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cp2k/data/BASIS_ccGRB_UZH
Frederick Stein 4e96ea1a00
Fix typos with Cs in BASIS_ccGRB_UZH (#4698)
2026-01-15 16:03:30 +01:00

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#
# Version 1.0
# 16.April 2021
#
# Geometrical Response Basis Valence Set
# Polarization Functions from correlation consistent sets
# Augmentation Functions from correlation consistent sets
#
##################################################################################################
# Hydrogen
##################################################################################################
H ccGRB-D-q1
2
1 0 0 4 2
6.90339577439 0.0311091216 -0.0411542851
1.66298796710 0.1291635041 -0.1529874389
0.400604147453 0.4576989947 -1.0868770865
0.965032135717E-01 0.5340312812 1.2518888601
1 1 1 1 1
7.270000E-01 1.0000000
H ccGRB-T-q1
3
1 0 0 5 3
11.3120158882 0.0137664215 -0.0124717423 0.0556523024
3.36792909107 0.0511429431 -0.0724951109 -0.0382462505
1.00273430258 0.1903638359 -0.2360246072 1.7305218973
0.298544314440 0.4435473398 -1.0353929483 -2.3259814458
0.888856673744E-01 0.4536860295 1.3751384237 1.0514938141
1 1 1 2 2
1.407000E+00 1.000000E+00 0.000000E+00
3.880000E-01 0.000000E+00 1.000000E+00
1 2 2 1 1
1.057000E+00 1.0000000
H ccGRB-Q-q1
4
1 0 0 6 4
38.0625232032 -0.0000067554 -0.0005773362 -0.0075183601 -0.0734558449
11.3284830971 0.0137445072 -0.0114479984 0.0684762826 0.3659780960
3.37167687484 0.0510965654 -0.0734563510 -0.0518354518 -2.2302796619
1.00350636981 0.1902711864 -0.2349925123 1.7400650285 2.5916296304
0.298671869114 0.4436116288 -1.0360779034 -2.3297055207 -1.4821288927
0.888931929917E-01 0.4537900203 1.3751636789 1.0522303856 0.4763576799
1 1 1 3 3
2.292000E+00 1.000000E+00 0.000000E+00 0.000000E+00
8.380000E-01 0.000000E+00 1.000000E+00 0.000000E+00
2.920000E-01 0.000000E+00 0.000000E+00 1.000000E+00
1 2 2 2 2
2.062000E+00 1.000000E+00 0.000000E+00
6.620000E-01 0.000000E+00 1.000000E+00
1 3 3 1 1
1.397000E+00 1.0000000
H aug-cc-D
2
1 0 0 1 1
0.0297400 1.0000000
1 1 1 1 1
0.1410000 1.0000000
H aug-cc-T
3
1 0 0 1 1
0.0252600 1.0000000
1 1 1 1 1
0.1020000 1.0000000
1 2 2 1 1
0.2470000 1.0000000
H aug-cc-Q
4
1 0 0 1 1
0.0236300 1.0000000
1 1 1 1 1
0.0848000 1.0000000
1 2 2 1 1
0.1900000 1.0000000
1 3 3 1 1
0.3600000 1.0000000
###############################################################################################
# Helium
###############################################################################################
He ccGRB-D-q2
2
1 0 0 4 2
11.4490633336 0.0686447130 -0.0728492075
3.07306714973 0.2257647745 -0.2689828353
0.824848411751 0.4923478377 -0.8733372485
0.221399295629 0.3812145632 1.3000427686
1 1 1 1 1
1.275000E+00 1.0000000
He ccGRB-T-q2
3
1 0 0 5 3
13.1250566113 -0.0502787063 0.0438766086 -0.0882657839
4.36662815326 -0.1396280416 0.1608015549 -0.1990266543
1.45275117613 -0.3221913501 0.4330155778 -1.3564223447
0.483321662775 -0.4409669696 0.4423841124 2.6616961235
0.160798238229 -0.2190196619 -1.2473236416 -1.4726123086
1 1 1 2 2
3.044000E+00 1.000000E+00 0.000000E+00
7.580000E-01 0.000000E+00 1.000000E+00
1 2 2 1 1
1.965000E+00 1.0000000
He ccGRB-Q-q2
4
1 0 0 6 4
34.7880581342 -0.0017383975 0.0026222049 0.0021947066 0.0579474399
11.8018607639 -0.0571322427 0.0477944576 -0.1049016719 -0.1129922826
4.00378534936 -0.1463494703 0.1752592756 -0.2147627582 2.1864257914
1.35828556568 -0.3299743550 0.4409874470 -1.3197773984 -3.4804722311
0.460798848326 -0.4305634404 0.3930712228 2.7093573959 2.4622903316
0.156326168800 -0.2066238799 -1.2321101267 -1.5286709027 -0.8579243017
1 1 1 3 3
5.994000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.745000E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.600000E-01 0.000000E+00 0.000000E+00 1.000000E+00
1 2 2 2 2
4.299000E+00 1.000000E+00 0.000000E+00
1.223000E+00 0.000000E+00 1.000000E+00
1 3 3 1 1
2.680000E+00 1.0000000
He aug-cc-D
2
1 0 0 1 1
0.0725500 1.0000000
1 1 1 1 1
0.2473000 1.0000000
He aug-cc-T
3
1 0 0 1 1
0.0513800 1.0000000
1 1 1 1 1
0.1993000 1.0000000
1 2 2 1 1
0.4592000 1.0000000
He aug-cc-Q
4
1 0 0 1 1
0.0481900 1.0000000
1 1 1 1 1
0.1626000 1.0000000
1 2 2 1 1
0.3510000 1.0000000
1 3 3 1 1
0.6906000 1.0000000
########################################################################################################
# Lithium
########################################################################################################
Li ccGRB-D-q3
3
1 0 0 6 3
7.50065015428 0.2651252539 -0.0467646301 0.1198580565
2.34426410869 0.4235450651 -0.1149233906 0.0981440558
0.732679714192 0.4066335600 -0.1044792620 0.9339223129
0.228992783534 0.0382044878 -0.2313772855 -2.4453212890
0.715697376290E-01 0.0018805114 1.2211683904 1.4020915642
0.223685098946E-01 -0.0002138299 -0.0299017794 -0.0088919987
1 1 1 4 2
1.534000E+00 2.278400E-02 0.000000E+00
2.749000E-01 1.391070E-01 0.000000E+00
7.362000E-02 5.003750E-01 0.000000E+00
2.403000E-02 5.084740E-01 1.000000E+00
1 2 2 1 1
1.144000E-01 1.0000000
Li ccGRB-T-q3
4
1 0 0 7 4
7.79229786910 -0.2354194643 0.0448768402 -0.0457186367 0.2599069039
3.04619942502 -0.2912226743 0.0535147006 -0.2392432547 -0.5639357265
1.19083370437 -0.4022979839 0.1576300156 0.1535331655 2.8280747554
0.465525959927 -0.1956282011 -0.0214769317 -1.3262239544 -5.1763600143
0.181985459910 -0.0092517969 0.3594761814 3.3729427064 3.9423798380
0.711425580302E-01 -0.0014370342 -1.3458519243 -2.0815761136 -1.2647343934
0.278113623230E-01 0.0001703572 0.0548083701 0.0605453229 -0.0637791538
1 1 1 5 3
3.266000E+00 8.630000E-03 0.000000E+00 0.000000E+00
6.511000E-01 4.753800E-02 0.000000E+00 0.000000E+00
1.696000E-01 2.097720E-01 0.000000E+00 0.000000E+00
5.578000E-02 5.285220E-01 1.000000E+00 0.000000E+00
2.050000E-02 3.827440E-01 0.000000E+00 1.000000E+00
1 2 2 2 2
1.900000E-01 1.000000E+00 0.000000E+00
7.250000E-02 0.000000E+00 1.000000E+00
1 3 3 1 1
1.270000E-01 1.0000000
Li ccGRB-Q-q3
5
1 0 0 8 5
17.5567234641 0.0111684872 0.0026946146 -0.0182337757 -0.0421172573 0.3328929607
7.01072111031 0.2600828352 0.0479902974 -0.0150010642 0.3709799680 -1.3106834447
2.79950929266 0.2772264301 0.0542889650 -0.3011542144 -0.7047911905 4.5278100427
1.11789531439 0.4064383203 0.1609554964 0.2493498160 3.0256247271 -6.8050417483
0.446396065626 0.1666648695 -0.0383193627 -1.4466469709 -5.5108690900 5.6768555489
0.178254121689 0.0149470087 0.3813711409 3.5372063001 4.2438959274 -3.6818484071
0.711801342932E-01 -0.0013042914 -1.3644498420 -2.1845531881 -1.3802642715 2.1738607103
0.284235307996E-01 0.0001264691 0.0582160018 0.0696317448 -0.0521025895 -0.8630713862
1 1 1 6 4
6.250000E+00 3.388000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.370000E+00 1.931600E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.672000E-01 7.910400E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.192000E-01 2.740950E-01 1.000000E+00 0.000000E+00 0.000000E+00
4.474000E-02 5.194880E-01 0.000000E+00 1.000000E+00 0.000000E+00
1.795000E-02 2.844230E-01 0.000000E+00 0.000000E+00 1.000000E+00
1 2 2 3 3
3.352000E-01 1.000000E+00 0.000000E+00 0.000000E+00
1.482000E-01 0.000000E+00 1.000000E+00 0.000000E+00
6.560000E-02 0.000000E+00 0.000000E+00 1.000000E+00
1 3 3 2 2
2.280000E-01 1.000000E+00 0.000000E+00
1.135000E-01 0.000000E+00 1.000000E+00
1 4 4 1 1
2.319000E-01 1.0000000
Li aug-cc-D
3
1 0 0 1 1
8.600000E-03 1.000000E+00
1 1 1 1 1
5.800000E-03 1.000000E+00
1 2 2 1 1
7.330000E-02 1.000000E+00
Li aug-cc-T
4
1 0 0 1 1
7.600000E-03 1.000000E+00
1 1 1 1 1
9.100000E-03 1.000000E+00
1 2 2 1 1
4.280000E-02 1.000000E+00
1 3 3 1 1
8.120000E-02 1.000000E+00
Li aug-cc-Q
5
1 0 0 1 1
6.400000E-03 1.000000E+00
1 1 1 1 1
7.500000E-03 1.000000E+00
1 2 2 1 1
2.720000E-02 1.000000E+00
1 3 3 1 1
5.040000E-02 1.000000E+00
1 4 4 1 1
1.041000E-01 1.000000E+00
###########################################################################################
# Beryllium
###########################################################################################
Be ccGRB-D-q4
3
1 0 0 6 3
12.1363413409 -0.2987469783 -0.0594495766 0.1184028162
3.82538782083 -0.4551488038 -0.1349898119 0.0875741162
1.20576634825 -0.3558747527 -0.1570641210 0.8502559621
0.380058847541 -0.0112564461 0.0317397975 -2.4337365396
0.119794956795 -0.0043008276 1.0567603273 1.5345471163
0.377594989998E-01 0.0005847707 -0.0295395279 -0.0070751801
1 1 1 4 2
3.619000E+00 2.911100E-02 0.000000E+00
7.110000E-01 1.693650E-01 0.000000E+00
1.951000E-01 5.134580E-01 0.000000E+00
6.018000E-02 4.793380E-01 1.000000E+00
1 2 2 1 1
2.354000E-01 1.0000000
Be ccGRB-T-q4
4
1 0 0 7 4
12.6835988977 -0.2616035572 -0.0544398065 0.0477537487 -0.2087991045
4.97342193612 -0.3261278649 -0.0749428883 0.2237860686 0.1922836656
1.95015042293 -0.3897344881 -0.1751775281 -0.1203003408 -2.1310919112
0.764682088287 -0.1463920399 -0.0203854013 1.1253681704 4.6846341065
0.299842868157 0.0010337169 -0.0081625192 -3.2437153892 -3.7736706546
0.117572710230 -0.0021085605 1.0919952964 2.2060289998 1.1632782662
0.461019542530E-01 0.0002962591 -0.0498386847 -0.0718889922 0.1260271317
1 1 1 5 3
7.436000E+00 1.073600E-02 0.000000E+00 0.000000E+00
1.577000E+00 6.285400E-02 0.000000E+00 0.000000E+00
4.352000E-01 2.481800E-01 0.000000E+00 0.000000E+00
1.438000E-01 5.236990E-01 1.000000E+00 0.000000E+00
4.994000E-02 3.534250E-01 0.000000E+00 1.000000E+00
1 2 2 2 2
3.493000E-01 1.000000E+00 0.000000E+00
1.724000E-01 0.000000E+00 1.000000E+00
1 3 3 1 1
3.423000E-01 1.0000000
Be ccGRB-Q-q4
5
1 0 0 8 5
29.0336887016 0.0099398603 -0.0037415383 0.0152774188 0.0140137956 0.2423750673
11.5894149566 0.2865418469 -0.0557093535 0.0240018527 -0.2599729076 -0.9635681978
4.62616171227 0.3104564058 -0.0794915088 0.2695715031 0.2523385941 2.8601608435
1.84663093591 0.3913365634 -0.1734885691 -0.1852460171 -2.2181906447 -3.5796683273
0.737122051833 0.1218255209 -0.0085439278 1.1972856953 4.9050992464 1.4457682815
0.294237959915 0.0053121514 -0.0153886086 -3.3571056233 -4.0160326428 1.4779067340
0.117451345866 -0.0006337765 1.0974435600 2.2880656884 1.2702498894 -3.0662294816
0.468832051774E-01 0.0000942602 -0.0521423253 -0.0810446062 0.1101009087 2.0054884622
1 1 1 6 4
1.403000E+01 4.099000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.168000E+00 2.562600E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.024000E-01 1.037680E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.036000E-01 3.115470E-01 1.000000E+00 0.000000E+00 0.000000E+00
1.130000E-01 4.981280E-01 0.000000E+00 1.000000E+00 0.000000E+00
4.286000E-02 2.588760E-01 0.000000E+00 0.000000E+00 1.000000E+00
1 2 2 3 3
1.128800E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.569000E-01 0.000000E+00 1.000000E+00 0.000000E+00
1.850000E-01 0.000000E+00 0.000000E+00 1.000000E+00
1 3 3 2 2
4.768000E-01 1.000000E+00 0.000000E+00
2.521000E-01 0.000000E+00 1.000000E+00
1 4 4 1 1
4.131000E-01 1.0000000
Be aug-cc-D
3
1 0 0 1 1
1.790000E-02 1.000000E+00
1 1 1 1 1
1.110000E-02 1.000000E+00
1 2 2 1 1
7.220000E-02 1.000000E+00
Be aug-cc-T
4
1 0 0 1 1
1.470000E-02 1.000000E+00
1 1 1 1 1
9.300000E-03 1.000000E+00
1 2 2 1 1
5.880000E-02 1.000000E+00
1 3 3 1 1
1.188000E-01 1.000000E+00
Be aug-cc-Q
5
1 0 0 1 1
1.410000E-02 1.000000E+00
1 1 1 1 1
8.400000E-03 1.000000E+00
1 2 2 1 1
5.560000E-02 1.000000E+00
1 3 3 1 1
9.050000E-02 1.000000E+00
1 4 4 1 1
1.654000E-01 1.000000E+00
###################################################################################################
# Boron
###################################################################################################
B ccGRB-D-q3
2
1 0 1 4 2 2
3.01032644249 -0.1311055785 0.1152209293 0.0649704583 -0.0763950332
0.914135978623 -0.0201770377 0.0865040656 0.2190550366 -0.2178169001
0.277592680853 0.6974721087 -1.6284661788 0.4584490982 -0.8568358804
0.842956608920E-01 0.4120112662 1.5919948786 0.4807894438 1.1628849471
1 2 2 1 1
3.430000E-01 1.0000000
B ccGRB-T-q3
3
1 0 1 5 3 3
3.98508974995 -0.0689312563 0.0579084830 0.0517631107 0.0367520796 -0.0299871195 0.0845450404
1.48734246304 -0.1393439641 0.1573327139 -1.0326226918 0.1083139188 -0.1412356869 0.0096033134
0.555116130667 0.2366772427 -0.3492855272 3.6375415668 0.2832273735 -0.2437509713 1.5090269005
0.207184240472 0.6264997649 -1.3733228531 -3.9639624648 0.3831378639 -0.8032496243 -2.2408031769
0.773267198136E-01 0.3006512998 1.7113561120 1.6953086795 0.4167279506 1.2767205359 1.0741339163
1 2 2 2 2
6.610000E-01 1.000000E+00 0.000000E+00
1.990000E-01 0.000000E+00 1.000000E+00
1 3 3 1 1
4.900000E-01 1.0000000
B ccGRB-Q-q3
4
1 0 1 6 4 4
7.70443632672 -0.0083479148 0.0042742365 -0.0344875093 -0.7400660425 0.0029619513 -0.0065204427 -0.0008270906 -0.2495688531
3.06748438481 -0.0954857557 0.0907478712 0.0562186266 3.0946964738 0.0547432917 -0.0375765664 0.1156023890 0.8058797702
1.22130420085 -0.1051808096 0.1184120238 -1.0105363507 -6.2188479990 0.1152508296 -0.1728862016 0.0286448413 -2.7679787888
0.486256412065 0.2990336784 -0.4535285161 3.9433996335 5.9499312116 0.3013059105 -0.2201381776 1.5493774077 3.3791993130
0.193600659123 0.5784543836 -1.3012225888 -4.5858848800 -3.3634455901 0.3420056917 -0.8236516599 -2.4846394383 -2.1293989728
0.770811742174E-01 0.2864574664 1.7481659553 2.0145510154 1.0172561531 0.4122024517 1.3254875388 1.2263581573 0.7153748478
1 2 2 3 3
1.110000E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.020000E-01 0.000000E+00 1.000000E+00 0.000000E+00
1.450000E-01 0.000000E+00 0.000000E+00 1.000000E+00
1 3 3 2 2
8.820000E-01 1.000000E+00 0.000000E+00
3.110000E-01 0.000000E+00 1.000000E+00
1 4 4 1 1
6.730000E-01 1.0000000
B aug-cc-D
3
1 0 0 1 1
0.0310500 1.0000000
1 1 1 1 1
0.0237800 1.0000000
1 2 2 1 1
0.0904000 1.0000000
B aug-cc-T
4
1 0 0 1 1
0.0291400 1.0000000
1 1 1 1 1
0.0209600 1.0000000
1 2 2 1 1
0.0604000 1.0000000
1 3 3 1 1
0.1630000 1.0000000
B aug-cc-Q
5
1 0 0 1 1
0.0272100 1.0000000
1 1 1 1 1
0.0187800 1.0000000
1 2 2 1 1
0.0466000 1.0000000
1 3 3 1 1
0.1130000 1.0000000
1 4 4 1 1
0.2730000 1.0000000
########################################################################################################
# Carbon
########################################################################################################
C ccGRB-D-q4
2
1 0 1 4 2 2
4.56058691230 -0.1394772308 0.1150112652 0.0751468900 -0.0837753954
1.38685793406 0.0016355027 0.0730411689 0.2528054881 -0.2342281258
0.421738466178 0.6908152053 -1.6116906730 0.4669241473 -0.7948494047
0.128249137483 0.4067642079 1.5916701193 0.4378918210 1.1682600316
1 2 2 1 1
5.500000E-01 1.0000000
C ccGRB-T-q4
3
1 0 1 5 3 3
5.74965333683 -0.0817248572 0.0742180236 0.0328300494 -0.0445219171 0.0349845065 -0.1018761863
2.18308423078 -0.1283127493 0.1089142969 -0.9797153278 -0.1325026187 0.1631629013 -0.0309007047
0.828894627117 0.2645234113 -0.2900627899 3.6704859923 -0.3058370658 0.2303314955 -1.4679692809
0.314722763866 0.5948028258 -1.4416458674 -4.0705870600 -0.3737517062 0.7607717879 2.2997380071
0.119496996186 0.3081740799 1.7553695503 1.7347119026 -0.3790589051 -1.2876663678 -1.1229988683
1 2 2 2 2
1.097000E+00 1.000000E+00 0.000000E+00
3.180000E-01 0.000000E+00 1.000000E+00
1 3 3 1 1
7.610000E-01 1.0000000
C ccGRB-Q-q4
4
1 0 1 6 4 4
12.3127808319 -0.0065579366 0.0027181419 -0.0541280007 -0.4819310256 0.0016288066 -0.0044396549 -0.0119434714 -0.1297485200
4.87131571086 -0.0977718469 0.0963887474 0.1120396076 2.5404087216 0.0587042030 -0.0410236762 0.1483537558 0.5221930337
1.92724268212 -0.1048045756 0.0749424604 -1.0632109079 -5.6948673139 0.1371183256 -0.1835794744 0.0049372157 -2.4779056409
0.762476623620 0.3026830906 -0.3333623532 3.9446504989 5.5793813637 0.3147663871 -0.2106171009 1.5236687044 3.1935255069
0.301659260123 0.5628665684 -1.4212561158 -4.5062707068 -3.1569832700 0.3469750381 -0.7770500795 -2.4706957086 -2.0263534300
0.119345703722 0.3005538098 1.7897834909 1.9460486112 0.9491837251 0.3765568930 1.3186272781 1.2256984086 0.6782822744
1 2 2 3 3
1.848000E+00 1.000000E+00 0.000000E+00 0.000000E+00
6.490000E-01 0.000000E+00 1.000000E+00 0.000000E+00
2.280000E-01 0.000000E+00 0.000000E+00 1.000000E+00
1 3 3 2 2
1.419000E+00 1.000000E+00 0.000000E+00
4.850000E-01 0.000000E+00 1.000000E+00
1 4 4 1 1
1.011000E+00 1.0000000
C aug-cc-D
3
1 0 0 1 1
0.0469000 1.0000000
1 1 1 1 1
0.0404100 1.0000000
1 2 2 1 1
0.1510000 1.0000000
C aug-cc-T
4
1 0 0 1 1
0.0440200 1.0000000
1 1 1 1 1
0.0356900 1.0000000
1 2 2 1 1
0.1000000 1.0000000
1 3 3 1 1
0.2680000 1.0000000
C aug-cc-Q
5
1 0 0 1 1
0.0414500 1.0000000
1 1 1 1 1
0.0321800 1.0000000
1 2 2 1 1
0.0766000 1.0000000
1 3 3 1 1
0.1870000 1.0000000
1 4 4 1 1
0.4240000 1.0000000
#############################################################################################
# Nitrogen
#############################################################################################
N ccGRB-D-q5
2
1 0 1 4 2 2
