
Mg cFIT3
4
1 0 0 1 1
0.07512 1.0
1 0 0 3 2
0.81994 1.0 1.0
2.39276 -0.68059199306888695791 0.61792706870189917367
19.71631 0.57673266796331679185 -0.06525805607438731060
1 1 1 1 1
0.70731 1.0
1 1 1 3 1
2.29581 1.62376243307227685619
7.21663 1.0
23.09878 0.29693669696681779246
# Mg
Mg cpFIT3
5
1 0 0 1 1
0.07512 1.0
1 0 0 3 2
0.81994 1.0 1.0
2.39276 -0.68059199306888695791 0.61792706870189917367
19.71631 0.57673266796331679185 -0.06525805607438731060
1 1 1 1 1
0.70731 1.0
1 1 1 3 1
2.29581 1.62376243307227685619
7.21663 1.0
23.09878 0.29693669696681779246
1 1 1 1 1
0.13500000 1.00000000
# Mg
Mg FIT3
8
1 0 0 1 1
0.07512 1.0
1 0 0 1 1
0.81994 1.0
1 0 0 1 1
2.39276 1.0
1 0 0 1 1
19.71631 1.0
1 1 1 1 1
0.70731 1.0
1 1 1 1 1
2.29581 1.0
1 1 1 1 1
7.21663 1.0
1 1 1 1 1
23.09878 1.0
# Mg
Mg pFIT3
9
1 0 0 1 1
0.07512 1.0
1 0 0 1 1
0.81994 1.0
1 0 0 1 1
2.39276 1.0
1 0 0 1 1
19.71631 1.0
1 1 1 1 1
0.70731 1.0
1 1 1 1 1
2.29581 1.0
1 1 1 1 1
7.21663 1.0
1 1 1 1 1
23.09878 1.0
1 1 1 1 1
0.13500000 1.00000000
# Al
Al GTH-def2-QZVP
20
2 0 1 4 1 1
1.212902319099 0.095248915182 0.017523273525
0.454181446881 0.238368062117 0.031530615904
0.242418503788 -0.551005849330 -0.395233201731
0.078268495175 -0.241350820340 -0.270737591969
1 0 0 1 1
4.58787860 1.00000000
1 0 0 1 1
2.05713381 1.00000000
1 0 0 1 1
0.90864549 1.00000000
1 0 0 1 1
0.24226988 1.00000000
1 0 0 1 1
0.11248137 1.00000000
1 0 0 1 1
0.04815649 1.00000000
1 1 1 1 1
3.60903995 1.00000000
1 1 1 1 1
1.25530836 1.00000000
1 1 1 1 1
0.73635534 1.00000000
1 1 1 1 1
0.24686466 1.00000000
1 1 1 1 1
0.09482197 1.00000000
1 1 1 1 1
0.03621417 1.00000000
1 2 2 1 1
1.97000000 1.00000000
1 2 2 1 1
0.43700000 1.00000000
1 2 2 1 1
0.19500000 1.00000000
1 2 2 1 1
0.08000000 1.00000000
1 3 3 1 1
0.15400000 1.00000000
1 3 3 1 1
0.40100000 1.00000000
1 4 4 1 1
0.35700000 1.00000000
# Al
Al cFIT3
4
1 0 0 1 1
0.06210 1.0
1 0 0 2 1
0.16802 -3.02293832005251017492
0.99681 1.0
1 1 1 1 1
0.04928 1.0
1 1 1 2 1
0.18620 1.0
1.36002 -0.00986010592805244834
# Al
Al cpFIT3
5
1 0 0 1 1
0.06210 1.0
1 0 0 2 1
0.16802 -3.02293832005251017492
0.99681 1.0
1 1 1 1 1
0.04928 1.0
1 1 1 2 1
0.18620 1.0
1.36002 -0.00986010592805244834