6.36567189126 -0.1459277055 0.1181160924 0.0846551208 -0.0881654758
1.91149639658 0.0229304172 0.0367839039 0.2789257877 -0.2486233276
0.573987873792 0.7034904131 -1.5456206554 0.4783330041 -0.7320065496
0.172358200544 0.3812741771 1.5729341738 0.3995966799 1.1626958859
1 2 2 1 1
8.170000E-01 1.0000000
N ccGRB-T-q5
3
1 0 1 5 3 3
8.00110257746 -0.0870396031 0.0755929895 0.0155486042 -0.0504414681 0.0391612792 -0.1074982950
2.99673785415 -0.1247262063 0.1024860322 -0.8670581310 -0.1516180195 0.1685977388 -0.0675584723
1.12240002919 0.3014339021 -0.3407053979 3.4754330917 -0.3285567808 0.2438025309 -1.3604087145
0.420384393577 0.5914117420 -1.3192658765 -3.9398880902 -0.3789623321 0.6694972957 2.2347549938
0.157451027947 0.2789839220 1.7054404300 1.7044313768 -0.3354846342 -1.2610218603 -1.1146415141
1 2 2 2 2
1.654000E+00 1.000000E+00 0.000000E+00
4.690000E-01 0.000000E+00 1.000000E+00
1 3 3 1 1
1.093000E+00 1.0000000
N ccGRB-Q-q5
4
1 0 1 6 4 4
17.9921342323 -0.0055039483 0.0023726560 -0.0490607641 -0.3636986469 0.0019030094 -0.0040468051 -0.0101348420 -0.1002730106
6.97103605900 -0.1010155501 0.0934741560 0.0877902089 2.0944903909 0.0624868058 -0.0443058463 0.1467691182 0.3479322692
2.70092158653 -0.1022893536 0.0728507017 -0.9345639527 -5.0962273174 0.1574310955 -0.1852786838 0.0448507464 -2.2036502187
1.04646961439 0.3318577471 -0.3757325746 3.6804763703 5.0782575408 0.3331167026 -0.2277421568 1.3993424373 2.9529884900
0.405453701178 0.5641128289 -1.2959672928 -4.2748901220 -2.8922722106 0.3579080703 -0.6783741354 -2.3648378586 -1.8887676547
0.157092668088 0.2724775261 1.7286409051 1.8702851014 0.8771490077 0.3323231068 1.2825768724 1.1956758244 0.6364366411
1 2 2 3 3
2.837000E+00 1.000000E+00 0.000000E+00 0.000000E+00
9.680000E-01 0.000000E+00 1.000000E+00 0.000000E+00
3.350000E-01 0.000000E+00 0.000000E+00 1.000000E+00
1 3 3 2 2
2.027000E+00 1.000000E+00 0.000000E+00
6.850000E-01 0.000000E+00 1.000000E+00
1 4 4 1 1
1.427000E+00 1.0000000
N aug-cc-D
3
1 0 0 1 1
0.0612400 1.0000000
1 1 1 1 1
0.0561100 1.0000000
1 2 2 1 1
0.2300000 1.0000000
N aug-cc-T
4
1 0 0 1 1
0.0576000 1.0000000
1 1 1 1 1
0.0491000 1.0000000
1 2 2 1 1
0.1510000 1.0000000
1 3 3 1 1
0.3640000 1.0000000
N aug-cc-Q
5
1 0 0 1 1
0.0546400 1.0000000
1 1 1 1 1
0.0440200 1.0000000
1 2 2 1 1
0.1110000 1.0000000
1 3 3 1 1
0.2450000 1.0000000
1 4 4 1 1
0.5590000 1.0000000
##############################################################################################
# Oxygen
##############################################################################################
O ccGRB-D-q6
2
1 0 1 4 2 2
8.32970090921 -0.1542784611 0.1256091090 0.0951673473 -0.0912616004
2.44908536977 0.0558109780 -0.0270075163 0.3062541994 -0.2652791038
0.720076172458 0.7242898990 -1.4325563604 0.4898858110 -0.6583339209
0.211715647213 0.3390327299 1.5400065846 0.3593655285 1.1501266216
1 2 2 1 1
1.185000E+00 1.0000000
O ccGRB-T-q6
3
1 0 1 5 3 3
10.2515434043 -0.1006868312 0.0752267471 -0.0405657248 -0.0598706434 0.0453151250 -0.1005507646
3.66383890873 -0.1049272484 0.1158125026 -0.5610196772 -0.1853475680 0.1702847653 -0.1495315387
1.30943361597 0.3937785408 -0.5855442169 2.9095670802 -0.3685248731 0.2907905555 -1.1226903345
0.467983565147 0.5933102063 -0.8293722594 -3.5818100184 -0.3922146855 0.4530701784 2.0488825899
0.167254463744 0.1825987011 1.4937922530 1.6673457655 -0.2541082550 -1.1757312419 -1.0817742171
1 2 2 2 2
2.314000E+00 1.000000E+00 0.000000E+00
6.450000E-01 0.000000E+00 1.000000E+00
1 3 3 1 1
1.428000E+00 1.0000000
O ccGRB-Q-q6
4
1 0 1 6 4 4
23.2438724913 -0.0071293025 0.0061364269 -0.0302807448 -0.2620921470 0.0035522147 -0.0041437433 -0.0031796078 -0.0758157560
8.64107435504 -0.1199924122 0.0906715286 -0.0224426745 1.6745080752 0.0758378513 -0.0548414431 0.1320322148 0.1767241321
3.21238064085 -0.0641337663 0.0813193884 -0.5154903549 -4.4335410840 0.1963789763 -0.1867567862 0.1473185781 -1.8684327693
1.19422527312 0.4255747556 -0.6529333792 2.9794692508 4.5575313140 0.3700080562 -0.2785362411 1.1202965100 2.6477958885
0.443961710150 0.5577340183 -0.7349540289 -3.8551062389 -2.6714557412 0.3684238247 -0.4396920588 -2.1580265842 -1.7328135703
0.165045912622 0.1715761639 1.4821285348 1.8348864113 0.8409654358 0.2463177032 1.1853724922 1.1657039424 0.5988942730
1 2 2 3 3
3.775000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.300000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.440000E-01 0.000000E+00 0.000000E+00 1.000000E+00
1 3 3 2 2
2.666000E+00 1.000000E+00 0.000000E+00
8.590000E-01 0.000000E+00 1.000000E+00
1 4 4 1 1
1.846000E+00 1.0000000
O aug-cc-D
3
1 0 0 1 1
0.0789600 1.0000000
1 1 1 1 1
0.0685600 1.0000000
1 2 2 1 1
0.3320000 1.0000000
O aug-cc-T
4
1 0 0 1 1
0.0737600 1.0000000
1 1 1 1 1
0.0597400 1.0000000
1 2 2 1 1
0.2140000 1.0000000
1 3 3 1 1
0.5000000 1.0000000
O aug-cc-Q
5
1 0 0 1 1
0.0695900 1.0000000
1 1 1 1 1
0.0534800 1.0000000
1 2 2 1 1
0.1540000 1.0000000
1 3 3 1 1
0.3240000 1.0000000
1 4 4 1 1
0.7140000 1.0000000
################################################################################################
# Fluorine
################################################################################################
F ccGRB-D-q7
2
1 0 1 4 2 2
10.9572986717 -0.1507854881 0.1192947789 0.0968477682 -0.0917051846
3.20799690233 0.0478434701 -0.0055418694 0.3123175239 -0.2638558503
0.939213617674 0.7199838119 -1.4521902578 0.4898290470 -0.6508214682
0.274976019766 0.3484663737 1.5404464886 0.3536029889 1.1497721641
1 2 2 1 1
1.640000E+00 1.0000000
F ccGRB-T-q7
3
1 0 1 5 3 3
13.7412565818 -0.0926015059 0.0712493268 -0.0212505358 -0.0587356185 0.0437686629 -0.1023046976
4.91786095600 -0.1175616036 0.1090219251 -0.6336094988 -0.1846739715 0.1704775889 -0.1371476639
1.76005420163 0.3760697191 -0.4905432551 3.0057334336 -0.3676577549 0.2771782298 -1.1474811170
0.629906136104 0.5902985016 -0.9814382109 -3.5861709591 -0.3883003526 0.4833069042 2.0590835578
0.225437227975 0.2091043500 1.5543052297 1.6233814728 -0.2611403727 -1.1893402520 -1.0727898712
1 2 2 2 2
3.107000E+00 1.000000E+00 0.000000E+00
8.550000E-01 0.000000E+00 1.000000E+00
1 3 3 1 1
1.917000E+00 1.0000000
F ccGRB-Q-q7
4
1 0 1 6 4 4
31.1509960907 -0.0055661279 0.0037651921 -0.0332065226 -0.2723751712 0.0036165464 -0.0043280076 -0.0039619486 -0.0794253745
11.5977115061 -0.1135962034 0.0900953286 0.0069397103 1.6819270997 0.0741172951 -0.0524930078 0.1353594464 0.1843011763
4.31790083971 -0.0786778686 0.0731239702 -0.6154271168 -4.4317096712 0.1961170714 -0.1874074472 0.1298699455 -1.8821697154
1.60758160365 0.4080799104 -0.5471562997 3.1140672655 4.5055749717 0.3683115901 -0.2633873085 1.1540521448 2.6497415473
0.598512728366 0.5565853589 -0.9096768829 -3.8820793944 -2.6085917681 0.3649918970 -0.4745167053 -2.1743244578 -1.7206962107
0.222830048069 0.1981615430 1.5553808676 1.7930614049 0.8112097986 0.2537904606 1.2016321580 1.1576098857 0.5902741577
1 2 2 3 3
5.014000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.725000E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.860000E-01 0.000000E+00 0.000000E+00 1.000000E+00
1 3 3 2 2
3.562000E+00 1.000000E+00 0.000000E+00
1.148000E+00 0.000000E+00 1.000000E+00
1 4 4 1 1
2.376000E+00 1.0000000
F aug-cc-D
3
1 0 0 1 1
0.0986300 1.0000000
1 1 1 1 1
0.0850200 1.0000000
1 2 2 1 1
0.4640000 1.0000000
F aug-cc-T
4
1 0 0 1 1
0.0915800 1.0000000
1 1 1 1 1
0.0736100 1.0000000
1 2 2 1 1
0.2920000 1.0000000
1 3 3 1 1
0.7240000 1.0000000
F aug-cc-Q
5
1 0 0 1 1
0.0859400 1.0000000
1 1 1 1 1
0.0656800 1.0000000
1 2 2 1 1
0.2070000 1.0000000
1 3 3 1 1
0.4600000 1.0000000
1 4 4 1 1
0.9240000 1.0000000
#############################################################################################
# Neon
#############################################################################################
Ne ccGRB-D-q8
2
1 0 1 4 2 2
13.8208435709 -0.1512073144 0.1170995850 0.1013893164 -0.0934390488
4.02018791880 0.0545988416 -0.0090769044 0.3216206354 -0.2662022369
1.16938671794 0.7170910048 -1.4378977073 0.4894310515 -0.6314974529
0.340149595916 0.3471574684 1.5330872558 0.3438345680 1.1464257350
1 2 2 1 1
2.202000E+00 1.0000000
Ne ccGRB-T-q8
3
1 0 1 5 3 3
16.7982681616 -0.1012770081 0.0722635993 -0.0464723693 -0.0658823985 0.0476206499 -0.0996182884
5.84864821429 -0.0999959966 0.1066706355 -0.4785769927 -0.2062522326 0.1732427147 -0.1751979236
2.03632217354 0.4256741450 -0.6053611744 2.7091363499 -0.3885174610 0.2955750185 -1.0233552475
0.708985707895 0.5807025798 -0.7262887560 -3.3987899862 -0.3875671955 0.3663686152 1.9634371289
0.246847350842 0.1630816076 1.4395547743 1.6073209033 -0.2202177109 -1.1404716977 -1.0597294375
1 2 2 2 2
4.014000E+00 1.000000E+00 0.000000E+00
1.096000E+00 0.000000E+00 1.000000E+00
1 3 3 1 1
2.544000E+00 1.0000000
Ne ccGRB-Q-q8
4
1 0 1 6 4 4
38.1399739371 -0.0072444208 0.0059271448 -0.0241968816 -0.2251790560 0.0047981416 -0.0045259257 -0.0005453636 -0.0674843851
13.8227602629 -0.1252095566 0.0901819062 -0.0461766091 1.4741255384 0.0853185357 -0.0596549029 0.1296655263 0.1048975557
5.00967047332 -0.0468948180 0.0650152720 -0.3847353514 -4.0868639107 0.2221743465 -0.1900429401 0.1804264332 -1.7115843387
1.81561408676 0.4629705380 -0.6926341266 2.7047822164 4.2367159426 0.3887855460 -0.2858289807 0.9938012708 2.4908759835
0.658018232857 0.5389580761 -0.5782378341 -3.6348163960 -2.4988726015 0.3616906767 -0.3303286619 -2.0550852806 -1.6387777446
0.238480191319 0.1452697300 1.4018062719 1.7781364619 0.7965674554 0.2067322042 1.1380284301 1.1459330828 0.5711567406
1 2 2 3 3
6.471000E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.213000E+00 0.000000E+00 1.000000E+00 0.000000E+00
7.470000E-01 0.000000E+00 0.000000E+00 1.000000E+00
1 3 3 2 2
4.657000E+00 1.000000E+00 0.000000E+00
1.524000E+00 0.000000E+00 1.000000E+00
1 4 4 1 1
2.983000E+00 1.0000000
Ne aug-cc-D
6
1 0 0 1 1
0.1230000 1.0000000
1 1 1 1 1
0.1064000 1.0000000
1 2 2 1 1
0.6310000 1.0000000
Ne aug-cc-T
4
1 0 0 1 1
0.1133000 1.0000000
1 1 1 1 1
0.0917500 1.0000000
1 2 2 1 1
0.3860000 1.0000000
1 3 3 1 1
1.0840000 1.0000000
Ne aug-cc-Q
5
1 0 0 1 1
0.1054000 1.0000000
1 1 1 1 1
0.0817800 1.0000000
1 2 2 1 1
0.2730000 1.0000000
1 3 3 1 1
0.6890000 1.0000000
1 4 4 1 1
1.2240000 1.0000000
#########################################################################################################
# Sodium
#########################################################################################################
Na ccGRB-D-q9
2
1 0 1 6 3 2
17.3084612327 -0.1481230496 0.0271053510 -0.0595658056 -0.1054583705 0.0315794319
5.53800431967 -0.0031835945 0.0052055451 0.0390347178 -0.2975520294 0.1104114393
1.77193636294 0.6567938832 -0.1683923942 0.1268429063 -0.4798482820 0.1124679663
0.566947639088 0.4381451695 -0.1317815027 1.1187597955 -0.3246078717 0.2826763907
0.181400208377 0.0101646451 -0.1953810545 -2.6245123398 -0.0454137245 -0.9178061901
0.580406960547E-01 0.0030482524 1.1846451780 1.4741009543 0.0000459679 -0.2848973931
1 2 2 1 1
9.280000E-02 1.0000000
Na ccGRB-T-q9
3
1 0 1 7 4 3
19.4075577904 -0.1101887766 0.0208724127 -0.0290396395 0.1143070033 0.0789388737 -0.0511862652 -0.0760457880
7.30457774468 -0.1077185709 0.0179796756 -0.0568105932 -0.2697042073 0.2069513324 -0.0583258465 -0.0218746573
2.74928234682 0.3879660289 -0.0704690080 0.2126947806 0.8521373583 0.3730202044 -0.3388091839 -0.5547050144
1.03476938527 0.5762351971 -0.1931715615 0.0356948928 -3.3386501332 0.3897678436 -0.0285476193 -0.0469106139
0.389464429484 0.2155455402 -0.0386341770 1.1697946388 5.1922340491 0.1859264446 0.1707559317 1.6369695396
0.146585842210 -0.0090862327 -0.2095892829 -3.1253277827 -3.7285911608 0.0179057613 0.7790585780 -1.3683346326
0.551716858071E-01 0.0040482839 1.2035305764 1.8859972279 1.2377011650 0.0006665996 0.0888217771 0.0747718553
1 2 2 2 2
1.473000E-01 1.000000E+00 0.000000E+00
6.230000E-02 0.000000E+00 1.000000E+00
1 3 3 1 1
1.284000E-01 1.0000000
Na ccGRB-Q-q9
4
1 0 1 8 5 4
19.2765932061 0.1125438218 0.0209802232 -0.0292622466 0.1052569238 -0.1796660739 -0.0804521921 0.0292756161 -0.0920268396 -0.0798076548
7.17555814363 0.1032564424 0.0175561939 -0.0510675247 -0.2325601343 1.4793302735 -0.2123688349 0.0538595753 -0.0184085089 0.1505736403
2.67104431380 -0.4067106571 -0.0759080948 0.2042020174 0.7261669613 -4.4160633996 -0.3809853479 0.1768215969 -0.7066527825 -0.9655355477
0.994274951643 -0.5761263338 -0.1891282252 0.0645645788 -3.0595803208 5.3093914065 -0.3893899398 0.0313834012 0.1527897472 2.0645155891
0.370110924165 -0.1961927302 -0.0482626041 1.0617163799 4.8398945706 -3.7642842316 -0.1752978777 0.2139399183 1.3764881843 -2.6260101561
0.137770840913 0.0107306708 -0.1514097285 -3.0364734222 -3.3883164376 2.3049751903 -0.0138364581 -1.1154145921 -0.9091388238 2.6221694292
0.512840971896E-01 -0.0046741052 1.1882474546 1.9101981650 0.9316947815 -1.4226909811 -0.0008321924 -0.0251063162 -0.0381082485 -1.7466292564
0.190900963304E-01 0.0004834443 -0.0290191179 -0.0288016849 0.1788123756 0.6143374600 0.0000577794 -0.0006810463 -0.0153366895 0.0959065013
1 2 2 3 3
2.116000E-01 1.000000E+00 0.000000E+00 0.000000E+00
1.039000E-01 0.000000E+00 1.000000E+00 0.000000E+00
5.100000E-02 0.000000E+00 0.000000E+00 1.000000E+00
1 3 3 2 2
2.006000E-01 1.000000E+00 0.000000E+00
1.009000E-01 0.000000E+00 1.000000E+00
1 4 4 1 1
1.776000E-01 1.0000000
Na aug-cc-D
3
1 0 0 1 1
7.200000E-03 1.000000E+00
1 1 1 1 1
5.700000E-03 1.000000E+00
1 2 2 1 1
4.800000E-02 1.000000E+00
Na aug-cc-T
4
1 0 0 1 1
6.700000E-03 1.000000E+00
1 1 1 1 1
1.000000E-02 1.000000E+00
1 2 2 1 1
2.250000E-02 1.000000E+00
1 3 3 1 1
7.000000E-02 1.000000E+00
Na aug-cc-Q
5
1 0 0 1 1
5.000000E-03 1.000000E+00
1 1 1 1 1
7.200000E-03 1.000000E+00
1 2 2 1 1
2.530000E-02 1.000000E+00
1 3 3 1 1
4.470000E-02 1.000000E+00
1 4 4 1 1
8.720000E-02 1.000000E+00
##############################################################################################
# Magnesium
##############################################################################################
Mg ccGRB-D-q10
2
1 0 1 6 3 2
22.4321958662 0.1402742303 0.0316680120 -0.0553983890 0.0963513647 -0.0389270302
7.20962271021 0.0418513409 0.0114722898 0.0212447015 0.2995732259 -0.1468533647
2.31714540715 -0.6639421288 -0.1957123275 0.1543079107 0.4979525807 -0.1638564894
0.744721749483 -0.4580051749 -0.2389016767 1.0636789204 0.3135273025 -0.1632479569
0.239350747019 -0.0023287793 0.0681160153 -2.6188495491 0.0269743540 1.0029778958
0.769264227055E-01 -0.0048064855 1.0309153251 1.5875955076 0.0014089579 0.1136870760
1 2 2 1 1
1.932000E-01 1.0000000
Mg ccGRB-T-q10
3
1 0 1 7 4 3
26.0864834045 0.0955440266 0.0211824428 -0.0681785569 0.0532214248 -0.0671591724 0.0259899727 -0.0391615682
9.57294757317 0.1411343906 0.0338962066 0.0139100545 -0.1158005990 -0.2120468031 0.1082780772 -0.0650288645
3.51298117947 -0.3921469294 -0.1034252608 -0.0792980440 0.4175827102 -0.3972016417 0.1375136932 -0.2972769480
1.28915745887 -0.6139812040 -0.2213096082 1.6768595761 -2.0483018215 -0.4068351177 0.2483449759 0.0359503209
0.473081655966 -0.1850561417 -0.1595230237 -2.0767318423 4.2060654702 -0.1463299624 -0.2966143743 0.5815108751
0.173606607689 0.0114715366 0.2931612065 -0.1720337007 -4.4684687186 -0.0057698355 -0.8422823774 0.2583802607
0.637083553192E-01 -0.0037456917 0.8598293291 0.8399750729 2.1159220455 -0.0006695200 0.0292073813 -1.0921491150
1 2 2 2 2
2.998000E-01 1.000000E+00 0.000000E+00
1.285000E-01 0.000000E+00 1.000000E+00
1 3 3 1 1
2.417000E-01 1.0000000
Mg ccGRB-Q-q10
4
1 0 1 8 5 4
51.7870893386 -0.0040236405 -0.0009488368 0.0025230785 0.0106534802 0.0983782629 -0.0085379271 0.0051118504 0.0002406371 -0.0341312365
19.7588345731 -0.1525988369 -0.0340083483 0.0327608503 -0.1351530133 -0.3439218598 -0.0983073316 0.0346291633 -0.0655281005 0.2362711365
7.53878135792 -0.0384007702 -0.0107605451 0.0371817403 0.1985372562 1.5780089528 -0.2449028698 0.1371227122 -0.0637387939 -0.5007623951
2.87634496621 0.4629209882 0.1284285995 -0.2275658422 -0.3968208274 -4.6394113775 -0.4080175299 0.1007389581 -0.3640753503 2.0104806242
1.09744002006 0.5639611714 0.2195250647 -0.0825377511 2.6802012296 5.8542298118 -0.3609621357 0.2998128832 0.2167492303 -3.3366931734
0.418717021697 0.1170902682 0.1253586383 -0.8078562186 -4.9880000441 -4.1334179886 -0.1116365007 -0.4829729190 0.5588484519 2.8685584443
0.159757199532 -0.0025258737 -0.3440055156 2.8697500781 3.9417851928 1.9747896232 -0.0035257555 -0.7140908341 0.1261814223 -1.5325790394
0.609537264543E-01 0.0006085963 -0.8099640861 -2.0433057492 -1.3768898708 -0.5633053358 -0.0004787284 0.0289399690 -1.0293804384 0.3593648604
1 2 2 3 3
3.651000E-01 1.000000E+00 0.000000E+00 0.000000E+00
1.918000E-01 0.000000E+00 1.000000E+00 0.000000E+00
1.008000E-01 0.000000E+00 0.000000E+00 1.000000E+00
1 3 3 2 2
3.622000E-01 1.000000E+00 0.000000E+00
1.791000E-01 0.000000E+00 1.000000E+00
1 4 4 1 1
3.063000E-01 1.0000000
Mg aug-cc-D
3
1 0 0 1 1
1.420000E-02 1.000000E+00
1 1 1 1 1
1.050000E-02 1.000000E+00
1 2 2 1 1
6.050000E-02 1.000000E+00
Mg aug-cc-T
4
1 0 0 1 1
1.200000E-02 1.000000E+00
1 1 1 1 1
9.000000E-03 1.000000E+00
1 2 2 1 1
4.440000E-02 1.000000E+00
1 3 3 1 1
8.650000E-02 1.000000E+00
Mg aug-cc-Q
5
1 0 0 1 1
1.090000E-02 1.000000E+00
1 1 1 1 1
8.100000E-03 1.000000E+00
1 2 2 1 1
3.500000E-02 1.000000E+00
1 3 3 1 1
6.580000E-02 1.000000E+00
1 4 4 1 1
1.252000E-01 1.000000E+00
###############################################################################################
# Aluminium
###############################################################################################
Al ccGRB-D-q3
2
1 0 1 4 2 2
0.907166658272 -0.2823236331 0.2847674131 -0.0261032536 0.0024448363
0.339154269348 0.1995362124 -0.3236655851 0.1858488581 -0.1601866271
0.126796567498 0.7626995822 -1.4983189573 0.4697796762 -1.1652028048
0.474042964580E-01 0.2341789152 1.7751108315 0.4815557254 1.3721520165
1 2 2 1 1
1.890000E-01 1.0000000
Al ccGRB-T-q3
3
1 0 1 5 3 3
1.00652832438 -0.2232664468 0.1518093393 -0.1238605658 -0.0089404363 0.0329947463 0.0467828591
0.468930855147 -0.0507347927 0.2565773539 -1.0068053715 0.0151170740 -0.1424599821 -0.1726548534
0.218469904505 0.4540800461 -1.1129384925 5.2181825428 0.3511868136 -0.1616969286 2.5073712698
0.101782807957 0.5399445793 -0.8273150882 -6.8020816890 0.2727151398 -1.2728998089 -3.6315429056
0.474195291065E-01 0.1920135091 1.7624784096 3.1314265853 0.4845336774 1.6186375214 1.7161485906
1 2 2 2 2
1.090000E-01 1.000000E+00 0.000000E+00
3.330000E-01 0.000000E+00 1.000000E+00
1 3 3 1 1
2.440000E-01 1.0000000
Al ccGRB-Q-q3
4
1 0 1 6 4 4
2.26078301800 0.0013367884 -0.0005403245 0.0121395378 -1.1246155200 0.0140693937 -0.0359427637 0.0599793079 -0.4734724070
1.04194116223 -0.2105177035 0.1366597424 -0.1215015630 4.8110577218 -0.0314918959 0.0873588346 -0.0399963549 1.5962213484
0.480205918441 -0.0749738010 0.2836285349 -1.0221566962 -10.2260313512 0.0393298975 -0.1928592835 -0.0885463491 -4.4998284040
0.221315495024 0.4606743995 -1.1160925919 5.1319196423 11.0037843652 0.3221042752 -0.1284764652 2.3930096988 5.5122304157
0.101999051775 0.5445170199 -0.8160665750 -6.6306986313 -6.7997030665 0.3043075849 -1.2673529329 -3.5023835042 -3.6646180093
0.470089388088E-01 0.1910487305 1.7441516079 3.0493943590 2.0809060091 0.4701795223 1.6042007347 1.6623552503 1.2170696427
1 2 2 3 3
8.040000E-02 1.000000E+00 0.000000E+00 0.000000E+00
1.990000E-01 0.000000E+00 1.000000E+00 0.000000E+00
4.940000E-01 0.000000E+00 0.000000E+00 1.000000E+00
1 3 3 2 2
1.540000E-01 1.000000E+00 0.000000E+00
4.010000E-01 0.000000E+00 1.000000E+00
1 4 4 1 1
3.570000E-01 1.0000000
Al aug-cc-D
3
1 0 0 1 1
0.0231000 1.0000000
1 1 1 1 1
0.0153000 1.0000000
1 2 2 1 1
0.0535000 1.0000000
Al aug-cc-T
4
1 0 0 1 1
0.0221000 1.0000000
1 1 1 1 1
0.0146000 1.0000000
1 2 2 1 1
0.0356000 1.0000000
1 3 3 1 1
0.0858000 1.0000000
Al aug-cc-Q
5
1 0 0 1 1
0.0183000 1.0000000
1 1 1 1 1
0.0121000 1.0000000
1 2 2 1 1
0.0282000 1.0000000
1 3 3 1 1
0.0582000 1.0000000
1 4 4 1 1
0.1530000 1.0000000
#################################################################################################
# Silicon
#################################################################################################
Si ccGRB-D-q4
2
1 0 1 4 2 2
1.20967575825 -0.3122876279 0.2932676324 -0.0456614428 0.0167062582
0.460592333959 0.2187007787 -0.2874635650 0.2456011322 -0.1963869439
0.175373687251 0.7637261839 -1.5873284902 0.4824835683 -1.1112726634
0.667747331260E-01 0.2308911151 1.8299807179 0.4239162239 1.3970622389
1 2 2 1 1
2.750000E-01 1.0000000
Si ccGRB-T-q4
3
1 0 1 5 3 3
1.30729130462 -0.2580015497 0.2020962637 -0.1362076556 -0.0424082243 0.0600278925 0.0524860101
0.618642174851 -0.0337537338 0.1564177098 -1.1141648855 0.0856320880 -0.2012020738 -0.2509950429
0.292756586960 0.4886246013 -0.9855703669 5.5672866442 0.3475788917 -0.1553856246 2.6793215748
0.138539567286 0.5182722470 -0.9712938761 -7.1850591027 0.3209596450 -1.1934654020 -3.8983178530
0.655603069534E-01 0.1849607940 1.8487609503 3.2701364870 0.3953792591 1.6276152455 1.8626843312
1 2 2 2 2
1.590000E-01 1.000000E+00 0.000000E+00
4.810000E-01 0.000000E+00 1.000000E+00
1 3 3 1 1
3.360000E-01 1.0000000
Si ccGRB-Q-q4
4
1 0 1 6 4 4
2.95841825484 0.0089611973 0.0015080311 -0.0589186692 -1.0209545075 -0.0025821684 -0.0137248434 -0.0091670408 -0.4055582436
1.38156600182 -0.2489706023 0.1711731768 0.0605842311 4.9157914118 -0.0345354736 0.0808421871 0.0791824460 1.6313994721
0.645184166995 -0.0626606346 0.2099109643 -1.4241316920 -10.7008133981 0.0644711895 -0.2066197957 -0.3151260404 -4.7278009195
0.301297664241 0.4805319731 -0.9741471316 5.7273760495 11.5121212148 0.3536741373 -0.1434297757 2.6978851323 5.7494880967
0.140704448622 0.5352193267 -1.0059549790 -7.0993969872 -7.0316497016 0.3258945765 -1.2001722722 -3.8147845980 -3.7599049341
0.657082487247E-01 0.1875169753 1.8478047894 3.1897600604 2.1073913511 0.3994411775 1.6162728804 1.8051160648 1.2246291317
1 2 2 3 3
1.200000E-01 1.000000E+00 0.000000E+00 0.000000E+00
3.020000E-01 0.000000E+00 1.000000E+00 0.000000E+00
7.600000E-01 0.000000E+00 0.000000E+00 1.000000E+00
1 3 3 2 2
2.120000E-01 1.000000E+00 0.000000E+00
5.410000E-01 0.000000E+00 1.000000E+00
1 4 4 1 1
4.610000E-01 1.0000000
Si aug-cc-D
3
1 0 0 1 1
0.0332000 1.0000000
1 1 1 1 1
0.0250000 1.0000000
1 2 2 1 1
0.0823000 1.0000000
Si aug-cc-T
4
1 0 0 1 1
0.0330000 1.0000000
1 1 1 1 1
0.0237000 1.0000000
1 2 2 1 1
0.0556000 1.0000000
1 3 3 1 1
0.1250000 1.0000000
Si aug-cc-Q
5
1 0 0 1 1
0.0275000 1.0000000
1 1 1 1 1
0.0200000 1.0000000
1 2 2 1 1
0.0435000 1.0000000
1 3 3 1 1
0.0846000 1.0000000
1 4 4 1 1
0.2120000 1.0000000
############################################################################################
# Phosphorous
############################################################################################
P ccGRB-D-q5
2
1 0 1 4 2 2
1.51504864888 -0.3304336097 0.3119823781 -0.0518552497 0.0208365583
0.577190614490 0.2568093764 -0.3694652393 0.3013890709 -0.2529488450
0.219893272537 0.7684835700 -1.4803173884 0.4943618622 -0.9965478014
0.837731073464E-01 0.2019957526 1.7979728971 0.3642732717 1.3824108387
1 2 2 1 1
3.730000E-01 1.0000000
P ccGRB-T-q5
3
1 0 1 5 3 3
3.95274615235 0.0061566024 -0.0124491822 0.2153254388 -0.0086086543 0.0082118080 0.0803543699
1.50262982727 -0.3457131830 0.3413486122 -1.5714596294 -0.0397710651 0.0111885740 -0.4081051095
0.571222211289 0.2821868436 -0.4234706036 4.2513037241 0.2961232869 -0.2561800217 2.1438622737
0.217149166580 0.7574794252 -1.4201921095 -4.2843938414 0.5042816496 -0.9787030596 -2.4662071546
0.825488918574E-01 0.1982505413 1.7753054761 1.7891945431 0.3536956322 1.3770718856 1.0966219269
1 2 2 2 2
2.160000E-01 1.000000E+00 0.000000E+00
6.520000E-01 0.000000E+00 1.000000E+00
1 3 3 1 1
4.520000E-01 1.0000000
P ccGRB-Q-q5
4
1 0 1 6 4 4
9.81092298015 0.0028978934 0.0026820416 -0.0660790994 -0.4630043805 0.0010557131 -0.0021294547 -0.0221196103 -0.1767392396
3.76999696729 -0.0046879046 -0.0147212620 0.3383793951 2.2872345665 -0.0120638765 0.0131715566 0.1161201946 0.7568948638
1.44867890230 -0.3457225403 0.3584439117 -1.7087265350 -4.9502907768 -0.0345625408 0.0036469674 -0.4404230200 -2.6138502678
0.556676989443 0.3087286118 -0.4778813281 4.4139739011 4.3173357601 0.3046354366 -0.2625430815 2.1899403831 2.5429287057
0.213911633616 0.7425701564 -1.3782950456 -4.4569210740 -2.2872519679 0.4968854493 -0.9719546424 -2.5380474626 -1.4066632635
0.821988116339E-01 0.1948810659 1.7715191593 1.8676016318 0.6747571577 0.3501336328 1.3831888567 1.1339195846 0.4518707509
1 2 2 3 3
1.650000E-01 1.000000E+00 0.000000E+00 0.000000E+00
4.130000E-01 0.000000E+00 1.000000E+00 0.000000E+00
1.036000E+00 0.000000E+00 0.000000E+00 1.000000E+00
1 3 3 2 2
2.800000E-01 1.000000E+00 0.000000E+00
7.030000E-01 0.000000E+00 1.000000E+00
1 4 4 1 1
5.970000E-01 1.0000000
P aug-cc-D
3
1 0 0 1 1
0.0417000 1.0000000
1 1 1 1 1
0.0343000 1.0000000
1 2 2 1 1
0.1130000 1.0000000
P aug-cc-T
4
1 0 0 1 1
0.0409000 1.0000000
1 1 1 1 1
0.0307000 1.0000000
1 2 2 1 1
0.0775000 1.0000000
1 3 3 1 1
0.1650000 1.0000000
P aug-cc-Q
5
1 0 0 1 1
0.0354000 1.0000000
1 1 1 1 1
0.0272000 1.0000000
1 2 2 1 1
0.0594000 1.0000000
1 3 3 1 1
0.1090000 1.0000000
1 4 4 1 1
0.2500000 1.0000000
###############################################################################################
# Sulphur
###############################################################################################
S ccGRB-D-q6
2
1 0 1 4 2 2
1.94151666164 -0.3247602896 0.2979665116 -0.0640912328 0.0271169475
0.741080967067 0.2119522322 -0.2832982694 0.3229779335 -0.2564870537
0.282872153817 0.7929495409 -1.5960715188 0.4941753328 -0.9871753722
0.107972892249 0.2098298006 1.8400814254 0.3500846741 1.3879309259
1 2 2 1 1
4.790000E-01 1.0000000
S ccGRB-T-q6
3
1 0 1 5 3 3
4.91901244564 0.0135278360 -0.0132095832 0.2136758042 -0.0141640457 0.0134585508 0.0663629468
1.87451569134 -0.3677118801 0.3450724897 -1.5982555561 -0.0424316359 0.0099597615 -0.3933026303
0.714332219307 0.2910666421 -0.4067102960 4.2952325045 0.3244396488 -0.2748476291 2.1356015775
0.272214589559 0.7579001902 -1.4510175480 -4.3056273655 0.5066536214 -0.9337434830 -2.4916772667
0.103734342041 0.1986704989 1.7902062008 1.7898163927 0.3260268164 1.3737800284 1.1172872611
1 2 2 2 2
2.690000E-01 1.000000E+00 0.000000E+00
8.190000E-01 0.000000E+00 1.000000E+00
1 3 3 1 1
5.570000E-01 1.0000000
S ccGRB-Q-q6
4
1 0 1 6 4 4
12.1307589941 0.0032546961 0.0014296400 -0.0649261005 -0.4603144926 0.0016394568 -0.0024170961 -0.0216155929 -0.1693643665
4.67362515114 0.0015134242 -0.0127263994 0.3359298077 2.3201288154 -0.0194520763 0.0195192630 0.1013279293 0.7694204543
1.80061050293 -0.3688264146 0.3611191852 -1.7321640451 -4.9968692752 -0.0343819061 0.0005633328 -0.4214789554 -2.6409973868
0.693722341528 0.3232676064 -0.4673937626 4.4567750671 4.3470922994 0.3333486328 -0.2827465923 2.1770701648 2.5767418704
0.267270843057 0.7404515308 -1.4002070981 -4.4842492479 -2.3061337883 0.4990602161 -0.9218448197 -2.5644805462 -1.4320525533
0.102971605889 0.1941370493 1.7837922724 1.8727927086 0.6793441155 0.3208486161 1.3781915023 1.1570275560 0.4598932600
1 2 2 3 3
2.030000E-01 1.000000E+00 0.000000E+00 0.000000E+00
5.040000E-01 0.000000E+00 1.000000E+00 0.000000E+00
1.250000E+00 0.000000E+00 0.000000E+00 1.000000E+00
1 3 3 2 2
3.350000E-01 1.000000E+00 0.000000E+00
8.690000E-01 0.000000E+00 1.000000E+00
1 4 4 1 1
6.830000E-01 1.0000000
S aug-cc-D
3
1 0 0 1 1
0.0507000 1.0000000
1 1 1 1 1
0.0399000 1.0000000
1 2 2 1 1
0.1520000 1.0000000
S aug-cc-T
4
1 0 0 1 1
0.0497000 1.0000000
1 1 1 1 1
0.0351000 1.0000000
1 2 2 1 1
0.1010000 1.0000000
1 3 3 1 1
0.2180000 1.0000000
S aug-cc-Q
5
1 0 0 1 1
0.0428000 1.0000000
1 1 1 1 1
0.0317000 1.0000000
1 2 2 1 1
0.0748000 1.0000000
1 3 3 1 1
0.1400000 1.0000000
1 4 4 1 1
0.2970000 1.0000000
################################################################################################
# Chlorine
################################################################################################
Cl ccGRB-D-q7
2
1 0 1 4 2 2
2.41659217831 -0.3156884502 0.2875166932 -0.0696103715 0.0299451331
0.916883899619 0.1779402459 -0.2427253874 0.3391306557 -0.2673633050
0.347876688887 0.8166746209 -1.6311628030 0.5012435329 -0.9533143325
0.131988565533 0.2072081596 1.8458879475 0.3304739354 1.3796338050
1 2 2 1 1
6.000000E-01 1.0000000
Cl ccGRB-T-q7
3
1 0 1 5 3 3
5.92708009595 0.0159360816 -0.0158284163 0.1940871287 0.0167281086 0.0556718126 -0.0041837353
2.24060940624 -0.3838508233 0.3650971810 -1.5236502101 0.0414439754 -0.3237121569 0.1235498763
0.847015803748 0.3254940049 -0.4865892414 4.1772240680 -0.3614463030 1.8397092027 -0.9725694736
0.320196715144 0.7557596599 -1.3307401790 -4.2408336458 -0.5093625821 -2.6029121597 0.0190961564
0.121043711268 0.1776617437 1.7419408698 1.7884773997 -0.2878163790 1.5064279356 0.9018994940
1 2 2 2 2
1.046000E+00 1.000000E+00 0.000000E+00
3.440000E-01 0.000000E+00 1.000000E+00
1 3 3 1 1
7.060000E-01 1.0000000
Cl ccGRB-Q-q7
4
1 0 1 6 4 4
5.61317736999 0.0303615923 -0.0095943996 -0.0168360139 -0.6782106481 -0.0129886635 0.0022824856 -0.0274610208 -0.2247170012
2.54536812457 -0.3272141875 0.2274046428 -0.2005979841 3.7770879969 -0.0546934293 0.0616955725 0.0593998600 1.0623449405
1.15423020911 0.0028884844 0.1349680620 -0.5579856349 -8.9698593292 0.1748054516 -0.2258040411 -0.0431203178 -3.8558602631
0.523400667579 0.5977825842 -1.2602431071 4.3072185137 10.0798028657 0.4188366664 -0.3423690545 2.0672593482 5.0239913043
0.237342825251 0.4776492383 -0.2959926801 -6.0914514782 -6.4151168846 0.3614019684 -0.6065285834 -3.4273279373 -3.4136902710
0.107626184275 0.1099779015 1.4888482411 2.9726196387 2.0071863543 0.2156276719 1.3710274498 1.7942958951 1.1497918567
1 2 2 3 3
2.540000E-01 1.000000E+00 0.000000E+00 0.000000E+00
6.280000E-01 0.000000E+00 1.000000E+00 0.000000E+00
1.551000E+00 0.000000E+00 0.000000E+00 1.000000E+00
1 3 3 2 2
4.230000E-01 1.000000E+00 0.000000E+00
1.089000E+00 0.000000E+00 1.000000E+00
1 4 4 1 1
8.270000E-01 1.0000000
Cl aug-cc-D
3
1 0 0 1 1
0.0608000 1.0000000
1 1 1 1 1
0.0466000 1.0000000
1 2 2 1 1
0.1960000 1.0000000
Cl aug-cc-T
4
1 0 0 1 1
0.0591000 1.0000000
1 1 1 1 1
0.0419000 1.0000000
1 2 2 1 1
0.1350000 1.0000000
1 3 3 1 1
0.3120000 1.0000000
Cl aug-cc-Q
5
1 0 0 1 1
0.0519000 1.0000000
1 1 1 1 1
0.0376000 1.0000000
1 2 2 1 1
0.0952000 1.0000000
1 3 3 1 1
0.2170000 1.0000000
1 4 4 1 1
0.3780000 1.0000000
##############################################################################################
# Argon
##############################################################################################
Ar ccGRB-D-q8
2
1 0 1 4 2 2
2.93166558370 -0.3063806850 0.2716992266 -0.0695543644 0.0251988038
1.11554667457 0.1462262147 -0.1783585664 0.3459663809 -0.2634825358
0.424483744006 0.8266392664 -1.7158310654 0.5013794424 -0.9512201990
0.161523003056 0.2182806719 1.8760115146 0.3231079436 1.3839628014
1 2 2 1 1
7.380000E-01 1.0000000
Ar ccGRB-T-q8
3
1 0 1 5 3 3
6.94422635703 0.0166627929 -0.0127655719 0.1972706030 0.0172796201 -0.0147853754 -0.0550458131
2.64986368535 -0.3893310575 0.3545565139 -1.5534650962 0.0387849265 -0.0030130929 0.3339547771
1.01116772264 0.3269493040 -0.4520383376 4.2627520775 -0.3777860265 0.3201551247 -2.0609230266
0.385853872017 0.7496093251 -1.3924648038 -4.3210781447 -0.5002489174 0.8205047905 2.5117543658
0.147238887493 0.1864726250 1.7730752504 1.8109909048 -0.2787909708 -1.3496905823 -1.1563917455
1 2 2 2 2
4.100000E-01 1.000000E+00 0.000000E+00
1.254000E+00 0.000000E+00 1.000000E+00
1 3 3 1 1
8.900000E-01 1.0000000
Ar ccGRB-Q-q8
4
1 0 1 6 4 4
6.49768311082 0.0302616942 -0.0098890212 -0.0246902793 -0.6582497166 -0.0138961689 0.0024256783 -0.0294759580 -0.2186386841
2.96732967793 -0.3379300336 0.2412094175 -0.1880999575 3.7577453265 -0.0544121337 0.0593988093 0.0749913848 1.0171986651
1.35510539178 0.0171424796 0.0955362645 -0.5685436834 -9.0898586654 0.1959814511 -0.2445159231 -0.0321804676 -3.8452953976
0.618842805530 0.6011237279 -1.2121101680 4.3746527413 10.3322649067 0.4217355914 -0.3342533338 2.0400387913 5.1278853965
0.282610061387 0.4670154289 -0.3476370316 -6.1949426559 -6.6097864943 0.3517975384 -0.5737158432 -3.4601750519 -3.5290405517
0.129060960366 0.1133425809 1.5187346536 3.0145047528 2.0642018667 0.2022420814 1.3613508465 1.8309543058 1.1919952395
1 2 2 3 3
3.110000E-01 1.000000E+00 0.000000E+00 0.000000E+00
7.630000E-01 0.000000E+00 1.000000E+00 0.000000E+00
1.873000E+00 0.000000E+00 0.000000E+00 1.000000E+00
1 3 3 2 2
5.430000E-01 1.000000E+00 0.000000E+00
1.325000E+00 0.000000E+00 1.000000E+00
1 4 4 1 1
1.007000E+00 1.0000000
Ar aug-cc-D
3
1 0 0 1 1
0.0709000 1.0000000
1 1 1 1 1
0.0533000 1.0000000
1 2 2 1 1
0.2400000 1.0000000
Ar aug-cc-T
4
1 0 0 1 1
0.0685000 1.0000000
1 1 1 1 1
0.0487000 1.0000000
1 2 2 1 1
0.1690000 1.0000000
1 3 3 1 1
0.4060000 1.0000000
Ar aug-cc-Q
5
1 0 0 1 1
0.0610000 1.0000000
1 1 1 1 1
0.0435000 1.0000000
1 2 2 1 1
0.1160000 1.0000000
1 3 3 1 1
0.2940000 1.0000000
1 4 4 1 1
0.4590000 1.0000000
#####################################################################################################
# Potassium
#####################################################################################################
K ccGRB-D-q9
2
1 0 1 6 3 2
8.25902413321 0.0293220676 -0.0070446034 -0.0121495975 -0.0111237020 0.0099312179
2.94085350157 -0.4387179109 0.1240089614 -0.1024078994 -0.0328879780 -0.0261740925
1.04717206031 0.5095035858 -0.2002476796 -0.0713912119 0.5054203530 -0.1000249317