1 2 2 1 1
0.40000000 1.00000000
# Al
Al FIT3
6
1 0 0 1 1
0.06210 1.0
1 0 0 1 1
0.16802 1.0
1 0 0 1 1
0.99681 1.0
1 1 1 1 1
0.04928 1.0
1 1 1 1 1
0.18620 1.0
1 1 1 1 1
1.36002 1.0
# Al
Al pFIT3
7
1 0 0 1 1
0.06210 1.0
1 0 0 1 1
0.16802 1.0
1 0 0 1 1
0.99681 1.0
1 1 1 1 1
0.04928 1.0
1 1 1 1 1
0.18620 1.0
1 1 1 1 1
1.36002 1.0
1 2 2 1 1
0.40000000 1.00000000
# Si
Si GTH-def2-QZVP
19
2 0 1 4 1 1
1.256767641387 0.227718466600 0.067776267500
0.506394122478 -0.024323599300 -0.213716770200
0.238883845662 -0.558639778900 -0.409893726600
0.087336883836 -0.207272502200 -0.353922302700
1 0 0 1 1
5.72575148 1.00000000
1 0 0 1 1
2.61465210 1.00000000
1 0 0 1 1
1.17578332 1.00000000
1 0 0 1 1
0.35432331 1.00000000
1 0 0 1 1
0.16248336 1.00000000
1 0 0 1 1
0.06833246 1.00000000
1 1 1 1 1
2.00969644 0.32885932
1 1 1 1 1
0.92337222 1.00000000
1 1 1 1 1
0.34515720 1.00000000
1 1 1 1 1
0.13656835 1.00000000
1 1 1 1 1
0.05298706 1.00000000
1 2 2 1 1
2.64500000 1.00000000
1 2 2 1 1
0.60800000 1.00000000
1 2 2 1 1
0.27200000 1.00000000
1 2 2 1 1
0.11300000 1.00000000
1 3 3 1 1
0.21200000 1.00000000
1 3 3 1 1
0.54100000 1.00000000
1 4 4 1 1
0.46100000 1.00000000
# Si
Si aug-GTH-def2-QZVP
21
2 0 1 4 1 1
1.256767641387 0.227718466600 0.067776267500
0.506394122478 -0.024323599300 -0.213716770200
0.238883845662 -0.558639778900 -0.409893726600
0.087336883836 -0.207272502200 -0.353922302700
1 0 0 1 1
5.72575148 1.00000000
1 0 0 1 1
2.61465210 1.00000000
1 0 0 1 1
1.17578332 1.00000000
1 0 0 1 1
0.35432331 1.00000000
1 0 0 1 1
0.16248336 1.00000000
1 0 0 1 1
0.06833246 1.00000000
1 1 1 1 1
2.00969644 0.32885932
1 1 1 1 1
0.92337222 1.00000000
1 1 1 1 1
0.34515720 1.00000000
1 1 1 1 1
0.13656835 1.00000000
1 1 1 1 1
0.05298706 1.00000000
1 2 2 1 1
2.64500000 1.00000000
1 2 2 1 1
0.60800000 1.00000000
1 2 2 1 1
0.27200000 1.00000000
1 2 2 1 1
0.11300000 1.00000000
1 3 3 1 1
0.21200000 1.00000000
1 3 3 1 1
0.54100000 1.00000000
1 4 4 1 1
0.46100000 1.00000000
1 0 0 1 1
0.02750000 1.00000000
1 1 1 1 1
0.02000000 1.00000000
# Si
Si cFIT3
4
1 0 0 1 1
0.09648 1.0
1 0 0 2 1
0.24696 -2.46797807998998619539
1.27756 1.0
1 1 1 1 1
0.08949 1.0
1 1 1 2 1
0.29563 1.0
2.20247 -0.03233631711903797723
# Si
Si cpFIT3
5
1 0 0 1 1
0.09648 1.0
1 0 0 2 1
0.24696 -2.46797807998998619539
1.27756 1.0
1 1 1 1 1
0.08949 1.0
1 1 1 2 1
0.29563 1.0
2.20247 -0.03233631711903797723
1 2 2 1 1
0.45000000 1.00000000
# Si
Si aug-cFIT3
6
1 0 0 1 1
0.09648 1.0
1 0 0 2 1
0.24696 -2.46797807998998619539
1.27756 1.0
1 1 1 1 1
0.08949 1.0
1 1 1 2 1
0.29563 1.0
2.20247 -0.03233631711903797723
1 0 0 1 1
0.032160 1.0
1 1 1 1 1
0.029830 1.0
# Si
Si aug-cpFIT3
7
1 0 0 1 1
0.09648 1.0
1 0 0 2 1
0.24696 -2.46797807998998619539
1.27756 1.0
1 1 1 1 1
0.08949 1.0
1 1 1 2 1
0.29563 1.0
2.20247 -0.03233631711903797723
1 0 0 1 1
0.032160 1.0
1 1 1 1 1
0.029830 1.0
1 2 2 1 1
0.45000000 1.00000000
# Si
Si FIT3
6
1 0 0 1 1
0.09648 1.0
1 0 0 1 1
0.24696 1.0
1 0 0 1 1
1.27756 1.0
1 1 1 1 1
0.08949 1.0
1 1 1 1 1
0.29563 1.0
1 1 1 1 1
2.20247 1.0
# Si
Si pFIT3
7
1 0 0 1 1
0.09648 1.0
1 0 0 1 1
0.24696 1.0
1 0 0 1 1
1.27756 1.0
1 1 1 1 1
0.08949 1.0
1 1 1 1 1
0.29563 1.0
1 1 1 1 1
2.20247 1.0
1 2 2 1 1
0.45000000 1.00000000
# Si
Si aug-FIT3
8
1 0 0 1 1
0.09648 1.0
1 0 0 1 1
0.24696 1.0
1 0 0 1 1
1.27756 1.0
1 1 1 1 1
0.08949 1.0
1 1 1 1 1
0.29563 1.0
1 1 1 1 1
2.20247 1.0
1 0 0 1 1
0.032160 1.0
1 1 1 1 1
0.029830 1.0
# Si
Si aug-pFIT3
9
1 0 0 1 1
0.09648 1.0
1 0 0 1 1
0.24696 1.0
1 0 0 1 1
1.27756 1.0
1 1 1 1 1
0.08949 1.0
1 1 1 1 1
0.29563 1.0
1 1 1 1 1
2.20247 1.0
1 2 2 1 1
0.45000000 1.00000000
1 0 0 1 1
0.03216 1.0
1 1 1 1 1
0.02983 1.0
# P
P GTH-def2-QZVP
20
2 0 1 6 1 1
3.338153406523 0.039454247900 -0.012783546700
1.833919672496 -0.306814659300 -0.038865450000
0.688531765653 -0.113978610700 0.127534067400
0.372376701254 0.668025394000 0.401195491100
0.166131443191 0.491467475700 0.369849381300
0.075778343330 0.087478573600 0.184268604800
1 0 0 1 1
6.96445569 1.00000000
1 0 0 1 1
3.21980921 1.00000000
1 0 0 1 1
1.46699440 1.00000000
1 0 0 1 1
0.47765438 1.00000000
1 0 0 1 1
0.21637789 1.00000000
1 0 0 1 1
0.09023589 1.00000000
1 1 1 1 1
4.96247913 1.00000000
1 1 1 1 1
2.30029123 1.00000000
1 1 1 1 1
1.06344017 1.00000000
1 1 1 1 1
0.45022152 1.00000000
1 1 1 1 1
0.18267271 1.00000000
1 1 1 1 1
0.07161033 1.00000000
1 2 2 1 1