0.372874515272 0.7466697331 -0.2136782922 2.0189754787 0.5192653056 -0.5555208977
0.132772262945 0.0284117378 -0.4311286019 -3.4150322824 0.1110109129 0.7130627122
0.472772288948E-01 0.0107724201 1.3647219660 1.7271963230 0.0011727024 0.5718769898
2 2 2 1 1
0.06287033 1.0000000
K ccGRB-T-q9
3
1 0 1 7 4 3
8.33496430969 0.0286763898 0.0066316183 0.0104122906 0.0703598625 -0.0112562926 0.0093706648 0.0606944463
2.93423879142 -0.4383915703 -0.1215427276 0.1080105432 -0.5765411049 -0.0311875305 -0.0240980025 -0.3626421016
1.03296870450 0.5267434069 0.2005489514 0.0342555019 1.5655526096 0.5158692753 -0.1122694748 1.6947365425
0.363646049396 0.7399064126 0.2217842809 -1.9185511794 -1.0695156610 0.5167008465 -0.5405461869 -1.5919061574
0.128017866045 0.0163206265 0.3916783716 3.3312139012 -0.8728524022 0.1016626326 0.7407270904 0.0647680671
0.450673781657E-01 0.0138164032 -1.3599724960 -1.7141186822 2.4449610826 0.0010018338 0.5570342927 0.4521982398
0.158655087566E-01 -0.0012490793 0.0221220682 0.0034805469 -1.8664493374 -0.0000352348 -0.0216137841 0.0075860430
2 2 2 2 2
0.57805998 1.0000000 0.0000000
0.09192000 0.0000000 1.0000000
3 3 3 1 1
0.45136500 1.0000000
K ccGRB-Q-q9
4
1 0 1 8 5 4
7.44890946828 -0.0424431870 -0.0056744708 0.0229880184 0.1412382904 0.1362939556 0.0073718838 0.0023193234 0.0114408070 -0.2267713343
3.15130902430 0.4172151944 0.0933962875 -0.2225873630 -0.5207007494 -0.8738218368 0.0582596787 -0.0386013843 -0.0182092089 1.0514451560
1.33318153602 -0.1982833210 -0.0296174038 0.2933881018 2.0257153057 2.7235356776 -0.3298728625 0.2057314521 -0.0498673102 -3.4005745496
0.564011017100 -0.7671745104 -0.3577600416 -0.1016305425 -5.6586867566 -4.7751899821 -0.5077704053 0.0389912065 -1.7625446785 4.4934200971
0.238608485653 -0.2790742894 0.0417735841 2.0977466309 7.4601499719 6.3938669147 -0.2799592529 0.5925403181 3.1819453437 -3.7115128233
0.100944853379 -0.0165981754 -0.5357835711 -4.3690145899 -4.8120214768 -7.3126693850 -0.0393115714 -1.1582085620 -1.8739579124 2.4819322007
0.427053689893E-01 0.0018227545 1.4958773541 2.4993933333 1.0894671255 6.6213794282 -0.0015890830 -0.2371750699 0.3782173581 -1.1194859302
0.180667808160E-01 -0.0001887768 -0.0521538668 -0.0701315069 0.3426355313 -3.2527522818 0.0001102145 0.0136406885 -0.0531547201 0.0164967747
2 2 2 3 3
2.39322000 1.0000000 0.0000000 0.0000000
0.55691520 0.0000000 1.0000000 0.0000000
0.22028800 0.0000000 0.0000000 1.0000000
3 3 3 2 2
0.90393000 1.0000000 0.0000000
0.45136510 0.0000000 1.0000000
4 4 4 1 1
0.80273750 1.0000000
K aug-cc-D
3
1 0 0 1 1
8.250000E-03 1.000000E+00
1 1 1 1 1
5.700000E-03 1.000000E+00
1 2 2 1 1
6.340000E-03 1.000000E+00
K aug-cc-T
4
1 0 0 1 1
8.470000E-03 1.000000E+00
1 1 1 1 1
4.800000E-03 1.000000E+00
1 2 2 1 1
6.010000E-03 1.000000E+00
1 3 3 1 1
3.398000E-02 1.000000E+00
K aug-cc-Q
5
1 0 0 1 1
6.850000E-03 1.000000E+00
1 1 1 1 1
4.420000E-03 1.000000E+00
1 2 2 1 1
4.770000E-03 1.000000E+00
1 3 3 1 1
3.015000E-02 1.000000E+00
1 4 4 1 1
3.595000E-02 1.000000E+00
#####################################################################################################
# Calcium
#####################################################################################################
Ca ccGRB-D-q10
2
1 0 1 6 3 2
9.12977989372 0.0292350315 -0.0049932412 -0.0131538120 -0.0188497361 0.0144701266
3.30549149467 -0.4733175428 0.1427587245 -0.1200475462 -0.0161954815 -0.0547888851
1.19677299437 0.5834818269 -0.2349554349 0.0242455458 0.5562795117 -0.1490929597
0.433298830859 0.7204975606 -0.3563742373 1.8853529155 0.4868196421 -0.5850811437
0.156878437019 0.0050971639 -0.1249351559 -3.4500040362 0.0714139729 1.0440512211
0.567987777691E-01 0.0122403826 1.2053134685 1.8773512839 0.0010357563 0.2837196197
2 2 2 1 1
0.10202800 1.0000000
Ca ccGRB-T-q10
3
1 0 1 7 4 3
9.17434504289 -0.0289461771 -0.0048469815 -0.0119330249 -0.1571884475 0.0188385442 -0.0140104995 -0.0111101938
3.30400508834 0.4727072869 0.1419249669 -0.1231002755 1.2068174643 0.0154411536 0.0530256055 0.0855276825
1.18988871388 -0.5905377228 -0.2360779395 0.0452931834 -3.4265360551 -0.5610068134 0.1576226643 -0.7323238349
0.428520874986 -0.7178987768 -0.3611418313 1.8117387731 3.5758829124 -0.4848379012 0.5693087460 0.3048824799
0.154325474439 0.0017988363 -0.1010851919 -3.3486123344 -1.4545786339 -0.0677516324 -1.0455343839 1.1637044139
0.555780440372E-01 -0.0162061040 1.1979623684 1.7925477777 -0.5644262540 -0.0012459014 -0.2810878166 -1.3442205919
0.200156130427E-01 0.0022298100 -0.0093329432 0.0494691367 0.8533341343 0.0000886498 0.0099852300 0.0349227636
2 2 2 2 2
3.46940000 1.0000000 0.0000000
0.15552959 0.0000000 1.0000000
3 3 3 1 1
0.12801489 1.0000000
Ca ccGRB-Q-q10
4
1 0 1 8 5 4
8.37516141672 0.0443062251 -0.0078969307 0.0211788681 0.0947926034 0.0191546968 0.0153730262 -0.0120302585 -0.0069914522 0.3038849666
3.55823655538 -0.4535233150 0.1305886365 -0.2256121640 -0.2530903212 -0.1677196498 0.0465143533 0.0247305377 0.0388731558 -1.4168159391
1.51173771514 0.2546747522 -0.0938690744 0.3182085291 1.3837698176 0.1395884446 -0.3777215688 0.1272354369 -0.3474586020 3.7526045331
0.642270653963 0.7986639115 -0.3608359284 -0.0304870125 -5.0713869083 1.2982803364 -0.5195065478 0.3662829049 -0.2623500058 -4.2027241256
0.272872462472 0.2224615389 -0.1701698745 1.7804534682 7.4627104942 -3.8618847114 -0.2250962407 0.0932687675 0.4922994681 2.4334791559
0.115931469570 0.0117655295 0.0517253948 -4.1633948660 -5.3029034853 6.1098679310 -0.0190953118 -1.1066361410 1.0141499364 -0.7657361489
0.492541662681E-01 -0.0026217486 1.1209585640 2.5852180858 1.5895973446 -6.3127024189 -0.0009137427 -0.0274705189 -1.5702928955 0.1122235803
0.209259220449E-01 0.0003440815 -0.0327602857 -0.0478012437 0.1193066250 3.2520653122 0.0000718536 -0.0011500673 0.0966802076 -0.1207451185
2 2 2 3 3
1.78054200 1.0000000 0.0000000 0.0000000
0.15802010 0.0000000 1.0000000 0.0000000
0.07332020 0.0000000 0.0000000 1.0000000
3 3 3 2 2
0.17901878 1.0000000 0.0000000
0.07160751 0.0000000 1.0000000
4 4 4 1 1
0.15519000 1.0000000
Ca aug-cc-D
3
1 0 0 1 1
1.084000E-02 1.000000E+00
1 1 1 1 1
1.044000E-02 1.000000E+00
1 2 2 1 1
1.928000E-02 1.000000E+00
Ca aug-cc-T
4
1 0 0 1 1
9.330000E-03 1.000000E+00
1 1 1 1 1
8.470000E-03 1.000000E+00
1 2 2 1 1
1.565000E-02 1.000000E+00
1 3 3 1 1
6.031000E-02 1.000000E+00
Ca aug-cc-Q
5
1 0 0 1 1
6.810000E-03 1.000000E+00
1 1 1 1 1
7.400000E-03 1.000000E+00
1 2 2 1 1
1.261000E-02 1.000000E+00
1 3 3 1 1
4.563000E-02 1.000000E+00
1 4 4 1 1
5.421000E-02 1.000000E+00
################################################################################################
# Scandium
################################################################################################
Sc ccGRB-D-q11
2
2 0 2 6 3 2 2
7.68960491810 0.0481188119 0.0119211888 -0.0398525197 0.0982414076 -0.0769307083 -0.0543987899 0.0386235844
2.96257816402 0.4295265686 0.1279532631 -0.0746262192 -0.1328016440 0.1045457511 -0.2072304142 0.1514604453
1.14139406009 -0.8280802262 -0.3391904073 0.1921182123 -0.5898402954 0.8273542273 -0.3065722954 0.2342097824
0.439745494725 -0.4969634713 -0.2833741805 1.7064366669 -0.3828908676 -0.4707443597 -0.3498276443 0.1853679304
0.169420979917 -0.0300933776 -0.0781856010 -3.6103173487 -0.0465423662 -0.7187912403 -0.2874440863 0.0780079809
0.652729107638E-01 0.0017597264 1.1810112105 2.0646344099 -0.0006497768 -0.0372713281 -0.2101738243 -0.9692965808
1 3 3 2 1
7.126000E-01 3.617450E-01
1.636000E-01 8.218680E-01
Sc ccGRB-T-q11
3
2 0 2 7 4 3 3
7.82989531219 0.0093702061 0.0029332956 0.0123937624 -0.0606630995 -0.0920902744 0.0742998668 -0.0729394403 -0.0435997947 0.0317199986 -0.0395449594
3.47635266794 0.4482573262 0.1236198431 -0.2459306576 -0.0445542992 0.0537490957 0.0037142409 0.0530305042 -0.1641156426 0.1174490868 -0.1340384557
1.54344692874 -0.4189733191 -0.1403434660 0.4693007375 -0.1696885610 0.4127683548 -0.7777816107 0.8693806088 -0.2235749816 0.1818418897 -0.2768651128
0.685266613997 -0.7121137160 -0.3749017180 -0.0747680087 3.7815219408 0.4807298870 -0.1765946206 -0.7478824089 -0.3175282763 0.1972777286 -0.1016070271
0.304247799854 -0.2007124156 -0.1115931945 1.7408781702 -7.2855019294 0.1814563461 0.9389732813 -0.7500295270 -0.2542194812 0.1409839414 -0.1924117584
0.135081327217 -0.0015977234 0.0248471638 -4.2845110389 5.8821024124 0.0180465940 0.2422924110 0.8582534603 -0.2627187700 -0.1067414515 1.6224149082
0.599740243689E-01 -0.0008491555 1.1053083972 2.6475286019 -2.0166470389 -0.0001778792 -0.0413560435 0.4830959773 -0.1443324504 -0.8637992117 -1.2886210094
3 3 3 2 2
7.267000E-01 1.000000E+00 0.000000E+00
1.665000E-01 0.000000E+00 1.000000E+00
4 4 4 1 1
4.187000E-01 1.0000000
Sc ccGRB-Q-q11
4
2 0 2 8 5 4 4
7.82062318913 0.0125034573 0.0035116760 0.0076891749 0.0769033314 0.2589079119 0.0925802481 -0.0631556537 0.0896651241 -0.0482458329 -0.0446571360 0.0320047289 -0.0388837678 0.0336260600
3.42287773970 0.4512043546 0.1254961189 -0.2235328685 -0.0785165196 -1.7497788406 -0.0597720762 -0.0061282700 -0.0872138621 -0.1084261273 -0.1678832438 0.1191592216 -0.1386902100 0.2637896083
1.49810209975 -0.4627506221 -0.1604588841 0.4301303481 0.5521397027 5.8519306673 -0.4321041513 0.6732796741 -0.9675459341 1.5580624475 -0.2323471687 0.1853038774 -0.2684500809 0.1965300789
0.655679247679 -0.7023879883 -0.3670022731 0.0487366629 -4.1019307142 -7.6539800445 -0.4773005990 0.2164388813 0.8460360388 -2.4097126666 -0.3210421802 0.1955977176 -0.1180382059 0.5371979995
0.286973281667 -0.1753548837 -0.1235637957 1.4111817718 7.3567763318 5.2428579454 -0.1646256415 -0.8463361115 0.7080741101 1.1097597636 -0.2599522737 0.1350747201 -0.1163135817 -2.2144252326
0.125600535143 0.0014198685 0.1446348509 -3.9911257329 -5.8283482460 -1.3902492130 -0.0133534860 -0.3127728030 -0.7902200131 1.0608373580 -0.2562003066 -0.1496839514 1.5630385244 2.2706339454
0.549719971720E-01 -0.0013386644 1.0396438606 2.6404428480 1.9125015589 -1.0441440351 0.0001576120 -0.0276898818 -0.4767867332 -1.4613629344 -0.1367638358 -0.8703199084 -1.3582017447 -1.0492293272
0.240597738667E-01 0.0001548080 -0.0299270404 -0.0520693014 0.0886360832 0.9862263724 -0.0000234996 0.0019170835 0.0278064865 0.0755753667 0.0082998049 0.0523942920 0.0779041516 0.0479595897
3 3 3 3 3
1.416700E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.992000E-01 0.000000E+00 1.000000E+00 0.000000E+00
1.125000E-01 0.000000E+00 0.000000E+00 1.000000E+00
4 4 4 2 2
9.963000E-01 1.000000E+00 0.000000E+00
2.573000E-01 0.000000E+00 1.000000E+00
5 5 5 1 1
5.016000E-01 1.0000000
Sc aug-cc-D
4
1 0 0 1 1
1.110000E-02 1.000000E+00
1 1 1 1 1
1.066000E-02 1.000000E+00
1 2 2 1 1
1.244000E-02 1.000000E+00
1 3 3 1 1
4.063000E-02 1.000000E+00
Sc aug-cc-T
5
1 0 0 1 1
1.110000E-02 1.000000E+00
1 1 1 1 1
1.066000E-02 1.000000E+00
1 2 2 1 1
1.244000E-02 1.000000E+00
1 3 3 1 1
4.063000E-02 1.000000E+00
1 4 4 1 1
9.473000E-02 1.000000E+00
Sc aug-cc-Q
6
1 0 0 1 1
0.0104700 1.0000000
1 1 1 1 1
0.0101200 1.0000000
1 2 2 1 1
0.0095200 1.0000000
1 3 3 1 1
0.0312800 1.0000000
1 4 4 1 1
0.0723600 1.0000000
1 5 5 1 1
0.1226400 1.0000000
################################################################################################
# Titanium
################################################################################################
Ti ccGRB-D-q12
2
2 0 2 6 3 2 2
6.11818847094 -0.1834668105 0.0503185747 -0.1031250326 0.1592846040 -0.1329309621 -0.1197407588 0.0768522814
2.51262813080 -0.2515667857 0.0837493724 0.0396103389 -0.2794346868 0.2938864387 -0.2309870729 0.1575972008
1.03189042863 1.0034418292 -0.4465266398 0.2304571428 -0.5940299337 0.7768711129 -0.3422342537 0.2312609176
0.423778530392 0.2479753427 -0.1484440504 1.6517039077 -0.2855763420 -0.7261034340 -0.3182900465 0.1065976021
0.174038093424 0.0696250911 -0.0864466005 -3.8781301707 -0.0303325799 -0.5540219017 -0.2446113244 -0.0352529422
0.714742625935E-01 -0.0181084159 1.1773064058 2.2962943320 0.0000656345 -0.0388574679 -0.1377534439 -0.9169570875
3 3 3 2 1
1.227400E+00 3.581580E-01
2.788000E-01 8.257940E-01
Ti ccGRB-T-q12
3
2 0 2 7 4 3 3
6.33855091985 0.1193988289 0.0344044580 -0.0253060663 0.1700238470 0.1522377642 0.1339480550 0.1454931426 -0.1053844855 0.0679422849 -0.0807563538
2.93899524699 0.4123025460 0.1178410072 -0.2443163623 -0.2470816182 -0.1561502908 -0.1405226760 -0.3283423015 -0.1761786315 0.1190945290 -0.1416400809
1.36272362107 -0.7848056000 -0.2719496380 0.6769601743 0.6693065180 -0.4948719109 -0.9272663761 -0.7542100493 -0.2780340629 0.1976223212 -0.2815774116
0.631853919912 -0.4460642104 -0.3218825344 -0.2373738040 -4.6535114792 -0.3976776758 0.2637170547 1.2057325094 -0.2949162448 0.1512586533 -0.0156534015
0.292971641451 -0.2035768937 -0.0481774808 1.6597775329 8.8841037961 -0.1264376838 0.8271534775 0.2121356642 -0.2516235269 0.0561620587 -0.0588576401
0.135842130578 0.0461702390 0.1011908172 -4.3902923852 -7.3956982533 -0.0058817970 0.1636164712 -0.7216636673 -0.1914198983 -0.2065556710 1.5347927343
0.629859065828E-01 -0.0138539147 1.0304207193 2.8315958432 2.5732612364 -0.0010970730 -0.0505147139 -0.4666873325 -0.0952541725 -0.7847742464 -1.3670557680
3 3 3 2 2
1.248300E+00 1.000000E+00 0.000000E+00
2.836000E-01 0.000000E+00 1.000000E+00
4 4 4 1 1
7.251000E-01 1.0000000
Ti ccGRB-Q-q12
4
2 0 2 8 5 4 4
6.32801919043 -0.1231456395 0.0353283592 -0.0289884871 0.1576951832 0.2229134835 -0.1527100094 0.1114646256 -0.1675978202 0.1635576290 -0.1061953012 0.0671878600 -0.0802991310 0.0779588718
2.91046784720 -0.4052765229 0.1161614999 -0.2238761129 -0.1983041304 -2.0093708194 0.1630461695 -0.0989434766 0.3751987139 -0.3415573589 -0.1793716696 0.1214209305 -0.1427381863 0.3055398419
1.33862158674 0.8045859648 -0.2825579846 0.6383316303 0.4989109313 7.0794539442 0.5033258952 -0.8116529009 0.8506784702 -0.9487647633 -0.2830868829 0.1931112480 -0.2794585248 0.1034295169
0.615676876211 0.4330499756 -0.3150808682 -0.1415141338 -4.2084093556 -10.0192212159 0.3927210769 0.1238390650 -1.2838100559 2.1563808268 -0.2954645331 0.1591759907 -0.0117682465 0.4656362353
0.283170404285 0.1973045212 -0.0517986038 1.4179394879 8.2443542237 7.4341081589 0.1181271163 0.7869494211 -0.2135617647 -1.1019647482 -0.2556949078 0.0256222530 -0.0530894472 -2.3406130467
0.130239547661 -0.0544016457 0.1667271620 -4.1467660852 -6.8120724801 -2.4634590835 0.0041542235 0.2442457116 0.6255662515 -1.2328975521 -0.1814692718 -0.1809575809 1.5471573414 2.6330691293
0.599015275544E-01 0.0215581818 0.9918824066 2.7750580703 2.1739062103 -0.8180783234 0.0013067413 0.0197938825 0.5032989463 1.6422112234 -0.0971843267 -0.8282015147 -1.4419936328 -1.2270109650
0.275507176415E-01 -0.0036490678 -0.0175102668 -0.0127925101 0.1717162750 0.9725499175 -0.0001270222 -0.0005349338 -0.0295881177 -0.0736082223 0.0051575920 0.0430121814 0.0701705451 0.0430166066
1 3 3 3 3
2.262600E+00 1.000000E+00 0.000000E+00 0.000000E+00
6.418000E-01 0.000000E+00 1.000000E+00 0.000000E+00
1.821000E-01 0.000000E+00 0.000000E+00 1.000000E+00
1 4 4 2 2
1.573200E+00 1.000000E+00 0.000000E+00
4.002000E-01 0.000000E+00 1.000000E+00
1 5 5 1 1
8.721000E-01 1.0000000
Ti aug-cc-D
4
1 0 0 1 1
1.173000E-02 1.000000E+00
1 1 1 1 1
1.176000E-02 1.000000E+00
1 2 2 1 1
1.726000E-02 1.000000E+00
1 3 3 1 1
8.266000E-02 1.000000E+00
Ti aug-cc-T
5
1 0 0 1 1
0.0117300 1.0000000
1 1 1 1 1
0.0117600 1.0000000
1 2 2 1 1
0.0172600 1.0000000
1 3 3 1 1
0.0826600 1.0000000
1 4 4 1 1
0.2114800 1.0000000
Ti aug-cc-Q
6
1 0 0 1 1
0.0111000 1.0000000
1 1 1 1 1
0.0110300 1.0000000
1 2 2 1 1
0.0127900 1.0000000
1 3 3 1 1
0.0554100 1.0000000
1 4 4 1 1
0.1256600 1.0000000
1 5 5 1 1
0.2724200 1.0000000
################################################################################################
# Vanadium
################################################################################################
V ccGRB-D-q13
2
2 0 2 6 3 2 2
6.54912084529 -0.2174057181 0.0563360351 -0.1082646722 0.1456225933 0.1455232252 -0.1306903487 0.0780096041
2.69036351816 -0.1776432227 0.0607804596 0.0673815530 -0.3290063543 -0.4774695844 -0.2694038783 0.1738202623
1.10519503775 1.0069011000 -0.4494990091 0.2538686152 -0.5772155319 -0.7273121005 -0.3471597839 0.2174824301
0.454011535327 0.2076992374 -0.1275831902 1.5248954268 -0.2601846476 1.0467206763 -0.3173847492 0.0768267676
0.186506876316 0.0671822302 -0.0488869982 -3.7867992991 -0.0209262246 0.3233189589 -0.2140128880 -0.1472370035
0.766165883603E-01 -0.0183781758 1.1448561225 2.2886998531 -0.0009224292 -0.0572932839 -0.1014392475 -0.8425713432
3 3 3 2 1
1.748800E+00 3.900680E-01
4.057000E-01 8.008410E-01
V ccGRB-T-q13
3
2 0 2 7 4 3 3
6.77148794864 0.1566658795 0.0419171822 -0.0357697611 0.1680305892 0.1435529969 0.1230397710 0.1693865093 -0.1134505794 0.0680322598 -0.0767762309
3.12129334532 0.3525058418 0.0975180202 -0.2012664889 -0.2459101363 -0.2093591439 -0.2204078784 -0.7394646985 -0.2154924034 0.1372713541 -0.1601332430