3.34300000 1.00000000
1 2 2 1 1
0.80700000 1.00000000
1 2 2 1 1
0.36500000 1.00000000
1 2 2 1 1
0.15400000 1.00000000
1 3 3 1 1
0.28000000 1.00000000
1 3 3 1 1
0.70300000 1.00000000
1 4 4 1 1
0.59700000 1.00000000
# P
P aug-GTH-def2-QZVP
22
2 0 1 6 1 1
3.338153406523 0.039454247900 -0.012783546700
1.833919672496 -0.306814659300 -0.038865450000
0.688531765653 -0.113978610700 0.127534067400
0.372376701254 0.668025394000 0.401195491100
0.166131443191 0.491467475700 0.369849381300
0.075778343330 0.087478573600 0.184268604800
1 0 0 1 1
6.96445569 1.00000000
1 0 0 1 1
3.21980921 1.00000000
1 0 0 1 1
1.46699440 1.00000000
1 0 0 1 1
0.47765438 1.00000000
1 0 0 1 1
0.21637789 1.00000000
1 0 0 1 1
0.09023589 1.00000000
1 1 1 1 1
4.96247913 1.00000000
1 1 1 1 1
2.30029123 1.00000000
1 1 1 1 1
1.06344017 1.00000000
1 1 1 1 1
0.45022152 1.00000000
1 1 1 1 1
0.18267271 1.00000000
1 1 1 1 1
0.07161033 1.00000000
1 2 2 1 1
3.34300000 1.00000000
1 2 2 1 1
0.80700000 1.00000000
1 2 2 1 1
0.36500000 1.00000000
1 2 2 1 1
0.15400000 1.00000000
1 3 3 1 1
0.28000000 1.00000000
1 3 3 1 1
0.70300000 1.00000000
1 4 4 1 1
0.59700000 1.00000000
1 0 0 1 1
0.03540000 1.00000000
1 1 1 1 1
0.02720000 1.00000000
# P
P cFIT3
4
1 0 0 1 1
0.12765 1.0
1 0 0 2 1
0.33137 -1.86408077261819582482
1.58142 1.0
1 1 1 1 1
0.12175 1.0
1 1 1 2 1
0.40217 1.0
3.07684 -0.05121373685185368063
# P
P cpFIT3
5
1 0 0 1 1
0.12765 1.0
1 0 0 2 1
0.33137 -1.86408077261819582482
1.58142 1.0
1 1 1 1 1
0.12175 1.0
1 1 1 2 1
0.40217 1.0
3.07684 -0.05121373685185368063
1 2 2 1 1
0.50000000 1.00000000
# P
P aug-cFIT3
6
1 0 0 1 1
0.12765 1.0
1 0 0 2 1
0.33137 -1.86408077261819582482
1.58142 1.0
1 1 1 1 1
0.12175 1.0
1 1 1 2 1
0.40217 1.0
3.07684 -0.05121373685185368063
1 0 0 1 1
0.042550 1.0
1 1 1 1 1
0.040583 1.0
# P
P aug-cpFIT3
7
1 0 0 1 1
0.12765 1.0
1 0 0 2 1
0.33137 -1.86408077261819582482
1.58142 1.0
1 1 1 1 1
0.12175 1.0
1 1 1 2 1
0.40217 1.0
3.07684 -0.05121373685185368063
1 0 0 1 1
0.042550 1.0
1 1 1 1 1
0.040583 1.0
1 2 2 1 1
0.50000000 1.00000000
# P
P FIT3
6
1 0 0 1 1
0.12765 1.0
1 0 0 1 1
0.33137 1.0
1 0 0 1 1
1.58142 1.0
1 1 1 1 1
0.12175 1.0
1 1 1 1 1
0.40217 1.0
1 1 1 1 1
3.07684 1.0
# P
P pFIT3
7
1 0 0 1 1
0.12765 1.0
1 0 0 1 1
0.33137 1.0
1 0 0 1 1
1.58142 1.0
1 1 1 1 1
0.12175 1.0
1 1 1 1 1
0.40217 1.0
1 1 1 1 1
3.07684 1.0
1 2 2 1 1
0.50000000 1.00000000
# P
P aug-FIT3
8
1 0 0 1 1
0.12765 1.0
1 0 0 1 1
0.33137 1.0
1 0 0 1 1
1.58142 1.0
1 1 1 1 1
0.12175 1.0
1 1 1 1 1
0.40217 1.0
1 1 1 1 1
3.07684 1.0
1 0 0 1 1
0.042550 1.0
1 1 1 1 1
0.040583 1.0
# P
P aug-pFIT3
9
1 0 0 1 1
0.12765 1.0
1 0 0 1 1
0.33137 1.0
1 0 0 1 1
1.58142 1.0
1 1 1 1 1
0.12175 1.0
1 1 1 1 1
0.40217 1.0
1 1 1 1 1
3.07684 1.0
1 2 2 1 1
0.50000000 1.00000000
1 0 0 1 1
0.04255 1.0
1 1 1 1 1
0.0405833 1.0
# S
S GTH-def2-QZVP
18
2 0 1 6 1 1
3.817590656735 0.075558928000 -0.019219238100
2.362751931093 -0.351216488200 -0.035664835200
0.861004180298 -0.099160602500 0.160834397000
0.417524512433 0.862753116400 0.507608206800
0.181513540673 0.307053614900 0.249563613200
0.070570776865 0.001592872500 0.025974500500
1 0 0 1 1
3.86293457 1.00000000
1 0 0 1 1
1.77946848 1.00000000
1 0 0 1 1
0.61064260 1.00000000
1 0 0 1 1
0.27412269 1.00000000
1 0 0 1 1
0.11325939 1.00000000
1 1 1 1 1
2.47019118 1.00000000
1 1 1 1 1
1.08282620 1.00000000
1 1 1 1 1
0.49271277 1.00000000
1 1 1 1 1
0.20483451 1.00000000
1 1 1 1 1
0.08074362 1.00000000
1 2 2 1 1
4.15900000 1.00000000
1 2 2 1 1
1.01900000 1.00000000
1 2 2 1 1
0.46400000 1.00000000
1 2 2 1 1
0.19400000 1.00000000
1 3 3 1 1
0.33500000 1.00000000
1 3 3 1 1
0.86900000 1.00000000
1 4 4 1 1
0.68300000 1.00000000
# S
S aug-GTH-def2-QZVP
20
2 0 1 6 1 1
3.817590656735 0.075558928000 -0.019219238100
2.362751931093 -0.351216488200 -0.035664835200
0.861004180298 -0.099160602500 0.160834397000
0.417524512433 0.862753116400 0.507608206800
0.181513540673 0.307053614900 0.249563613200
0.070570776865 0.001592872500 0.025974500500
1 0 0 1 1
3.86293457 1.00000000
1 0 0 1 1
1.77946848 1.00000000
1 0 0 1 1
0.61064260 1.00000000
1 0 0 1 1
0.27412269 1.00000000
1 0 0 1 1
0.11325939 1.00000000
1 1 1 1 1
2.47019118 1.00000000
1 1 1 1 1
1.08282620 1.00000000
1 1 1 1 1
0.49271277 1.00000000
1 1 1 1 1
0.20483451 1.00000000
1 1 1 1 1
0.08074362 1.00000000
1 2 2 1 1
4.15900000 1.00000000
1 2 2 1 1
1.01900000 1.00000000
1 2 2 1 1