1.43874909347 -0.8366238702 -0.2882866796 0.6506974247 0.4925753577 -0.4998165111 -0.9012972407 0.4351411834 -0.2888554603 0.1935522980 -0.2544197726
0.663186290086 -0.3976887591 -0.3096673071 -0.1630415078 -4.1695264528 -0.3731941201 0.4266155289 1.0930772745 -0.3039502557 0.1335542641 -0.0017233995
0.305693367492 -0.1793919853 -0.0198018212 1.3546907423 8.4258797811 -0.0981469515 0.7766814514 -2.3855421882 -0.2345757641 -0.0063721545 0.0919238299
0.140908273174 0.0478070743 0.1735401567 -4.0690007772 -7.2302007346 -0.0049302144 0.1000827940 1.4137438783 -0.1611476374 -0.3110239051 1.3274343344
0.649511685901E-01 -0.0140904345 0.9556275652 2.7416809503 2.5673169298 -0.0003325031 -0.0469893285 0.5063065635 -0.0618164304 -0.6803167447 -1.3450454529
3 3 3 2 2
1.774900E+00 1.000000E+00 0.000000E+00
4.125000E-01 0.000000E+00 1.000000E+00
4 4 4 1 1
1.136800E+00 1.0000000
V ccGRB-Q-q13
4
2 0 2 8 5 4 4
6.76781634983 -0.1576330989 0.0421728652 -0.0371441024 0.1591293573 0.1858436588 -0.1436258488 0.0998451801 -0.1532317156 0.1659707869 -0.1137738244 0.0673917173 -0.0770108896 0.0240582401
3.11271393652 -0.3506369836 0.0969721406 -0.1927597003 -0.2122205097 -1.7187119947 0.2114130258 -0.1491174212 0.4765434554 -0.5008303575 -0.2163295210 0.1382568970 -0.1582237201 0.2161857871
1.43162691625 0.8431322137 -0.2912044495 0.6310109771 0.3910142493 6.3621361908 0.5018313216 -0.7933486108 0.7359718469 -0.5667387546 -0.2904228024 0.1886182457 -0.2583708714 -0.1758114942
0.658446509740 0.3903246136 -0.3074895933 -0.1185797623 -3.8639916028 -8.9953723973 0.3715927140 0.2182254549 -1.4083063922 1.8330785079 -0.3034060715 0.1423032222 0.0114214713 1.2155320956
0.302838540732 0.1839956332 -0.0206099966 1.2452743726 7.8275498170 6.2082582786 0.0960594889 0.7752081262 -0.0050769584 -1.0512375911 -0.2366212213 -0.0315439371 0.0589368386 -3.0649319025
0.139284179346 -0.0582188322 0.1914384157 -3.9168847282 -6.4381372054 -1.1750469056 0.0046074462 0.2049748704 0.6154239625 -1.1651431857 -0.1558168711 -0.2681378096 1.3833950874 3.0757698060
0.640608113131E-01 0.0240960944 0.9437096612 2.6274101497 1.8634796588 -1.8322688213 0.0003626037 0.0158064406 0.4329241140 1.6450331257 -0.0656734896 -0.7291448733 -1.4122886513 -1.3506883793
0.294634147637E-01 -0.0047302254 -0.0037029508 0.0467201543 0.3160520346 1.3899878796 -0.0000210169 -0.0004856648 -0.0254183401 -0.0657216399 0.0027014577 0.0292623299 0.0503014661 0.0002626445
3 3 3 3 3
3.064800E+00 1.000000E+00 0.000000E+00 0.000000E+00
8.840000E-01 0.000000E+00 1.000000E+00 0.000000E+00
2.550000E-01 0.000000E+00 0.000000E+00 1.000000E+00
4 4 4 2 2
2.153800E+00 1.000000E+00 0.000000E+00
5.645000E-01 0.000000E+00 1.000000E+00
5 5 5 1 1
1.316500E+00 1.0000000
V aug-cc-D
4
1 0 0 1 1
1.232000E-02 1.000000E+00
1 1 1 1 1
1.244000E-02 1.000000E+00
1 2 2 1 1
2.256000E-02 1.000000E+00
1 3 3 1 1
1.311200E-01 1.000000E+00
V aug-cc-T
5
1 0 0 1 1
0.0123200 1.0000000
1 1 1 1 1
0.0124400 1.0000000
1 2 2 1 1
0.0225600 1.0000000
1 3 3 1 1
0.1311200 1.0000000
1 4 4 1 1
0.3846500 1.0000000
V aug-cc-Q
6
1 0 0 1 1
0.0117200 1.0000000
1 1 1 1 1
0.0116600 1.0000000
1 2 2 1 1
0.0163000 1.0000000
1 3 3 1 1
0.0818500 1.0000000
1 4 4 1 1
0.1933900 1.0000000
1 5 5 1 1
0.4711900 1.0000000
################################################################################################
# Chromium
################################################################################################
Cr ccGRB-D-q14
2
2 0 2 6 3 2 2
6.88121096270 -0.2420094835 0.0608778051 -0.1017941973 -0.1225482183 -0.1460684987 -0.1696231700 0.0522539725
2.82723778838 -0.1244625664 0.0350224046 0.1134454100 0.3329450375 0.6534549889 -0.2646215217 0.0751914521
1.16160855340 1.0232436844 -0.4520459022 0.0437234054 0.5993171598 0.5635131098 -0.3735858636 0.1173941789
0.477262449195 0.1623077449 -0.1026776231 1.7862663728 0.2172851359 -2.1385645295 -0.2936922108 0.1931283673
0.196089676462 0.0680887227 -0.0126045350 -3.9786376670 0.0249311856 1.4887369868 -0.2011045634 -0.0105093359
0.805660727754E-01 -0.0195301227 1.1107882447 2.3752528278 -0.0024083222 0.0491489882 -0.0715257810 -1.0002796609
3 3 3 2 1
2.221100E+00 4.235450E-01
5.231000E-01 7.741140E-01
Cr ccGRB-T-q14
3
2 0 2 7 4 3 3
7.32786540202 0.1612875951 -0.0424365430 0.1731902556 0.0210892584 0.1117602653 0.0705044778 0.0569968113 -0.1450332298 0.0423896247 -0.0624224736
3.37165939154 0.3510343478 -0.0856898226 -0.3630482016 -0.2849697144 -0.1725137359 -0.1021102143 -0.1456594260 -0.2045789276 0.0608888809 -0.0909315392
1.55135041774 -0.8706884410 0.2907197770 1.0648793578 0.8892489121 -0.5528425971 -1.5031589773 -0.2317410138 -0.3195990188 0.0792147174 -0.1326181063
0.713799301512 -0.3748210368 0.3077033059 -5.0778221629 -1.6920616579 -0.3304334497 1.9835887111 -0.6169028288 -0.2867235153 0.1474760172 -0.1462594998
0.328429629446 -0.1716205986 -0.0110688164 8.5148260002 4.1352026524 -0.1096423600 -0.0218626447 1.0501596987 -0.2375593539 0.1326204353 -0.3107855832
0.151115336299 0.0489683904 -0.1638919821 -6.0331153353 -6.2306336375 0.0080704306 -0.7832398614 0.5190459820 -0.1308518975 -0.1806959266 1.9095399776
0.695304041335E-01 -0.0143591776 -0.9479192699 1.6738408322 3.4356030220 -0.0042646208 -0.1479875320 -0.2242402247 -0.0512860412 -0.8849210153 -1.4161317892
3 3 3 2 2
2.251000E+00 1.000000E+00 0.000000E+00
5.315000E-01 0.000000E+00 1.000000E+00
4 4 4 1 1
1.445900E+00 1.0000000
Cr ccGRB-Q-q14
4
2 0 2 8 5 4 4
7.70172861001 -0.1001731972 -0.0226363521 0.0359579719 0.4254545885 0.6211755185 -0.0954413590 -0.0362005085 -0.0419813631 -0.1042428967 -0.1262247695 0.0363385667 -0.0511720503 0.0685853474
3.85393608700 -0.4570625080 -0.1333617881 0.0551159065 -1.7040238762 -3.7951847709 0.0613792128 -0.1071358880 0.0548486589 0.7701096170 -0.1665863498 0.0469254873 -0.0685810127 0.0100461986
1.92850515966 0.6530629028 0.2477833392 -0.0240714793 5.1849406579 11.2758232465 0.4810133298 1.2963012751 0.2228738903 -3.4450534226 -0.2690217383 0.0725397001 -0.1093275851 0.2993053152
0.965021750976 0.4692833231 0.1769253401 -0.6851088842 -13.0592064279 -16.5171034107 0.3645795249 -0.3801059680 0.3983484765 6.2949023353 -0.2707529001 0.0771321926 -0.1004416182 -0.3675719404
11
1 0 0 2 1
6.69616466 -0.27356978 -0.09866211
5.99865885 0.63385096 0.19494936
1 0 0 1 1
1.38777323 -0.77275350 -0.34130829
1 0 0 1 1
0.58541824 -0.45080415 -0.19899644
1 0 0 1 1
0.07537657 -0.00796161 1.09456013
2 1 1 2 1
7.31742195 0.09658318 -0.01833241
2.33961003 -0.42863844 0.08804971
2 1 1 1 1
1.00565443 -0.53341889 1.11767129
2 1 1 1 1
0.39967143 -0.18314284 -1.53760610
2 2 2 2 1
6.92919654 0.18170154 -0.13004312
2.33845125 0.37651803 -0.23830708
2 2 2 1 1
0.76423270 0.46239730 -0.43133724
2 2 2 1 1
0.21012694 0.32741642 1.04013077 0.482895767840 0.3351589580 0.3488332726 0.5302243085 18.6284019611 17.2878782481 0.2229012795 -1.7042662815 0.1405922360 -6.0993853911 -0.2428626087 0.1914945502 -0.2398648595 1.5974128259
0.241640483608 -0.0567267127 -0.2987515013 -1.5152670048 -15.1416237121 -15.4620245655 0.0042261229 0.8816703782 -1.3667865376 2.6623666783 -0.1724940967 -0.0200124257 0.1709935067 -3.9630558992
0.120916618465 0.0359412257 -0.1604373764 4.4701948661 7.2621408993 9.9398223937 0.0146793815 0.4946608438 0.0816140067 0.9152378973 -0.0947819119 -0.2537125837 1.6217009240 3.9356231906
0.605065360021E-01 -0.0096854302 -0.8221067266 -3.1751394820 -1.7531957408 -3.1243378718 -0.0040072342 0.0415038207 0.0940454928 -1.4753525405 -0.0335538227 -0.7800304455 -1.4982660085 -1.7038654645
3 3 3 3 3
3.761100E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.092800E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.175000E-01 0.000000E+00 0.000000E+00 1.000000E+00
4 4 4 2 2
2.614300E+00 1.000000E+00 0.000000E+00
6.951000E-01 0.000000E+00 1.000000E+00
5 5 5 1 1
1.677500E+00 1.0000000
Cr aug-cc-D
4
1 0 0 1 1
1.247000E-02 1.000000E+00
1 1 1 1 1
1.307000E-02 1.000000E+00
1 2 2 1 1
2.517000E-02 1.000000E+00
1 3 3 1 1
1.763600E-01 1.000000E+00
Cr aug-cc-T
5
1 0 0 1 1
0.0124700 1.0000000
1 1 1 1 1
0.0130700 1.0000000
1 2 2 1 1
0.0251700 1.0000000
1 3 3 1 1
0.1763600 1.0000000
1 4 4 1 1
0.5132900 1.0000000
Cr aug-cc-Q
6
1 0 0 1 1
0.0115700 1.0000000
1 1 1 1 1
0.0123300 1.0000000
1 2 2 1 1
0.0177800 1.0000000
1 3 3 1 1
0.1037300 1.0000000
1 4 4 1 1
0.2454500 1.0000000
1 5 5 1 1
0.6329200 1.0000000
################################################################################################
# Manganese
################################################################################################
Mn ccGRB-D-q15
2
2 0 2 6 3 2 2
7.04692898068 -0.3098937751 0.0769447831 -0.1122424480 -0.1043790656 -0.1419175615 -0.1887506234 0.0506863944
2.87459665983 0.0509436846 -0.0111308650 0.1379086967 0.4089416427 0.8622998010 -0.3022166263 0.0737585874
1.17261093156 0.9724471971 -0.4413492117 0.1093901266 0.5614901730 0.1331860349 -0.3691215842 0.1059664134
0.478333679307 0.1159378940 -0.0849066383 1.5093570774 0.1837897411 -1.8327252836 -0.2842596003 0.2142951461
0.195122783356 0.0557778984 0.0961617055 -3.7406629454 0.0123015145 1.4402902490 -0.1699997429 -0.1580336073
0.795948565436E-01 -0.0168256662 1.0217138014 2.3356098312 -0.0004158859 -0.0048822835 -0.0491999113 -0.9124988203
3 3 3 2 1
2.703200E+00 4.267760E-01
6.438000E-01 7.697990E-01
Mn ccGRB-T-q15
3
2 0 2 7 4 3 3
7.36607058018 0.2458382253 0.0616852434 -0.0471459820 0.1744168201 -0.1055702245 -0.0131108782 -0.0898782838 -0.1651535074 0.0433950049 -0.0609187855
3.37189733496 0.1858213398 0.0475626237 -0.1203894833 -0.3653509558 0.2650431420 0.0457348903 0.3508059784 -0.2408603953 0.0601587770 -0.1027268427
1.54352195159 -0.8962854162 -0.3143551756 0.5355044705 0.9169392159 0.5340176495 -0.1561981466 1.2676608643 -0.3234657236 0.0751942962 -0.0899535957
0.706563628243 -0.3016220946 -0.2719429335 -0.1743045167 -4.6256421815 0.2980586057 1.2506450618 -1.9037876817 -0.2830992499 0.1503572037 -0.2454274766
0.323437033235 -0.1369379147 0.0384125468 1.3088421791 8.7257411245 0.0715873410 -1.3850409183 0.0546590030 -0.2126044217 0.1310980772 0.0091766809
0.148056750003 0.0460700014 0.2694134996 -3.9780251919 -7.3251616907 -0.0035963520 -0.4307384146 0.5109158902 -0.1075146005 -0.3686118279 1.6084097919
0.677745556904E-01 -0.0134044808 0.8390297685 2.7575901774 2.5525632422 0.0020327687 0.1482134332 0.1550312632 -0.0312852184 -0.7402402038 -1.3796312930
3 3 3 2 2
2.738200E+00 1.000000E+00 0.000000E+00
6.543000E-01 0.000000E+00 1.000000E+00
4 4 4 1 1
1.733500E+00 1.0000000
Mn ccGRB-Q-q15
4
2 0 2 8 5 4 4
7.39726918188 -0.2388858145 0.0600610055 -0.0453232373 0.1707188260 0.1395344310 0.1051745783 0.0763156658 0.0386489405 0.1040288091 0.1629332469 -0.0572165942 0.0495423239 -0.1018821363
3.42502689340 -0.2072124969 0.0530395543 -0.1291007421 -0.3577154613 -1.0885136579 -0.2512749211 -0.2757457364 -0.1408601991 -0.4256670627 0.2349513763 -0.0885073056 0.0716676971 -0.0169994257
1.58582970716 0.8837337994 -0.3035140140 0.5341066397 0.9224966887 2.9715510727 -0.5280849176 -1.3211826325 -0.1885136603 -1.2199341884 0.3183906661 -0.1000947387 0.0806503950 -0.3407909670
0.734258719241 0.3125978546 -0.2794921999 -0.1916322221 -4.4247149495 -2.0195150395 -0.3070197282 2.0931435982 -0.6803361557 4.1489596384 0.2813509497 -0.1681572320 0.1767938375 -0.7004899378
0.339970845764 0.1606544010 0.0264477415 1.3850854939 7.7316023196 -2.8048062292 -0.0818534434 -0.2347568304 1.1879745106 -5.5471235067 0.2163657516 -0.1509799957 0.1326967956 2.7621128237
0.157410695905 -0.0623450781 0.2086907474 -3.8451942267 -5.3847057243 7.2094977664 0.0042586177 -0.7093279312 0.4467712942 4.0429433020 0.1116131750 1.7630137818 -0.4615355279 -2.7395904712
0.728830942237E-01 0.0281060980 0.8719096721 2.3070985315 0.6173717701 -7.3656560293 -0.0032499135 -0.1063395093 -0.2642690152 -1.1297437237 0.0391669570 -1.5238374323 -0.6667954918 1.3537712669
0.337457718048E-01 -0.0067485171 0.0319212918 0.2826593100 0.8419321609 3.3585651871 0.0005837784 -0.0053008020 0.0275159480 0.0312362380 -0.0009358262 0.0121581689 0.0134159335 -0.1775786193
3 3 3 3 3
4.464600E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.313300E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.863000E-01 0.000000E+00 0.000000E+00 1.000000E+00
4 4 4 2 2
3.166800E+00 1.000000E+00 0.000000E+00
8.651000E-01 0.000000E+00 1.000000E+00
5 5 5 1 1
2.000300E+00 1.0000000
Mn aug-cc-D
4
1 0 0 1 1
1.335000E-02 1.000000E+00
1 1 1 1 1
1.380000E-02 1.000000E+00
1 2 2 1 1
2.875000E-02 1.000000E+00
1 3 3 1 1
2.226000E-01 1.000000E+00
Mn aug-cc-T
5
1 0 0 1 1
0.0133500 1.0000000
1 1 1 1 1
0.0138000 1.0000000
1 2 2 1 1
0.0287500 1.0000000
1 3 3 1 1
0.2226000 1.0000000
1 4 4 1 1
0.6321300 1.0000000
Mn aug-cc-Q
6
1 0 0 1 1
0.0128000 1.0000000
1 1 1 1 1
0.0128700 1.0000000
1 2 2 1 1
0.0197800 1.0000000
1 3 3 1 1
0.1282900 1.0000000
1 4 4 1 1
0.3184100 1.0000000
1 5 5 1 1
0.7767100 1.0000000
################################################################################################
# Iron
################################################################################################
Fe ccGRB-D-q16
2
2 0 2 6 3 2 2
7.37896102127 -0.3569552730 0.0858281865 0.0746864716 -0.0647373826 0.0436586217 -0.2033943900 0.0494688567
3.00641627044 0.1904635104 -0.0440410953 0.3947973404 0.4576936106 -0.1749029947 -0.3311150868 0.0711948824
1.22490669961 0.9009096938 -0.4233621810 -2.5060065452 0.5139042566 0.7172945295 -0.3578948060 0.1001959689
0.499064762758 0.1085922529 -0.0675519248 2.5871879200 0.1687528513 -0.1121956415 -0.2761092213 0.2196910391
0.203334374370 0.0413347096 0.1257054150 0.2600616277 0.0032976855 -1.3008626771 -0.1469559327 -0.2356343183
0.828446944877E-01 -0.0126404376 0.9918352045 -1.0083917498 0.0017668680 0.3069538157 -0.0396375283 -0.8629821654
3 3 3 2 1
3.224300E+00 4.222490E-01
7.758000E-01 7.714680E-01
Fe ccGRB-T-q16
3
2 0 2 7 4 3 3
7.64187559640 0.3100720431 0.0744415214 -0.0606927403 0.1743045664 -0.0751499080 0.0162669440 0.0644938345 0.1797752109 -0.0612635028 0.0402513134
3.47548194022 0.0288439136 0.0111315927 -0.0732082484 -0.3370365457 0.3368244569 -0.0811330759 1.6370023721 0.2740826568 -0.1114714426 0.0540390247
1.58062959341 -0.8621517613 -0.3136341704 0.4976094864 0.6924097805 0.4962445837 -0.1298656455 -2.7197686348 0.3194422886 -0.0689710700 0.0678150977
0.718861428293 -0.2744630900 -0.2520587343 -0.1091152836 -4.0818916064 0.2770750086 1.3747360558 3.3908250132 0.2807187990 -0.3124308745 0.1416852869
0.326934125012 -0.1002871090 0.0706428684 1.0291816720 8.2098631785 0.0426702732 -1.5945355221 -4.5000629704 0.1892642647 0.2441978033 0.1236429360
0.148687796966 0.0349963559 0.3213627019 -3.6607381513 -7.1267284642 0.0027164336 -0.2755961483 3.6916522374 0.0916685632 1.3700618231 -0.4264650727
0.676223718339E-01 -0.0101926076 0.7715097443 2.6621318574 2.5391102927 -0.0003702161 0.1210723173 -1.3061947591 0.0197078039 -1.2957869933 -0.6938106111
3 3 3 2 2
3.275800E+00 1.000000E+00 0.000000E+00
7.920000E-01 0.000000E+00 1.000000E+00
4 4 4 1 1
2.089700E+00 1.0000000
Fe ccGRB-Q-q16
4
2 0 2 8 5 4 4
7.65835167919 0.3066292977 0.0736178512 -0.0601479395 0.1711071704 0.2256831591 0.0755922252 0.0687896434 0.0107463738 0.1191596673 -0.1783294940 0.0426320157 -0.0600416281 -0.0232184030
3.50746172555 0.0423999282 0.0147132106 -0.0763549516 -0.3280827376 -1.6759063212 -0.3293332029 -0.4690786974 -0.1033645444 -0.6514575976 -0.2704925718 0.0599756866 -0.1046214959 -0.2817907578
1.60638845950 -0.8577666912 -0.3081531082 0.4909308333 0.6864675766 4.9993604269 -0.4932897342 -1.0115869241 -0.2011322829 -0.4840392583 -0.3166800306 0.0665761351 -0.0764168049 0.1700461680
0.735712627740 -0.2804870075 -0.2563574692 -0.1047403726 -3.9407369561 -5.7737037014 -0.2833417697 2.1214059491 -0.6907272616 3.2602351035 -0.2801096696 0.1603384888 -0.2689701438 1.5514126304
0.336950298302 -0.1141863592 0.0603869012 1.0513774384 7.5543755926 1.6906895093 -0.0470238722 -0.5111654031 1.4141872251 -5.2837887863 -0.1918239488 0.1038277103 0.1312188876 -3.3765994293
0.154320449650 0.0465296060 0.2897579762 -3.5538122068 -5.8327610217 3.2706234348 -0.0030081539 -0.5850377060 0.1963138091 4.6680390315 -0.0943016736 -0.4211947392 1.4977455756 3.1027383471
0.706774895292E-01 -0.0207151946 0.7917448877 2.3601986091 1.2149135207 -4.8989751851 0.0005080703 -0.0663918813 -0.2010415430 -1.8552603130 -0.0234795538 -0.7013356902 -1.3944912103 -1.5264648624
0.323697056190E-01 0.0048964687 0.0173577120 0.1900896507 0.5936434109 2.5342316112 -0.0001223435 0.0015384289 0.0169633139 0.1530525586 0.0006233033 0.0169173604 0.0237003289 0.2022627061
3 3 3 3 3
5.198200E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.550400E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.624000E-01 0.000000E+00 0.000000E+00 1.000000E+00