0.46400000 1.00000000
1 2 2 1 1
0.19400000 1.00000000
1 3 3 1 1
0.33500000 1.00000000
1 3 3 1 1
0.86900000 1.00000000
1 4 4 1 1
0.68300000 1.00000000
1 0 0 1 1
0.04280000 1.00000000
1 1 1 1 1
0.03170000 1.00000000
# S
S cFIT3
4
1 0 0 1 1
0.16200 1.0
1 0 0 2 1
0.42758 -1.80160621054742464686
1.89759 1.0
1 1 1 1 1
0.15744 1.0
1 1 1 2 1
0.52147 1.0
3.84884 -0.06006386253139327919
# S
S cpFIT3
5
1 0 0 1 1
0.16200 1.0
1 0 0 2 1
0.42758 -1.80160621054742464686
1.89759 1.0
1 1 1 1 1
0.15744 1.0
1 1 1 2 1
0.52147 1.0
3.84884 -0.06006386253139327919
1 2 2 1 1
0.55000000 1.00000000
# S
S aug-cFIT3
6
1 0 0 1 1
0.16200 1.0
1 0 0 2 1
0.42758 -1.80160621054742464686
1.89759 1.0
1 1 1 1 1
0.15744 1.0
1 1 1 2 1
0.52147 1.0
3.84884 -0.06006386253139327919
1 0 0 1 1
0.0540 1.0
1 1 1 1 1
0.052480 1.0
# S
S aug-cpFIT3
7
1 0 0 1 1
0.16200 1.0
1 0 0 2 1
0.42758 -1.80160621054742464686
1.89759 1.0
1 1 1 1 1
0.15744 1.0
1 1 1 2 1
0.52147 1.0
3.84884 -0.06006386253139327919
1 0 0 1 1
0.0540 1.0
1 1 1 1 1
0.052480 1.0
1 2 2 1 1
0.55000000 1.00000000
# S
S FIT3
6
1 0 0 1 1
0.16200 1.0
1 0 0 1 1
0.42758 1.0
1 0 0 1 1
1.89759 1.0
1 1 1 1 1
0.15744 1.0
1 1 1 1 1
0.52147 1.0
1 1 1 1 1
3.84884 1.0
# S
S pFIT3
7
1 0 0 1 1
0.16200 1.0
1 0 0 1 1
0.42758 1.0
1 0 0 1 1
1.89759 1.0
1 1 1 1 1
0.15744 1.0
1 1 1 1 1
0.52147 1.0
1 1 1 1 1
3.84884 1.0
1 2 2 1 1
0.55000000 1.00000000
# S
S aug-FIT3
8
1 0 0 1 1
0.16200 1.0
1 0 0 1 1
0.42758 1.0
1 0 0 1 1
1.89759 1.0
1 1 1 1 1
0.15744 1.0
1 1 1 1 1
0.52147 1.0
1 1 1 1 1
3.84884 1.0
1 0 0 1 1
0.0540 1.0
1 1 1 1 1
0.052480 1.0
# S
S aug-pFIT3
9
1 0 0 1 1
0.16200 1.0
1 0 0 1 1
0.42758 1.0
1 0 0 1 1
1.89759 1.0
1 1 1 1 1
0.15744 1.0
1 1 1 1 1
0.52147 1.0
1 1 1 1 1
3.84884 1.0
1 2 2 1 1
0.55000000 1.00000000
1 0 0 1 1
0.054 1.0
1 1 1 1 1
0.05248 1.0
# Cl
Cl GTH-def2-QZVP
19
2 0 1 6 1 1
4.577034194110 0.065051807700 -0.018555371400
2.685006367322 -0.363216561500 -0.038757218600
1.107869270111 -0.013978112200 0.165913669300
0.515012065056 0.656897397000 0.409671142600
0.225105420962 0.492961793600 0.367216031300
0.089684813445 0.053468914400 0.129741292500
1 0 0 1 1
9.70835403 1.00000000
1 0 0 1 1
4.56406967 1.00000000
1 0 0 1 1
2.11947448 1.00000000
1 0 0 1 1
0.75722365 1.00000000
1 0 0 1 1
0.33747225 1.00000000
1 0 0 1 1
0.13860775 1.00000000
1 1 1 1 1
6.73697385 1.00000000
1 1 1 1 1
1.24210958 1.00000000
1 1 1 1 1
0.55669714 1.00000000
1 1 1 1 1
0.23387801 1.00000000
1 1 1 1 1
0.09316449 1.00000000
1 2 2 1 1
5.19100000 1.00000000
1 2 2 1 1
1.27600000 1.00000000
1 2 2 1 1
0.58300000 1.00000000
1 2 2 1 1
0.24300000 1.00000000
1 3 3 1 1
0.42300000 1.00000000
1 3 3 1 1
1.08900000 1.00000000
1 4 4 1 1
0.82700000 1.00000000
# Cl
Cl aug-GTH-def2-QZVP
21
2 0 1 6 1 1
4.577034194110 0.065051807700 -0.018555371400
2.685006367322 -0.363216561500 -0.038757218600
1.107869270111 -0.013978112200 0.165913669300
0.515012065056 0.656897397000 0.409671142600
0.225105420962 0.492961793600 0.367216031300
0.089684813445 0.053468914400 0.129741292500
1 0 0 1 1
9.70835403 1.00000000
1 0 0 1 1
4.56406967 1.00000000
1 0 0 1 1
2.11947448 1.00000000
1 0 0 1 1
0.75722365 1.00000000
1 0 0 1 1
0.33747225 1.00000000
1 0 0 1 1
0.13860775 1.00000000
1 1 1 1 1
6.73697385 1.00000000
1 1 1 1 1
1.24210958 1.00000000
1 1 1 1 1
0.55669714 1.00000000
1 1 1 1 1
0.23387801 1.00000000
1 1 1 1 1
0.09316449 1.00000000
1 2 2 1 1
5.19100000 1.00000000
1 2 2 1 1
1.27600000 1.00000000
1 2 2 1 1
0.58300000 1.00000000
1 2 2 1 1
0.24300000 1.00000000
1 3 3 1 1
0.42300000 1.00000000
1 3 3 1 1
1.08900000 1.00000000
1 4 4 1 1
0.82700000 1.00000000
1 0 0 1 1
0.05190000 1.00000000
1 1 1 1 1
0.03760000 1.00000000
# Cl
Cl cFIT3
4
1 0 0 1 1
0.18587 1.0
1 0 0 2 1
0.52041 -2.18405793161604089292
2.25403 1.0
1 1 1 1 1
0.17926 1.0
1 1 1 2 1
0.63495 1.0
4.72390 -0.05317939115468837269
# Cl
Cl cpFIT3
5
1 0 0 1 1
0.18587 1.0
1 0 0 2 1
0.52041 -2.18405793161604089292
2.25403 1.0
1 1 1 1 1
0.17926 1.0
1 1 1 2 1
0.63495 1.0
4.72390 -0.05317939115468837269
1 2 2 1 1
0.60000000 1.00000000
# Cl
Cl aug-cFIT3
6
1 0 0 1 1
0.18587 1.0
1 0 0 2 1
0.52041 -2.18405793161604089292
2.25403 1.0
1 1 1 1 1
0.17926 1.0
1 1 1 2 1
0.63495 1.0
4.72390 -0.05317939115468837269
1 0 0 1 1
0.0619566 1.0
1 1 1 1 1
0.059753 1.0
# Cl
Cl aug-cpFIT3
7
1 0 0 1 1
0.18587 1.0
1 0 0 2 1
0.52041 -2.18405793161604089292
2.25403 1.0
1 1 1 1 1
0.17926 1.0
1 1 1 2 1