4 4 4 2 2
3.794400E+00 1.000000E+00 0.000000E+00
1.066800E+00 0.000000E+00 1.000000E+00
5 5 5 1 1
2.384200E+00 1.0000000
Fe aug-cc-D
4
1 0 0 1 1
1.401000E-02 1.000000E+00
1 1 1 1 1
1.407000E-02 1.000000E+00
1 2 2 1 1
3.243000E-02 1.000000E+00
1 3 3 1 1
2.749000E-01 1.000000E+00
Fe aug-cc-T
5
1 0 0 1 1
0.0140100 1.0000000
1 1 1 1 1
0.0140700 1.0000000
1 2 2 1 1
0.0324300 1.0000000
1 3 3 1 1
0.2749000 1.0000000
1 4 4 1 1
0.7871600 1.0000000
Fe aug-cc-Q
6
1 0 0 1 1
0.0134800 1.0000000
1 1 1 1 1
0.0130500 1.0000000
1 2 2 1 1
0.0220500 1.0000000
1 3 3 1 1
0.1551400 1.0000000
1 4 4 1 1
0.4073800 1.0000000
1 5 5 1 1
0.9587800 1.0000000
################################################################################################
# Cobalt
################################################################################################
Co ccGRB-D-q17
2
2 0 2 6 3 2 2
7.31376383043 0.4202370312 -0.0951603801 0.1181996453 -0.0208605841 -0.0684990767 -0.2325967032 0.0523584358
2.94666269271 -0.3983046398 0.1022106385 -0.1943134888 0.4919924090 1.1042443824 -0.3540956587 0.0677726094
1.18718914446 -0.7982122310 0.3973796216 -0.1751499265 0.4969206267 -0.6379268089 -0.3553635866 0.1078744604
0.478309943045 -0.0817002848 0.0473873510 -1.0595409527 0.1176207524 -1.1690521117 -0.2575508926 0.2232448832
0.192707625978 -0.0226895876 -0.2650990068 3.3139803883 0.0049579011 1.2990218145 -0.1207527641 -0.4172229112
0.776405124960E-01 0.0072622838 -0.8688339042 -2.2564642068 -0.0003086251 -0.0848673959 -0.0244852703 -0.7290608708
3 3 3 2 1
3.772400E+00 4.239660E-01
9.170000E-01 7.684290E-01
Co ccGRB-T-q17
3
2 0 2 7 4 3 3
7.57763334369 0.3865376039 0.0863512146 -0.0722919253 0.1604761533 0.0337016604 0.0493908858 -0.0205323628 0.2061964747 -0.0468656210 0.0624984913
3.41108302462 -0.1727893510 -0.0385827720 -0.0079620086 -0.2874827625 -0.3640457553 -0.6719978959 -0.0480103437 0.2966539441 -0.0575003782 0.1151627389
1.53550414399 -0.8091648422 -0.3166076825 0.4374779298 0.3418234951 -0.5102312609 -0.6056734678 -0.3799015017 0.3238118377 -0.0746957640 0.0437894097
0.691209495398 -0.2390883390 -0.2210532335 0.0034881436 -3.2077608212 -0.2164400116 2.1853436332 -0.4296432537 0.2688059371 -0.1745319233 0.3958286372
0.311148991944 -0.0526870873 0.1169746718 0.5575673957 7.3495870292 -0.0348354840 -1.0958615575 1.5809568258 0.1681927262 -0.0519257106 -0.6695214803
0.140064185797 0.0186932977 0.4229395952 -3.1065436877 -6.8023333833 0.0029969827 -0.2175286337 -0.1869109893 0.0703086897 0.6548901149 -0.8353185017
0.630501034900E-01 -0.0054779036 0.6442547256 2.4929450531 2.5313524466 -0.0012468238 -0.1151226433 -0.0949216783 0.0104436115 0.4530903518 1.1847245977
3 3 3 2 2
3.813700E+00 1.000000E+00 0.000000E+00
9.309000E-01 0.000000E+00 1.000000E+00
4 4 4 1 1
2.470900E+00 1.0000000
Co ccGRB-Q-q17
4
2 0 2 8 5 4 4
7.56083689196 0.3889619142 0.0870095252 -0.0735155211 0.1515523657 0.2754139134 0.0331389386 0.0516717818 -0.0228402700 0.1678055800 0.2078132134 -0.0467808885 0.0630059292 -0.0674413301
3.38066761657 -0.1859179258 -0.0425187354 0.0024043541 -0.2521510142 -2.0329181184 -0.3719127789 -0.7010199532 -0.0389154824 -1.0083170290 0.3000804280 -0.0586584704 0.1124163544 -0.1395461311
1.51159371602 -0.8124790556 -0.3208063785 0.4177134848 0.2181243061 6.8640508715 -0.5109742011 -0.5395972062 -0.4148268524 0.9114007634 0.3261642231 -0.0732259208 0.0521378069 -0.0097274754
0.675877022369 -0.2270053458 -0.2161212491 0.0527365599 -2.8853582085 -10.3310276115 -0.2103035048 2.1641228409 -0.3637504703 0.9220643511 0.2685079568 -0.1853410125 0.3821296530 -0.7338451404
0.302204054254 -0.0520901428 0.1303351266 0.3995494555 6.8892605651 8.5036024484 -0.0318394186 -1.1608764931 1.5720007233 -3.3190167242 0.1660646496 -0.0169518965 -0.6917543953 2.5282990030
0.135124123746 0.0220419156 0.4475778968 -2.9134725568 -6.4058874053 -3.9998698221 0.0031103222 -0.1630770531 -0.2312580952 4.2479551632 0.0663108583 0.6467467442 -0.8033468924 -2.7898528803
0.604178817627E-01 -0.0091019884 0.6192477849 2.4301760172 2.2774217914 0.5673177533 -0.0014883648 -0.1291498069 -0.0789505130 -2.4272771111 0.0099061649 0.4572111823 1.2293389293 1.4880975402
0.270145724945E-01 0.0018090646 -0.0099833869 -0.0041804737 0.1112827119 0.3766005349 0.0001959343 0.0085104048 0.0003873840 0.2207506947 -0.0004816766 -0.0222723946 -0.0574713101 -0.0616068891
3 3 3 3 3
5.983200E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.804500E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.442000E-01 0.000000E+00 0.000000E+00 1.000000E+00
4 4 4 2 2
4.451400E+00 1.000000E+00 0.000000E+00
1.270000E+00 0.000000E+00 1.000000E+00
5 5 5 1 1
2.795900E+00 1.0000000
Co aug-cc-D
4
1 0 0 1 1
1.459000E-02 1.000000E+00
1 1 1 1 1
1.525000E-02 1.000000E+00
1 2 2 1 1
3.625000E-02 1.000000E+00
1 3 3 1 1
3.271500E-01 1.000000E+00
Co aug-cc-T
5
1 0 0 1 1
0.0145900 1.0000000
1 1 1 1 1
0.0152500 1.0000000
1 2 2 1 1
0.0362500 1.0000000
1 3 3 1 1
0.3271500 1.0000000
1 4 4 1 1
0.9581400 1.0000000
Co aug-cc-Q
6
1 0 0 1 1
0.0140900 1.0000000
1 1 1 1 1
0.0142100 1.0000000
1 2 2 1 1
0.0243200 1.0000000
1 3 3 1 1
0.1841600 1.0000000
1 4 4 1 1
0.4963100 1.0000000
1 5 5 1 1
1.1579100 1.0000000
################################################################################################
# Nickel
################################################################################################
Ni ccGRB-D-q18
2
2 0 2 6 3 2 2
8.68678314385 -0.3756081988 0.0780108272 -0.1294099895 0.0879364527 0.1115441628 -0.1964228384 0.0432272736
3.63687456402 0.2065405049 -0.0309293703 0.2189463082 -0.4932739771 -0.9202432640 -0.3565454962 0.0661930752
1.52264150899 0.8636839716 -0.4186806271 -0.0602522004 -0.4654644762 -0.0120441740 -0.3294726582 0.0855816073
0.637480651060 0.1489186658 -0.0168080227 1.8487791308 -0.2048455214 1.6826089813 -0.2790877535 0.2073558066
0.266892487875 0.0380832248 -0.1185000437 -4.1027094640 0.0053064982 -1.1068234680 -0.1336691545 -0.1136264444
0.111739234698 -0.0107294716 1.1660762261 2.4362069690 -0.0061882930 -0.1885921736 -0.0481672112 -0.9506677626
3 3 3 2 1
4.345500E+00 4.174290E-01
1.068000E+00 7.714830E-01
Ni ccGRB-T-q18
3
2 0 2 7 4 3 3
8.94111945551 0.3363131101 0.0720867864 -0.0534569896 0.2042498757 0.1039497242 0.0770630824 0.0119503563 -0.1715531189 0.0368337557 -0.0544665284
4.15150960911 -0.0104174395 -0.0037473907 -0.0994575804 -0.5181268781 -0.3927871871 -0.4919542419 -0.0952298420 -0.3071102324 0.0575926780 -0.1018345157
1.92761455881 -0.8185204422 -0.2586807685 0.5822416852 1.2160702147 -0.4379420964 -0.9367894066 -0.1560748174 -0.2924586578 0.0563809367 -0.0767871001
0.895023313736 -0.2965074504 -0.2983863766 -0.3647121471 -5.0977992346 -0.3075699745 1.8960998859 -0.7788146999 -0.2869077169 0.1469958038 -0.2295117370
0.415574124230 -0.1061075189 0.1403703772 1.6645423983 9.3190220390 -0.0300623667 -0.1375573615 1.4066376273 -0.1683568675 0.1344855013 0.0180557649
0.192957937607 0.0326234314 0.0526278063 -4.3500199402 -7.7020555479 -0.0143348187 -0.8429742278 0.2728113675 -0.0960890505 -0.4184394495 1.6309506627
0.895935610879E-01 -0.0094610278 0.9784796406 2.8742501019 2.6322815231 0.0039055042 0.0095916915 -0.2155348172 -0.0187773458 -0.7073910197 -1.4187852950
3 3 3 2 2
4.504600E+00 1.000000E+00 0.000000E+00
1.128600E+00 0.000000E+00 1.000000E+00
4 4 4 1 1
2.977100E+00 1.0000000
Ni ccGRB-Q-q18
4
2 0 2 8 5 4 4
9.14151722427 0.2980908480 0.0578240409 -0.0719956977 0.0467970617 -0.4381437778 0.1133890843 0.0501002626 0.0186744583 -0.0146157182 0.1520460955 -0.0567387552 0.0174850695 0.0216847441
4.61702698563 0.1302959224 0.0538063530 0.0338719820 0.2048045690 1.7288278735 -0.3153176403 -0.2204559666 -0.1007964756 0.0632435352 0.2686012352 -0.0810443662 0.0310816187 -0.5409678260
2.33188185977 -0.7257220763 -0.2623263492 -0.0009259169 -0.7680743040 -4.9867730346 -0.3861938278 -1.1628190728 0.0162690079 -1.4960395087 0.2554527806 -0.1116568868 0.0149747342 1.1044611967
1.17774338873 -0.3701767598 -0.1400874052 0.7536854252 0.8900346753 12.9610530516 -0.3670236465 0.9478632638 -0.7624118965 2.9091633431 0.2807491882 -0.0797366782 0.0665600324 -3.2420613942
0.594832660107 -0.2404428464 -0.3016110011 -0.7812629817 -4.3193656838 -20.4328329885 -0.0932698390 1.3874890049 0.2982806161 -1.4150754728 0.1840107793 -0.3798485660 0.0975534971 5.7184097381
0.300426983429 0.0603098240 0.3890193993 1.6584554981 10.3139764922 18.9833568701 -0.0324626058 -1.2695579072 1.2735126956 -2.4526107742 0.1385078214 0.7230376905 0.0975523558 -5.2022150615
0.151734056358 -0.0326914931 0.0475678958 -4.5126487247 -9.9322549681 -10.5156154700 0.0090066645 -0.0006290782 -0.1713303206 4.5581553923 0.0463169782 1.0623365130 -0.1803310910 2.9704406909
0.766350066030E-01 0.0087094586 0.8517725880 3.2090205146 3.6516604804 2.8558721778 -0.0029942327 -0.1816854495 -0.1335913033 -2.4613128851 0.0160396884 -1.1350990798 -0.9020495716 -0.8998784369
3 3 3 3 3
6.913400E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.126000E+00 0.000000E+00 1.000000E+00 0.000000E+00
6.538000E-01 0.000000E+00 0.000000E+00 1.000000E+00
4 4 4 2 2
5.312300E+00 1.000000E+00 0.000000E+00
1.545700E+00 0.000000E+00 1.000000E+00
5 5 5 1 1
3.349500E+00 1.0000000
Ni aug-cc-D
4
1 0 0 1 1
1.516000E-02 1.000000E+00
1 1 1 1 1
1.502000E-02 1.000000E+00
1 2 2 1 1
4.067000E-02 1.000000E+00
1 3 3 1 1
4.083000E-01 1.000000E+00
Ni aug-cc-T
5
1 0 0 1 1
0.0151600 1.0000000
1 1 1 1 1
0.0150200 1.0000000
1 2 2 1 1
0.0406700 1.0000000
1 3 3 1 1
0.4083000 1.0000000
1 4 4 1 1
1.2048500 1.0000000
Ni aug-cc-Q
6
1 0 0 1 1
0.0146700 1.0000000
1 1 1 1 1
0.0138800 1.0000000
1 2 2 1 1
0.0269100 1.0000000
1 3 3 1 1
0.2265000 1.0000000
1 4 4 1 1
0.6237000 1.0000000
1 5 5 1 1
1.4486000 1.0000000
################################################################################################
# Copper
################################################################################################
Cu ccGRB-D-q11
2
2 0 2 6 2 1 2
5.41363354603 -0.0048011950 -0.0143080670 -0.0030782190 -0.3517016205 0.0523363287
2.30746616336 0.0555861742 0.0315638810 0.0147130040 -0.3877343656 0.0480990419
0.983516902241 -0.3181906262 0.1079314479 -0.0868330095 -0.2791137887 0.1735228418
0.419206795902 0.0884282360 0.7074840127 0.1584880952 -0.1954652533 0.1221238395
0.178679529889 0.3339220530 -3.1222891242 0.0042809034 -0.0666566950 -0.6031685401
0.761590096185E-01 0.7464178079 2.3589604449 0.9380285321 -0.0134782560 -0.5415987810
3 3 3 2 1
5.028600E+00 4.242800E-01
1.259400E+00 7.630250E-01
Cu ccGRB-T-q11
3
2 0 2 7 3 2 3
5.62790994597 -0.0086883892 0.0230837843 0.0153158988 0.0018257360 0.0124196342 -0.3089400314 0.0812223542 -0.0122316040
2.68119978800 0.0605161655 -0.1344259686 -0.0420353980 -0.0077296056 -0.0585053513 -0.3470712019 0.1013956768 0.0127427021
1.27735382624 -0.1682746192 0.3977641061 0.1487138177 0.0076991909 0.1956842245 -0.2634479655 0.1383530424 -0.0515165190
0.608545772940 -0.2149468853 -0.1901001978 -2.3417998721 -0.1063030103 -0.3401484284 -0.2162207507 0.4230741389 0.0065760681
0.289918071373 0.3029753913 0.4691751189 7.2245560880 0.3159227427 0.5441958034 -0.1083960903 -1.0739883173 -0.4301002396
0.138120239835 0.3256603706 -3.0388143544 -7.6300050634 -0.1136979499 -2.3480397107 -0.0459463919 -0.5144655953 0.5119691349
0.658020404234E-01 0.6120124221 2.5963685628 3.0055402385 0.9474477505 1.8756905193 -0.0035200909 0.7371077030 0.7453190758
3 3 3 2 2
5.082100E+00 1.000000E+00 0.000000E+00
1.279700E+00 0.000000E+00 1.000000E+00
4 4 4 1 1
3.483500E+00 1.0000000
Cu ccGRB-Q-q11
4
2 0 2 8 4 3 4
5.62322007537 -0.0086316161 0.0214328588 0.0105218895 0.4188630278 0.0019557452 0.0121582751 0.0158435884 -0.3098781801 -0.0818243191 0.0119649657 -0.2428607131
2.67250133379 0.0606581876 -0.1265575628 -0.0175739590 -2.1999527483 -0.0083192217 -0.0572935352 -0.0701689767 -0.3479711216 -0.0979866925 -0.0091605384 0.5127731487
1.27013762282 -0.1716516182 0.3778506606 0.0660213587 6.9235134712 0.0090447361 0.1928922817 0.1595660424 -0.2639212552 -0.1487171324 0.0443291803 -2.2159285578
0.603647811322 -0.2106206455 -0.1420369700 -2.1069057401 -12.7524186159 -0.1095496064 -0.3346509713 -0.7526095109 -0.2159171880 -0.3997786267 0.0153904885 4.3403113096
0.286890706619 0.3061445833 0.3499703412 6.7586353929 12.5889589297 0.3274941056 0.5259666642 3.4053254328 -0.1076164024 1.0560391928 0.3887063265 -4.2536246153
0.136348175212 0.3335437275 -2.8637972988 -7.0261479856 -7.1928644259 -0.1291955219 -2.3304368524 -3.8068411270 -0.0449258053 0.5337151569 -0.4789429704 2.7940136717
0.648010704240E-01 0.6039647370 2.4665797312 2.4913570248 1.9537358982 0.9718724443 1.8858538614 1.4467910997 -0.0033867644 -0.7824526373 -0.7836492478 -1.0406244167
0.307974692112E-01 -0.0040547749 0.0475931262 0.2222446383 0.0656571052 -0.0201914774 -0.0137099648 0.0928207685 0.0000899944 0.0313041403 0.0334848232 0.0217025516
3 3 3 3 3
7.734400E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.390900E+00 0.000000E+00 1.000000E+00 0.000000E+00
7.391000E-01 0.000000E+00 0.000000E+00 1.000000E+00
4 4 4 2 2
6.007500E+00 1.000000E+00 0.000000E+00
1.776000E+00 0.000000E+00 1.000000E+00
5 5 5 1 1
3.790900E+00 1.0000000
Cu aug-cc-D
4
1 0 0 1 1
1.572000E-02 1.000000E+00
1 1 1 1 1
1.545000E-02 1.000000E+00
1 2 2 1 1
6.591000E-02 1.000000E+00
1 3 3 1 1
4.617200E-01 1.000000E+00
Cu aug-cc-T
5
1 0 0 1 1
0.0157200 1.0000000
1 1 1 1 1
0.0154500 1.0000000
1 2 2 1 1
0.0659100 1.0000000
1 3 3 1 1
0.4617200 1.0000000
1 4 4 1 1
1.4597900 1.0000000
Cu aug-cc-Q
6
1 0 0 1 1
0.0152400 1.0000000
1 1 1 1 1
0.0142600 1.0000000
1 2 2 1 1
0.0461400 1.0000000
1 3 3 1 1
0.2574700 1.0000000
1 4 4 1 1
0.7321200 1.0000000
1 5 5 1 1
1.6768100 1.0000000
################################################################################################
# Zinc
################################################################################################
Zn ccGRB-D-q12
2
2 0 2 6 2 1 2
5.96331258754 -0.0094722800 -0.0105983874 -0.0028198346 -0.3597776729 0.0496454765
2.53321119135 0.0692502815 0.0221971058 0.0113664849 -0.3891520062 0.0427541565
1.07610641666 -0.3235185603 0.0938946827 -0.0888976221 -0.2757357198 0.1711332484
0.457129284729 0.0938197355 0.7692253897 0.1605655076 -0.1918105841 0.1274704474
0.194188213844 0.2923645387 -3.1748501886 -0.0197092290 -0.0637818096 -0.6032268539
0.824910231212E-01 0.7804735218 2.3585814748 0.9582108011 -0.0129999739 -0.5449729471
3 3 3 2 1
5.734400E+00 4.311320E-01
1.461500E+00 7.546420E-01
Zn ccGRB-T-q12
3
2 0 2 7 3 2 3
6.18817135352 -0.0134992683 0.0272243721 0.0108689053 0.0021267064 0.0116627329 0.3183799849 -0.0460255232 0.0640388654
2.92565626550 0.0717989337 -0.1428680831 -0.0356610143 -0.0100004746 -0.0536578213 0.3511875466 -0.0315472381 0.0900239794
1.38319773239 -0.1743184235 0.3960267160 0.1706812532 0.0045376959 0.1982961545 0.2617518679 -0.1074532652 0.0996090031
0.653951043208 -0.2062967222 -0.1929201991 -2.3545941737 -0.1037170307 -0.3376017022 0.2128809826 -0.1928186472 0.3705587954
0.309176307117 0.2988270983 0.4824178429 7.1232133669 0.3169681102 0.5442527942 0.1030323066 0.1278392049 -1.1594079125
0.146173004654 0.3161651919 -3.0233607715 -7.4676054974 -0.1356240940 -2.3373122609 0.0428001540 0.7022530634 -0.1800491796
0.691079710760E-01 0.6201734617 2.5735071312 2.9311668125 0.9671637936 1.8499881926 0.0025507575 0.3017125326 0.9789000010
3 3 3 2 2
5.792200E+00 1.000000E+00 0.000000E+00
1.485100E+00 0.000000E+00 1.000000E+00
4 4 4 1 1
4.114400E+00 1.0000000
Zn ccGRB-Q-q12
4
2 0 2 8 4 3 4
6.38560358015 -0.0164332045 -0.0002762785 -0.0367608888 0.0080096238 -0.0029071334 -0.0107614847 -0.0251292170 0.2819629985 -0.0411984088 0.0603300793 0.0875920269
3.30872882231 0.0665000829 0.0149194463 0.1717502303 0.0317867181 0.0135885469 0.0509480369 0.1171010033 0.3175942957 -0.0296583986 0.0665803148 0.0543802500
1.71443251717 -0.0786158183 -0.1561907329 -0.3272728090 -0.7780839588 -0.0478437902 -0.1332758603 -0.3503128468 0.2415820166 -0.0613385188 0.0808939333 0.0338921022
0.888340814190 -0.2228593984 0.8043113500 -0.1116551655 5.5780503294 0.0420961860 0.4203270244 0.5746139606 0.2193547208 -0.1526922963 0.2685816155 1.3632098159
0.460297733652 -0.0186567797 -0.9792220797 -1.2032275325 -14.8873233277 -0.1269247534 -0.8266201867 -1.1941988427 0.1298025453 -0.1292943702 -0.1268165288 -4.6336222429
0.238505312625 0.3677607145 0.9072960445 7.0618912532 18.2845790764 0.4607847593 1.0976163380 4.3915435177 0.0795215465 0.3680686822 -1.1950514716 6.0579713760
0.123582585773 0.2714588810 -3.2985952234 -8.9896284693 -11.9299377968 -0.2925952371 -2.9176934868 -5.2280186168 0.0188297973 0.5642980372 0.3187606013 -4.5791537792
0.640348650445E-01 0.5467356001 2.8573006497 3.8184932970 3.5315008851 1.0068055453 2.2273371306 2.1682766390 0.0043766518 0.2397597279 0.7931628922 1.7251822066