0.63495 1.0
4.72390 -0.05317939115468837269
1 0 0 1 1
0.0619566 1.0
1 1 1 1 1
0.059753 1.0
1 2 2 1 1
0.60000000 1.00000000
# Cl
Cl FIT3
6
1 0 0 1 1
0.18587 1.0
1 0 0 1 1
0.52041 1.0
1 0 0 1 1
2.25403 1.0
1 1 1 1 1
0.17926 1.0
1 1 1 1 1
0.63495 1.0
1 1 1 1 1
4.72390 1.0
# Cl
Cl pFIT3
7
1 0 0 1 1
0.18587 1.0
1 0 0 1 1
0.52041 1.0
1 0 0 1 1
2.25403 1.0
1 1 1 1 1
0.17926 1.0
1 1 1 1 1
0.63495 1.0
1 1 1 1 1
4.72390 1.0
1 2 2 1 1
0.60000000 1.00000000
# Cl
Cl aug-FIT3
8
1 0 0 1 1
0.18587 1.0
1 0 0 1 1
0.52041 1.0
1 0 0 1 1
2.25403 1.0
1 1 1 1 1
0.17926 1.0
1 1 1 1 1
0.63495 1.0
1 1 1 1 1
4.72390 1.0
1 0 0 1 1
0.0619566 1.0
1 1 1 1 1
0.059753 1.0
# Cl
Cl aug-pFIT3
9
1 0 0 1 1
0.18587 1.0
1 0 0 1 1
0.52041 1.0
1 0 0 1 1
2.25403 1.0
1 1 1 1 1
0.17926 1.0
1 1 1 1 1
0.63495 1.0
1 1 1 1 1
4.72390 1.0
1 2 2 1 1
0.60000000 1.00000000
1 0 0 1 1
0.061957 1.0
1 1 1 1 1
0.059753 1.0
# Br
Br GTH-def2-QZVP
16
1 0 0 1 1
3.96661806 1.00000000
1 0 0 1 1
1.83568160 1.00000000
1 0 0 1 1
0.59084779 1.00000000
1 0 0 1 1
0.28863218 1.00000000
1 0 0 1 1
0.12153381 1.00000000
1 1 1 1 1
2.43828455 1.00000000
1 1 1 1 1
1.18000000 1.00000000
1 1 1 1 1
0.51047565 1.00000000
1 1 1 1 1
0.21215852 1.00000000
1 1 1 1 1
0.08394360 1.00000000
1 2 2 1 1
1.43935918 1.00000000
1 2 2 1 1
0.59350441 1.00000000
1 2 2 1 1
0.23000000 1.00000000
1 3 3 1 1
0.34070000 1.00000000
1 3 3 1 1
0.82570000 1.00000000
1 4 4 1 1
0.64910000 1.00000000
# Br
Br cFIT3
4
1 0 0 1 1
0.17274 1.0
1 0 0 2 1
0.47655 -1.77344089111734826147
1.59504 1.0
1 1 1 1 1
0.13852 1.0
1 1 1 2 1
0.45762 1.0
2.72043 -0.12094629352397937017
# Br
Br cpFIT3
5
1 0 0 1 1
0.17274 1.0
1 0 0 2 1
0.47655 -1.77344089111734826147
1.59504 1.0
1 1 1 1 1
0.13852 1.0
1 1 1 2 1
0.45762 1.0
2.72043 -0.12094629352397937017
1 2 2 1 1
1.32429969 1.00000000
# Br
Br FIT3
6
1 0 0 1 1
0.17274 1.0
1 0 0 1 1
0.47655 1.0
1 0 0 1 1
1.59504 1.0
1 1 1 1 1
0.13852 1.0
1 1 1 1 1
0.45762 1.0
1 1 1 1 1
2.72043 1.0
# Br
Br pFIT3
7
1 0 0 1 1
0.17274 1.0
1 0 0 1 1
0.47655 1.0
1 0 0 1 1
1.59504 1.0
1 1 1 1 1
0.13852 1.0
1 1 1 1 1
0.45762 1.0
1 1 1 1 1
2.72043 1.0
1 2 2 1 1
1.32429969 1.00000000
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