3 3 3 3 3
8.696000E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.723600E+00 0.000000E+00 1.000000E+00 0.000000E+00
8.530000E-01 0.000000E+00 0.000000E+00 1.000000E+00
4 4 4 2 2
6.893300E+00 1.000000E+00 0.000000E+00
2.069300E+00 0.000000E+00 1.000000E+00
5 5 5 1 1
4.413600E+00 1.0000000
Zn aug-cc-D
4
1 0 0 1 1
1.623000E-02 1.000000E+00
1 1 1 1 1
1.592000E-02 1.000000E+00
1 2 2 1 1
9.049000E-02 1.000000E+00
1 3 3 1 1
5.486100E-01 1.000000E+00
Zn aug-cc-T
5
1 0 0 1 1
0.0162300 1.0000000
1 1 1 1 1
0.0159200 1.0000000
1 2 2 1 1
0.0904900 1.0000000
1 3 3 1 1
0.5486100 1.0000000
1 4 4 1 1
1.8293300 1.0000000
Zn aug-cc-Q
6
1 0 0 1 1
0.0157600 1.0000000
1 1 1 1 1
0.0147200 1.0000000
1 2 2 1 1
0.0659800 1.0000000
1 3 3 1 1
0.2994900 1.0000000
1 4 4 1 1
0.8673600 1.0000000
1 5 5 1 1
2.0273400 1.0000000
####################################################################################################
# Gallium
####################################################################################################
Ga ccGRB-D-q13
1
2 0 2 6 2 2 2
6.60972475285 0.0046119369 -0.0130054479 -0.0004515058 -0.0077092223 0.3854150773 -0.0630288732
2.71308541772 0.0170984689 0.0331317436 -0.0047722155 0.0444910567 0.4140597058 -0.0105163650
1.11363676387 -0.3465156360 0.1625131099 -0.0795354382 -0.0293924765 0.2785901254 -0.3145577699
0.457113083778 0.1513418684 0.3924918182 0.1678521324 0.1620256411 0.1562254862 0.0613102731
0.187630633381 0.5977442504 -2.6148009226 0.2403715547 -1.7560626114 0.0243790100 1.1512944948
0.770165104263E-01 0.4677341618 2.2293518704 0.7255313444 1.5513358374 0.0035975276 -0.2171615302
Ga ccGRB-T-q13
2
2 0 2 7 3 3 3
6.82777668282 -0.0019918975 0.0019008219 0.0267791934 0.0007050455 0.0046105827 0.0093681075 -0.3483691631 0.0153185733 -0.0662653223
3.07842669306 0.0480301509 -0.0368721366 -0.0995033009 -0.0058956131 -0.0186265827 -0.0483539938 -0.3803290656 0.0011449202 -0.1143809255
1.38796439087 -0.2714366700 0.2131948323 0.1797543153 -0.0424322915 0.1197712039 0.0706491611 -0.2741525731 -0.0105298719 -0.1771295057
0.625788866325 -0.0963496419 0.1846787929 -1.8315575710 -0.0060183068 -0.1784928816 -0.5219678559 -0.1903831778 0.3943639293 -0.1628530192
0.282148236506 0.4254932213 -0.6706885034 5.9021920712 0.3002105841 0.0326546829 2.9185843198 -0.0569542599 -0.2417101616 1.5213036654
0.127211639017 0.5641591827 -1.3917327849 -6.7061858849 0.2418053499 -1.5783397830 -3.5508799526 -0.0131816234 -0.9053607389 -0.7324079656
0.573556698481E-01 0.2273329449 1.9616496646 2.8779040436 0.5914375601 1.6692025130 1.5358906783 0.0015984793 -0.0260916535 -0.3703317335
3 3 3 1 1
2.881000E-01 1.0000000
Ga ccGRB-Q-q13
3
2 0 2 8 4 4 4
7.04164732333 -0.0057615641 0.0012288446 0.0060778899 -0.1473782425 -0.0011032845 -0.0043612140 -0.0002721731 -0.0324683844 0.3119691847 -0.0115622663 0.0718186665 0.0799658469
3.47496507691 0.0555758072 -0.0255227765 -0.0056783784 0.7329394868 0.0043945762 0.0211260260 0.0001662086 0.1630409927 0.3464381821 -0.0112276766 0.0530410902 -0.3520349975
1.71485189918 -0.1625358786 0.0792724861 0.0085089077 -2.2970723551 -0.0453351454 -0.0300879302 -0.0436241937 -0.5097921742 0.2600988866 0.0339652765 0.1978300644 0.9807574647
0.846258011526 -0.2343040264 0.3115530165 -0.7515152680 6.9785355011 -0.0074140472 0.1919729045 -0.0797143594 1.8696520154 0.2119192363 -0.1744707197 0.2154748094 -1.9487988162
0.417617767701 0.1744729960 -0.1817254085 0.6355642570 -14.3802738254 0.0651019044 -0.4680653725 0.1666975900 -5.6374978818 0.0941703871 -0.3662959683 -0.6271724949 2.1174505443
0.206089156645 0.4770275272 -1.0741811001 3.8150544726 16.6011465319 0.3667814936 0.2320572314 2.4277442148 7.4310138728 0.0370259505 0.8209919349 -0.9406539088 -0.4343696877
0.101702426888 0.4511908173 -0.4966089108 -6.7361463358 -10.9586265978 0.1758282273 -1.6755519116 -3.9428914622 -5.1650507137 -0.0008642388 0.4222844159 0.9504401388 -1.6190457535
0.501888784606E-01 0.1396650191 1.6651261839 3.4091270103 3.4312242635 0.5339953500 1.8316512709 1.8833729308 1.6998536546 0.0014901501 0.0776505321 0.1872905688 1.6955312418
3 3 3 2 2
1.810000E-01 1.000000E+00 0.000000E+00
4.710000E-01 0.000000E+00 1.000000E+00
4 4 4 1 1
4.032000E-01 1.0000000
Ga aug-cc-D
3
1 0 0 1 1
0.0243480 1.0000000
1 1 1 1 1
0.0151640 1.0000000
1 2 2 1 1
0.0537000 1.0000000
Ga aug-cc-T
4
1 0 0 1 1
0.0143980 1.0000000
1 1 1 1 1
0.0193000 1.0000000
1 2 2 1 1
0.0387000 1.0000000
1 3 3 1 1
0.0980000 1.0000000
Ga aug-cc-Q
5
1 0 0 1 1
0.0184750 1.0000000
1 1 1 1 1
0.0114060 1.0000000
1 2 2 1 1
0.0279000 1.0000000
1 3 3 1 1
0.0655000 1.0000000
1 4 4 1 1
0.1680000 1.0000000
####################################################################################################
# Germanium
####################################################################################################
Ge ccGRB-D-q4
2
1 0 1 4 2 2
4.32621452250 0.0278629388 -0.0783596498 -0.0056214053 -0.0131846649
1.23944561765 -0.4202596312 0.7860331323 -0.0627625682 0.2155671499
0.355096916974 0.6340654269 -2.1854079533 0.3842537775 -1.4067340256
0.101734048392 0.6426123769 1.5761116429 0.7357853584 1.1057003499
2 2 2 1 1
0.106587537931 1.0000000000
Ge ccGRB-T-q4
3
1 0 1 5 3 3
3.87657876264 0.0564976202 -0.0188167523 0.4482854675 0.0019673179 0.0134552231 0.1534163284
1.52845470169 -0.3661347845 0.1968912174 -2.4753416204 -0.0764299996 0.0055115301 -0.8415812880
0.602638026507 0.0586895663 0.4273992873 5.2425097566 0.1267664111 0.1112072257 2.7044054705
0.237607690035 0.6928006461 -2.5540372339 -4.4834924086 0.3815762741 -1.6250492445 -2.5472785580
0.936837900709E-01 0.4346368119 2.1541821899 1.6212328505 0.6199805704 1.5113575124 0.9933063581
2 2 2 2 2
0.301681508848 1.0000000000 0.0000000000
0.871556914344E-01 0.0000000000 1.0000000000
3 3 3 1 1
3.458000E-01 1.0000000
Ge ccGRB-Q-q4
4
1 0 1 6 4 4
3.88698837304 -0.0542899537 0.0265496365 -0.3800113864 -0.2816874925 -0.0012788782 -0.0101002460 -0.1306576397 -0.5193402071
1.49844863760 0.3748762722 -0.2486551095 2.1804305111 0.1762783179 0.0761626026 -0.0226311103 0.7482526582 2.0123571836
0.577657585778 -0.0958999818 -0.2337005309 -4.7093092336 1.6138231886 -0.1408042924 -0.0349331485 -2.5344918831 -1.4393321081
0.222689172011 -0.7275527499 2.2944978013 3.9544259004 -3.5565686462 -0.4170121388 1.5147927441 2.4105450823 0.1517624632
0.858475133914E-01 -0.3819091497 -2.0807875676 -1.2160639209 4.2835807057 -0.5907853067 -1.5119192114 -0.9297861247 0.8010781403
0.330945393032E-01 0.0083533012 0.0185743194 -0.2153995785 -2.5092407823 0.0180435808 0.0350154927 -0.0340588310 -0.8322214933
2 2 2 3 3
0.301393451172 1.0000000000 0.0000000000 0.0000000000
0.871120608051E-01 0.0000000000 1.0000000000 0.0000000000
0.251780890003E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2
5.492000E-01 1.000000E+00 0.000000E+00
2.190000E-01 0.000000E+00 1.000000E+00
4 4 4 1 1
4.681000E-01 1.0000000
Ge aug-cc-D
3
1 0 0 1 1
0.0339610 1.0000000
1 1 1 1 1
0.0239450 1.0000000
1 2 2 1 1
0.0771000 1.0000000
Ge aug-cc-T
4
1 0 0 1 1
0.0273700 1.0000000
1 1 1 1 1
0.0213680 1.0000000
1 2 2 1 1
0.0528000 1.0000000
1 3 3 1 1
0.1323000 1.0000000
Ge aug-cc-Q
5
1 0 0 1 1
0.0263900 1.0000000
1 1 1 1 1
0.0185500 1.0000000
1 2 2 1 1
0.0397000 1.0000000
1 3 3 1 1
0.0884000 1.0000000
1 4 4 1 1
0.2143000 1.0000000
####################################################################################################
# Arsenium
####################################################################################################
As ccGRB-D-q5
2
1 0 1 4 2 2
1.30833449961 -0.3972111935 0.3666649434 -0.0934953393 0.0537632912
0.518984022819 0.3450917582 -0.4495058893 0.2967811498 -0.2150375377
0.205868159880 0.7442415647 -1.4955763997 0.4745491649 -1.1506083765
0.816628207974E-01 0.1875286104 1.8538635517 0.4020181585 1.4548271521
2 2 2 1 1
0.117022964379 1.0000000000
As ccGRB-T-q5
3
1 0 1 5 3 3
3.70093289440 0.0302484989 -0.0253425646 0.2495425611 -0.0047959515 0.0088914808 0.0900249855
1.42351160915 -0.4133883824 0.3772050652 -1.7587807090 -0.0813691262 0.0414708618 -0.5609625642
0.547533651434 0.3028741777 -0.3918392787 4.5046965256 0.2555350453 -0.1856512501 2.3564596099
0.210601092064 0.7719047354 -1.5119860115 -4.4338701771 0.5134405340 -1.1467979066 -2.5186840308
0.810047379963E-01 0.1908398118 1.8263862525 1.8214969277 0.3944634154 1.4293393165 1.0767799809
2 2 2 2 2
0.294098327561 1.0000000000 0.0000000000
0.859789936561E-01 0.0000000000 1.0000000000
3 3 3 1 1
4.158000E-01 1.0000000
As ccGRB-Q-q5
4
1 0 1 6 4 4
3.46268548559 0.0494792332 -0.0194408832 -0.0495854902 -1.0053944168 -0.0027738480 -0.0089799027 -0.0365077310 -0.3783855068
1.62901377749 -0.3501631245 0.2221588929 0.0471818188 5.0923513928 -0.0680724799 0.1029545706 0.1115464878 1.7700656054
0.766366422333 -0.0351928251 0.2216978788 -1.5291516985 -11.0842268858 0.0574908887 -0.1908710783 -0.4987633220 -5.0043138774
0.360535620628 0.5410655201 -1.0911037458 5.9712272517 11.8622467475 0.3765041824 -0.1573214869 3.0104674654 5.8910988400
0.169613294573 0.5243566101 -0.8699090485 -7.3635562979 -7.2130014531 0.3449589484 -1.2193933852 -4.0448659102 -3.7705853300
0.797942506919E-01 0.1526172724 1.8119933549 3.3107605206 2.1486709667 0.3701479884 1.6449055417 1.8812063458 1.2087954631
2 2 2 3 3
0.599209842345 1.0000000000 0.0000000000 0.0000000000
0.212812601172 0.0000000000 1.0000000000 0.0000000000
0.755815409180E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2
2.640000E-01 1.000000E+00 0.000000E+00
6.440000E-01 0.000000E+00 1.000000E+00
4 4 4 1 1
5.465000E-01 1.0000000
As aug-cc-D
3
1 0 0 1 1
0.0411520 1.0000000
1 1 1 1 1
0.0312680 1.0000000
1 2 2 1 1
0.1078000 1.0000000
As aug-cc-T
4
1 0 0 1 1
0.0334070 1.0000000
1 1 1 1 1
0.0267990 1.0000000
1 2 2 1 1
0.0700000 1.0000000
1 3 3 1 1
0.1690000 1.0000000
As aug-cc-Q
5
1 0 0 1 1
0.0324990 1.0000000
1 1 1 1 1
0.0236980 1.0000000
1 2 2 1 1
0.0531000 1.0000000
1 3 3 1 1
0.1132000 1.0000000
1 4 4 1 1
0.2390000 1.0000000
################################################################################################
# Selenium
################################################################################################
Se ccGRB-D-q6
2
1 0 1 4 2 2
1.56022721711 -0.3799129160 0.3639061992 -0.1203386003 0.0850158078
0.611913161993 0.2860891822 -0.4567647629 0.3317923575 -0.2612346661
0.239989223182 0.8104986943 -1.4546305090 0.4990655317 -1.0728229292
0.941225500948E-01 0.1554838347 1.8271283093 0.3572723210 1.4364315366
2 2 2 1 1
0.130207085143 1.0000000000
Se ccGRB-T-q6
3
1 0 1 5 3 3
4.16209447562 0.0375884921 -0.0357598461 0.2240799569 -0.0129540633 0.0137782664 0.0650350664
1.58924060099 -0.4470780214 0.4367640781 -1.6423674493 -0.0970850476 0.0677726765 -0.5513197623
0.606830455825 0.3656752572 -0.5898992481 4.3458699138 0.3164159983 -0.2797025824 2.3250370514
0.231710165149 0.7765441119 -1.2535337546 -4.3995021748 0.5379030751 -0.9876626932 -2.5414971797
0.884754549119E-01 0.1449375584 1.7293981288 1.8670020416 0.3218955647 1.3952850892 1.1153453299
2 2 2 2 2
0.324273404874 1.0000000000 0.0000000000
0.948457915699E-01 0.0000000000 1.0000000000
3 3 3 1 1
4.620000E-01 1.0000000
Se ccGRB-Q-q6
4
1 0 1 6 4 4
3.86553126185 0.0571877428 -0.0202201802 0.0010299402 -0.8127622251 -0.0091221226 0.0001018981 -0.0340284096 -0.2904505296
1.78801975286 -0.3911774226 0.2385979664 -0.2343986690 4.3620941615 -0.0945217442 0.1084171093 0.0140268071 1.5714946298
0.827056986488 0.0098784765 0.2300627695 -0.6663421831 -9.9978820208 0.1192084324 -0.1928618233 -0.2243602427 -4.6597648920
0.382559117597 0.6280344402 -1.4655005427 4.6781949811 11.1061921120 0.4120452759 -0.3304418218 2.5621558803 5.5697448465
0.176954527738 0.4772729416 -0.1610848376 -6.5306107892 -7.0284215819 0.3803920167 -0.8256007911 -3.7846436382 -3.6215165474
0.818511530552E-01 0.0968063067 1.4668843710 3.1669906206 2.1837436672 0.2600905582 1.4835148582 1.8721386687 1.1864380110
2 2 2 3 3
0.636535625392 1.0000000000 0.0000000000 0.0000000000
0.226546576491 0.0000000000 1.0000000000 0.0000000000
0.806291891177E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2
2.840000E-01 1.000000E+00 0.000000E+00
7.097000E-01 0.000000E+00 1.000000E+00
4 4 4 1 1
5.730000E-01 1.0000000
Se aug-cc-D
3
1 0 0 1 1
0.0487470 1.0000000
1 1 1 1 1
0.0354920 1.0000000
1 2 2 1 1
0.1283000 1.0000000
Se aug-cc-T
4
1 0 0 1 1
0.0392010 1.0000000
1 1 1 1 1
0.0302510 1.0000000
1 2 2 1 1
0.0837000 1.0000000
1 3 3 1 1
0.1880000 1.0000000
Se aug-cc-Q
5
1 0 0 1 1
0.0381520 1.0000000
1 1 1 1 1
0.0265690 1.0000000
1 2 2 1 1
0.0619000 1.0000000
1 3 3 1 1
0.1240000 1.0000000
1 4 4 1 1
0.2630000 1.0000000
####################################################################################################
# Bromium
####################################################################################################
Br ccGRB-D-q7
2
1 0 1 4 2 2
1.83713017803 -0.3553023910 0.3304291327 -0.1314167517 0.0886664021
0.726643108353 0.2070032625 -0.3477994185 0.3309776715 -0.2456927148
0.287410338815 0.8566514947 -1.6061608860 0.5125217868 -1.1031086693
0.113679882061 0.1614828578 1.8871748529 0.3459042519 1.4577293662
2 2 2 1 1
0.145158095594 1.0000000000
Br ccGRB-T-q7
3
1 0 1 5 3 3
4.40609540819 0.0285552396 -0.0273306640 0.2049859711 -0.0177274725 0.0169614591 0.0624203813
1.71905816529 -0.4536649855 0.4401797228 -1.5982776027 -0.1042610554 0.0697875870 -0.5507367175
0.670698362580 0.4029398459 -0.6693363925 4.4367087469 0.3607235582 -0.3221826873 2.3829417009
0.261676016932 0.7642242406 -1.1890625097 -4.6165274816 0.5292104996 -0.9322329464 -2.6845687172
0.102094088279 0.1339560499 1.7251753417 1.9872318266 0.2908674950 1.4007589785 1.1993554925
2 2 2 2 2
0.360360339654 1.0000000000 0.0000000000
0.105416902516 0.0000000000 1.0000000000
3 3 3 1 1
5.515000E-01 1.0000000
Br ccGRB-Q-q7
4
1 0 1 6 4 4
4.06447244573 0.0436811995 -0.0083342796 0.0197546517 -0.6502979957 -0.0143422003 0.0046434867 -0.0305685013 -0.2331267243
1.87802190296 -0.4104282869 0.2543026321 -0.4240107472 3.7720086775 -0.1084434854 0.1091910309 -0.0261043322 1.3584279414
0.867754995294 0.0761446484 0.1431515226 0.0874091880 -9.3780530459 0.1814935448 -0.2272149878 -0.0110366353 -4.4162116559
0.400953114907 0.6874867767 -1.6504514449 3.5718373843 11.0676374850 0.4401026276 -0.4273422649 2.2022642710 5.5434266772
0.185263583875 0.4118089235 0.3407761971 -5.8887853189 -7.3808901788 0.3728654527 -0.5266908310 -3.6353052050 -3.7339067024
0.856025161901E-01 0.0681000829 1.2082993711 3.0843989038 2.3916664743 0.1907803511 1.3527359738 1.9139681649 1.2530541268
2 2 2 3 3
0.691999292063 1.0000000000 0.0000000000 0.0000000000
0.246388192073 0.0000000000 1.0000000000 0.0000000000
0.877271723961E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2 1 1
0.8255000 1.0000000 0.00000000
0.3409000 0.00000000 1.0000000
4 4 4 1 1
0.6582000 1.0000000
Br aug-cc-D
3
1 0 0 1 1
0.0569460 1.0000000
1 1 1 1 1
0.0410490 1.0000000
1 2 2 1 1
0.1719000 1.0000000
Br aug-cc-T
4
1 0 0 1 1
0.0455930 1.0000000
1 1 1 1 1
0.0351420 1.0000000
1 2 2 1 1
0.1047000 1.0000000
1 3 3 1 1
0.2580000 1.0000000
Br aug-cc-Q
5
1 0 0 1 1
0.0442700 1.0000000
1 1 1 1 1
0.0305130 1.0000000
1 2 2 1 1
0.0829000 1.0000000
1 3 3 1 1
0.1748000 1.0000000
1 4 4 1 1
0.3110000 1.0000000
################################################################################################
# Krypton
################################################################################################
Kr ccGRB-D-q8
2
1 0 1 4 2 2
2.09275536713 -0.3446305663 0.3146169770 -0.1420171798 0.0914317770
0.841322081070 0.1474142098 -0.2449743041 0.3352704582 -0.2294981095
0.338225315398 0.8885549182 -1.7816967702 0.5126512541 -1.1486954014
0.135972140218 0.1732418553 1.9658739270 0.3440531444 1.4882843204
2 2 2 1 1
0.162345729986 1.0000000000
Kr ccGRB-T-q8
3
1 0 1 5 3 3
4.82253109389 0.0359836310 -0.0275949124 0.2297017486 -0.0191272624 0.0189417480 0.0694841377
1.92103569385 -0.4747882932 0.4393723533 -1.7275282162 -0.1140474859 0.0706088409 -0.5933457595
0.765236774047 0.3956347618 -0.6131622317 4.7067699495 0.3767857785 -0.3196305802 2.4938769503
0.304828963996 0.7694062764 -1.3231371586 -4.8501096858 0.5212912550 -0.9589015639 -2.8189191079
0.121427380965 0.1459194712 1.7969073740 2.0584587022 0.2864558035 1.4278118403 1.2572345744
2 2 2 2 2
0.495795342324 1.0000000000 0.0000000000
0.141101443699 0.0000000000 1.0000000000
3 3 3 1 1
6.622000E-01 1.0000000
Kr ccGRB-Q-q8
4
1 0 1 6 4 4
4.42331431305 0.0522388102 -0.0128441979 0.0007329507 -0.7234928461 -0.0156298621 0.0039609215 -0.0387265825 -0.2638468447
2.09099201999 -0.4281588791 0.2692427132 -0.3371635894 4.1678020280 -0.1188970278 0.1226834083 -0.0006518759 1.5146447897
0.988455108147 0.0576931485 0.1421950306 -0.2409102226 -10.3069907743 0.1899502729 -0.2513701273 -0.0959549199 -4.8179277315
0.467263141839 0.6884242561 -1.5688782729 4.2674577791 12.1419293700 0.4394510060 -0.3876691238 2.4291036146 6.0759622563
0.220884936424 0.4180507945 0.0839486041 -6.5320546329 -8.0151273795 0.3634735423 -0.6127028946 -3.9061156362 -4.0968240716
0.104416870860 0.0848714338 1.3692705498 3.2860244465 2.5395256112 0.1960339390 1.4108497098 2.0231228735 1.3590857604
2 2 2 3 3
0.494996297153 1.0000000000 0.0000000000 0.0000000000
0.141020112484 0.0000000000 1.0000000000 0.0000000000
0.401753957343E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2
4.130000E-01 1.000000E+00 0.000000E+00
9.557000E-01 0.000000E+00 1.000000E+00
4 4 4 1 1
7.395000E-01 1.0000000
Kr aug-cc-D
3
1 0 0 1 1
0.0651450 1.0000000
1 1 1 1 1
0.0466060 1.0000000
1 2 2 1 1
0.2155000 1.0000000
Kr aug-cc-T
4
1 0 0 1 1
0.0519850 1.0000000
1 1 1 1 1
0.0400330 1.0000000
1 2 2 1 1
0.1257000 1.0000000
1 3 3 1 1
0.3280000 1.0000000
Kr aug-cc-Q
5
1 0 0 1 1
0.0503880 1.0000000
1 1 1 1 1
0.0344570 1.0000000
1 2 2 1 1
0.1039000 1.0000000
1 3 3 1 1
0.2256000 1.0000000
1 4 4 1 1
0.3590000 1.0000000
################################################################################################
# Rubidium
################################################################################################
Rb ccGRB-D-q9
2
1 0 1 6 3 2
6.52632047318 -0.0785183636 -0.0251919032 0.0130039009 -0.0443451023 0.0095041151
2.42440580072 0.5477362077 0.1867910233 -0.1712240441 0.1760541639 -0.0275874753
0.900621339500 -0.3803656234 -0.1925823006 -0.2501281241 -0.4090837250 0.0379145594
0.334563956629 -0.8752864661 -0.2673118943 2.5318923650 -0.6185272185 0.6580927317
0.124284242629 -0.0407139135 -0.5292969333 -3.8459059676 -0.1586165156 -0.5187163831
0.461692679674E-01 -0.0145951948 1.4428335580 1.8722204627 -0.0069111981 -0.7463944820
2 2 2 1 1
0.37762000 1.0000000
Rb ccGRB-T-q9
3
1 0 1 7 4 3
6.56662535239 -0.0768113647 0.0239593469 -0.0143305012 0.1756688034 -0.0432843184 0.0098270840 -0.0884752305
2.40537960065 0.5512078585 -0.1833053946 0.1807217972 -1.1334494852 0.1744927304 -0.0302592481 0.3909668289
0.881099607901 -0.4144495338 0.1968197077 0.1794347987 2.5494087520 -0.4281617568 0.0548799905 -1.1415160234
0.322750105153 -0.8637611781 0.2793915584 -2.3709547528 -1.9201153206 -0.6167940588 0.6493296599 0.2372586972
0.118224579199 -0.0207332719 0.4681263712 3.7343250354 -0.3838359469 -0.1416615667 -0.5749966230 1.3341698872
0.433061086692E-01 -0.0186214701 -1.4347241879 -1.8770734075 2.1845115836 -0.0060674959 -0.7223329915 -1.1552425982
0.158631907238E-01 0.0015577952 0.0313968005 0.0199515114 -1.7127965847 0.0002667332 0.0304360245 0.0287138251
2 2 2 2 2
0.41209482 1.0000000 0.0000000
0.06849964 0.0000000 1.0000000
3 3 3 1 1
0.07757084 1.0000000
Rb ccGRB-Q-q9
4
1 0 1 8 5 4
6.26966350005 -0.0952732950 -0.0236696578 0.0580741894 0.1084299983 0.8790850400 -0.0562897346 0.0265922908 0.0060976231 -0.2470716860
2.72693278021 0.4583657429 0.1236136024 -0.3050974665 -0.5005427367 -4.3526747521 0.1764521540 -0.0900844347 -0.1069908573 0.9959054773
1.18605446492 0.0405711498 0.0539666080 0.2652460740 2.4716949770 8.9958212947 -0.1800045198 0.1529236297 0.6269744742 -2.3430893808
0.515863538685 -0.8600056168 -0.4593029053 -0.2286903643 -6.5473117334 -9.5272174820 -0.5594115713 0.0217582329 -2.6213988775 1.4773348472
0.224370126681 -0.3516644472 0.0780686417 2.7136568782 8.0587565408 6.9854173483 -0.3620922908 0.7832562363 3.0389690728 0.9640071642
0.975877339097E-01 -0.0367762877 -0.7148590362 -4.9884668879 -4.8249303700 -4.4414739047 -0.0783349383 -1.0331730441 -0.9153875494 -2.4519411208
0.424448920652E-01 0.0052036551 1.6321198612 2.7257230039 0.8030137188 2.5429565415 -0.0012341803 -0.4463991099 -0.2737161640 1.7976286594
0.184610174891E-01 -0.0005030513 -0.0626704045 -0.0882041969 0.5128933758 -0.9253018649 0.0000614833 0.0285696116 -0.0114586280 -0.2461346970
2 2 2 3 3
0.92747304 1.0000000 0.00000000 0.00000000
0.46986732 0.0000000 1.00000000 0.00000000
0.14220790 0.0000000 0.00000000 1.00000000
3 3 3 2 2
0.52160842 1.0000000 0.00000000
0.12797474 0.0000000 1.00000000
4 4 4 1 1
0.12239212 1.0000000
Rb aug-cc-D-q9
3
1 0 0 1 1
6.590000E-03 1.000000E+00
1 1 1 1 1
4.930000E-03 1.000000E+00
1 2 2 1 1
6.650000E-03 1.000000E+00
Rb aug-cc-T-q9
4
1 0 0 1 1
6.470000E-03 1.000000E+00
1 1 1 1 1
4.320000E-03 1.000000E+00
1 2 2 1 1
5.160000E-03 1.000000E+00
1 3 3 1 1
3.394000E-02 1.000000E+00
Rb aug-cc-Q-q9
5
1 0 0 1 1
5.590000E-03 1.000000E+00
1 1 1 1 1
3.960000E-03 1.000000E+00
1 2 2 1 1
6.770000E-03 1.000000E+00
1 3 3 1 1
2.764000E-02 1.000000E+00
1 4 4 1 1
3.256000E-02 1.000000E+00
##################################################################################################
# Strontium
##################################################################################################
Sr ccGRB-D-q10
2
1 0 1 6 3 2
6.71347842192 0.0851404470 -0.0292159300 0.0148435525 -0.0436226215 0.0073442299
2.58314820807 -0.5914489542 0.2247556482 -0.2003699318 0.1897829640 -0.0238732202
0.993919134833 0.4354016703 -0.2292585599 -0.1924776493 -0.4610390713 0.0588475532
0.382430726779 0.8719120270 -0.3999190345 2.5904478867 -0.6057407356 0.8024340106
0.147148048225 0.0205311259 -0.3243954167 -4.0894360392 -0.1216410735 -0.8752638488
0.566182228057E-01 0.0162886255 1.3560464106 2.0759040298 -0.0056045858 -0.5091963827
2 2 2 1 1
0.36891000 1.0000000
Sr ccGRB-T-q10
3
1 0 1 7 4 3
6.76319121820 0.0830713605 -0.0278207048 0.0164891412 -0.3129638424 -0.0423626194 0.0080651093 -0.0431568215
2.56362385556 -0.5944407393 0.2217547067 -0.2110092949 1.9415762840 0.1875234562 -0.0284586476 0.1964828188
0.971755353466 0.4729780364 -0.2364668851 -0.1084001277 -4.5852573702 -0.4823646923 0.0855931064 -0.6096727897
0.368349071546 0.8567642565 -0.4192656350 2.3865114841 4.5922879451 -0.6003506300 0.7727344868 -0.3183358587
0.139624688483 -0.0000751474 -0.2361207442 -3.9296959865 -2.1594780053 -0.1049243109 -0.9229164121 1.8239285638
0.529254860126E-01 0.0214875076 1.3288407526 2.0592015006 -0.1138163983 -0.0055196448 -0.4726057389 -1.5632819572
0.200616889471E-01 -0.0021776386 -0.0301681332 -0.0095444471 0.6272116419 0.0003138119 0.0210088056 0.0547431215
2 2 2 2 2
0.41534997 1.0000000 0.0000000
0.08607999 0.0000000 1.0000000
3 3 3 1 1
1.71100000 1.0000000
Sr ccGRB-Q-q10
4
1 0 1 8 5 4
6.46395521962 -0.1035093047 -0.0321316384 0.0656220692 0.1018147923 0.0048006851 -0.0565166055 0.0235953809 -0.0386151172 0.1348722082
2.89163274739 0.4990383668 0.1718647541 -0.3510478656 -0.4633921889 -0.0211873733 0.1924391043 -0.0809410273 0.1337884957 -0.4740551351
1.29356402724 0.0165631460 0.0157968766 0.3437666627 2.5735914039 -0.5695109930 -0.2140073775 0.1234550038 -0.2123514298 0.4822761236
0.578672341458 -0.9062578868 -0.4901192757 -0.2548754605 -7.2989391580 2.8162105171 -0.5886327592 0.2202825536 -0.4720709103 1.8294761205
0.258867494548 -0.3126505642 -0.0942907860 2.7688202441 9.5223969984 -5.9821415116 -0.3219090463 0.6399183552 -0.0203448006 -4.1203332046
0.115803668039 -0.0352853384 -0.3382001459 -5.2536429365 -6.3428247890 8.3259935399 -0.0593201030 -1.2556038628 1.9664860119 3.7356175241
0.518044552277E-01 0.0066586089 1.4295158704 2.9859504759 1.7808133158 -7.8864582519 0.0007349120 -0.1931761750 -1.9678488546 -1.6814856981
0.231745818323E-01 -0.0007462532 -0.0562447420 -0.0872543625 0.1554776234 3.7664129132 -0.0000827346 0.0117041779 0.1274072174 0.0465612422
2 2 2 3 3
0.40872570 1.0000000 0.0000000 0.0000000
0.08581180 .0000000 1.0000000 0.0000000
0.03745480 .0000000 0.0000000 1.0000000
3 3 3 2 2
0.14446980 1.0000000 0.0000000
0.05403840 0.0000000 1.0000000
4 4 4 1 1
0.12849560 1.0000000
Sr aug-cc-D-q10
3
1 0 0 1 1
9.600000E-03 1.000000E+00
1 1 1 1 1
1.033000E-02 1.000000E+00
1 2 2 1 1
1.249000E-02 1.000000E+00
Sr aug-cc-T-q10
4
1 0 0 1 1
8.590000E-03 1.000000E+00
1 1 1 1 1
7.880000E-03 1.000000E+00
1 2 2 1 1
1.177000E-02 1.000000E+00
1 3 3 1 1
7.391000E-02 1.000000E+00
Sr aug-cc-Q-q10
5
1 0 0 1 1
7.220000E-03 1.000000E+00
1 1 1 1 1
6.860000E-03 1.000000E+00
1 2 2 1 1
6.760000E-03 1.000000E+00
1 3 3 1 1
4.134000E-02 1.000000E+00
1 4 4 1 1
4.803000E-02 1.000000E+00
################################################################################################
# Ytterbium
################################################################################################
Y ccGRB-D-q11
2
2 0 2 6 3 2 2
6.57702670761 -0.0728633157 0.0255980764 -0.0097389465 -0.0289015891 0.0403738167 0.0013559976 -0.0009472591
2.58188073175 0.6397547593 -0.2563569023 0.2424658975 0.1726784414 -0.2508076779 0.0025421883 -0.0044085008
1.01354432775 -0.5988322993 0.3184579607 0.0034555495 -0.5381424051 0.9737449205 -0.2194071019 0.2129823712
0.397877443247 -0.7864574608 0.4251926442 -2.3806292798 -0.5605473118 0.0090026913 -0.3715996186 0.3154021767
0.156190958314 -0.0009298430 0.1517486012 4.1082605719 -0.0814287682 -1.1447816305 -0.3843252291 0.3767609918
0.613143968652E-01 -0.0146753631 -1.2631536570 -2.1872411591 -0.0050118830 0.1384863259 -0.2981994007 -1.0943048558
3 3 3 1 1
0.2028000 1.0000000
Y ccGRB-T-q11
4
2 0 2 7 4 3 3
6.63381065759 -0.0711010025 -0.0244810934 0.0113206634 -0.2594474410 -0.0280178371 0.0325220110 -0.0321738638 -0.0014927301 0.0010453659 -0.0089411136
2.57238816105 0.6389987496 0.2530754550 -0.2485719217 1.8910565375 0.1701366486 -0.2007033390 0.2202702523 -0.0014883455 0.0034276310 0.0279736790
0.997493174386 -0.6241696965 -0.3233279403 0.0612013887 -4.8194707640 -0.5537242902 0.7482901585 -1.1486751049 0.2252409664 -0.2151412307 0.2334969159
0.386797236907 -0.7737159370 -0.4412864933 2.1951771992 5.1667252779 -0.5540717979 0.1608333314 0.9317993873 0.3798223770 -0.3156770893 0.9455065854
0.149988096481 0.0140065924 -0.0734325434 -3.9223935548 -2.7107141121 -0.0703631167 -0.9958849768 0.6275093040 0.3814939715 -0.3600530954 -1.8128582474
0.581607802214E-01 -0.0203602902 1.2279025266 2.1110683910 0.1975323247 -0.0055648343 -0.1416398957 -1.2708521393 0.2972538908 1.1179489073 1.0139844950
0.225529654374E-01 0.0026828883 -0.0173200262 0.0262017831 0.5114854977 0.0003838695 0.0030615629 0.0512204619 -0.0114004753 -0.0408735363 -0.0279307387
3 3 3 1 1
0.4893000 1.0000000
3 3 3 1 1
0.1248000 1.0000000
4 4 4 1 1
0.2769000 1.0000000
Y ccGRB-Q-q11
6
2 0 2 8 5 4 4
6.16647630952 -0.0973998135 -0.0328385754 0.0640025449 0.0404380422 0.6947454446 -0.0411132373 0.0400877793 0.0629389502 0.0881618364 0.0004567317 0.0001522045 -0.0065503116 -0.0274063085
2.81056149189 0.5950192422 0.2276586766 -0.4134109903 -0.0375329973 -3.9921398287 0.1886356332 -0.1925232430 -0.3530708512 -0.4628594818 0.0097855531 -0.0118311830 0.0465795429 0.0904425871
1.28099995901 -0.1830781268 -0.0884553270 0.4823823122 1.5638515320 8.9576401191 -0.3011361401 0.3408255584 1.0302248188 1.2586191218 -0.1234435045 0.1206462744 -0.2642281459 -0.0590426840
0.583855183282 -0.8893769285 -0.5031345486 -0.1746889839 -6.3959580660 -9.5559166864 -0.5963780691 0.7752704649 0.3549362763 -0.6955232658 -0.2965368208 0.2581403399 -0.1587455894 1.8080673653
0.266109981229 -0.2412845003 -0.1234347493 2.4149377255 9.4656051168 5.5318247043 -0.2523582734 -0.6180991845 -2.1513547831 -1.4722002290 -0.3034378209 0.2643370178 -0.8835545385 -3.2094590337
0.121287819544 -0.0203663559 -0.0768280075 -5.0871196444 -6.7418134799 -0.8334315121 -0.0406462738 -0.6359571842 1.3187241151 3.2137652202 -0.3259932929 0.2361043247 2.2966503734 2.5146647169
0.552806591535E-01 0.0042735516 1.2430324045 3.0268657758 1.9696664621 -1.6467628767 0.0025720872 -0.1006980303 0.3290146483 -2.3134639510 -0.2430072023 -1.1438943521 -1.5139150821 -1.0205377063
0.251958629312E-01 -0.0005816369 -0.0389194777 -0.0603331906 0.1584502128 1.2189352969 -0.0002560048 0.0072478250 -0.0374484098 0.0859121982 0.0160603761 0.0744084547 0.0919410859 0.0569266803
3 3 3 2 2
0.9135000 1.0000000 0.00000000
0.2836000 0.00000000 1.0000000
3 3 3 1 1
0.0880000 1.0000000
4 4 4 1 1
0.5819000 1.0000000
4 4 4 1 1
0.1735000 1.0000000
5 5 5 1 1
0.3395000 1.0000000
Y aug-cc-D
4
1 0 0 1 1
0.0109000 1.0000000
1 1 1 1 1
0.0117000 1.0000000
1 2 2 1 1
0.0119000 1.0000000
1 3 3 1 1
0.0484000 1.0000000
Y aug-cc-T
5
1 0 0 1 1
0.0104000 1.0000000
1 1 1 1 1
0.0103000 1.0000000
1 2 2 1 1
0.0101000 1.0000000
1 3 3 1 1
0.0353000 1.0000000
1 4 4 1 1
0.0764000 1.0000000
Y aug-cc-Q
6
1 0 0 1 1
0.0096000 1.0000000
1 1 1 1 1
0.0095000 1.0000000
1 2 2 1 1
0.0091000 1.0000000
1 3 3 1 1
0.0277000 1.0000000
1 4 4 1 1
0.0537000 1.0000000
1 5 5 1 1
0.0987000 1.0000000
################################################################################################
# Zironium
################################################################################################
Zr ccGRB-D-q12
2
2 0 2 6 3 2 2
7.23155068227 -0.0931684399 0.0314970186 -0.0204354186 -0.0161071143 -0.0276913134 -0.0032946569 0.0025603388
2.80846566254 0.6828014405 -0.2707926651 0.2696632969 0.1895092011 0.2653484742 0.0014758818 -0.0019263534
1.09070374035 -0.6601608436 0.3442992099 -0.1069028217 -0.5905533712 -1.0795992671 0.2716121640 -0.2280963702
0.423588817579 -0.7678759110 0.4674691436 -2.1423079305 -0.5410556346 0.1846008804 0.4197581213 -0.3138342880
0.164506162160 0.0228870336 -0.0125390471 3.9305157966 -0.0580395589 1.0582500798 0.3692492255 -0.1885367225
0.638880826536E-01 -0.0178451189 -1.1617957707 -2.1719632992 -0.0048447597 -0.1642923227 0.2028093804 1.0370671344
3 3 3 1 1
0.3272000 1.0000000
Zr ccGRB-T-q12
4
2 0 2 7 4 3 3
7.28149364715 -0.0917403630 -0.0307308903 0.0214077671 -0.2575297347 -0.0156133344 0.0238897195 -0.0150264636 -0.0033819473 0.0025431925 -0.0095105455
2.80379045287 0.6810223501 0.2685540673 -0.2730694223 1.8033888482 0.1876924487 -0.2190794509 0.2071106050 0.0023062895 -0.0022864418 0.0323268668
1.07961927656 -0.6753530688 -0.3482709677 0.1512494708 -4.6024644998 -0.6006767497 0.8381733503 -1.1891348098 0.2762049137 -0.2300048063 0.2855612579
0.415715012201 -0.7602046150 -0.4759639728 2.0000168084 4.9110479687 -0.5359352475 0.0302427559 1.1118643867 0.4255330610 -0.3100600117 0.7846085138
0.160073995640 0.0346755114 0.0649762761 -3.7578327048 -2.4753754301 -0.0512120170 -0.9795406539 0.3828033549 0.3647815119 -0.1808342832 -1.7539123503
0.616376203121E-01 -0.0250746557 1.1340649815 2.0591040277 -0.0139663276 -0.0056872574 -0.0887871759 -1.1750716642 0.2021153100 1.0557418220 1.0475524409
0.237340001576E-01 0.0038795492 -0.0088441263 0.0542178727 0.6286412066 0.0004640322 -0.0008339551 0.0472470305 -0.0062920153 -0.0307253072 -0.0199293371
3 3 3 1 1
0.7395000 1.0000000
3 3 3 1 1
0.1931000 1.0000000
4 4 4 1 1
0.4195000 1.0000000
Zr ccGRB-Q-q12
6
2 0 2 8 5 4 4
6.68428931774 -0.1210485341 -0.0405101308 0.0652118831 0.0149989422 0.6163408063 0.0277409286 -0.0319544600 0.0215268625 -0.0768513889 0.0018392276 -0.0008022636 -0.0023773272 -0.0253804993
3.01300300928 0.6561081512 0.2531303248 -0.3996776713 0.0689611811 -3.5182116484 -0.2104613181 0.2216816654 -0.2278966725 0.4992357040 0.0106878218 -0.0106662285 0.0295120879 0.0845502443
1.35813797135 -0.2578480223 -0.1294233016 0.4325262713 1.1983318338 7.9526020659 0.3611694459 -0.4493801938 0.7908111535 -1.5035346093 -0.1705843560 0.1500253409 -0.2667941073 0.0650108271
0.612192800190 -0.9131983030 -0.5217396891 0.0746511246 -5.7424383276 -8.3782664416 0.6020148668 -0.7216430138 0.2443302594 0.8086016592 -0.3387552826 0.2533199755 -0.2309619727 1.5056485093
0.275951363197 -0.1788553180 -0.1310940255 1.8231071543 8.9396532161 4.4821557336 0.2159668008 0.7732425903 -1.5529043584 1.6119635174 -0.3380090043 0.2551056110 -0.5501586909 -3.0036264317
0.124387537434 -0.0228849360 0.1418857940 -4.5503135157 -6.6090683429 0.0686289523 0.0258875728 0.5419529748 0.5833353064 -3.2287696925 -0.2865216098 -0.0326512289 2.0412276021 2.5004802185
0.560687915782E-01 0.0070483160 1.0695271573 2.8803005296 2.0148921734 -2.3533963973 -0.0019350523 0.0570061481 0.8216884003 2.1724997342 -0.1463717838 -0.9904545115 -1.5028435281 -1.0340621472
0.252735077315E-01 -0.0010370393 -0.0303865280 -0.0494033682 0.1416337126 1.5428361957 0.0002029416 -0.0041575812 -0.0504932548 -0.1262998944 0.0090809059 0.0605301216 0.0861085574 0.0331789031
3 3 3 2 2
1.3601000 1.0000000 0.00000000
0.4291000 0.00000000 1.0000000
3 3 3 1 1
0.1354000 1.0000000
4 4 4 1 1
0.8169000 1.0000000
4 4 4 1 1
0.2490000 1.0000000
5 5 5 1 1
0.5010000 1.0000000
Zr aug-cc-D
4
1 0 0 1 1
0.0118000 1.0000000
1 1 1 1 1
0.0114000 1.0000000
1 2 2 1 1
0.0159000 1.0000000
1 3 3 1 1
0.0891000 1.0000000
Zr aug-cc-T
5
1 0 0 1 1
0.0110000 1.0000000
1 1 1 1 1
0.0101000 1.0000000
1 2 2 1 1
0.0133000 1.0000000
1 3 3 1 1
0.0618000 1.0000000
1 4 4 1 1
0.1333000 1.0000000
Zr aug-cc-Q
6
1 0 0 1 1
0.0103000 1.0000000
1 1 1 1 1
0.0093000 1.0000000
1 2 2 1 1
0.0117000 1.0000000
1 3 3 1 1
0.0454000 1.0000000
1 4 4 1 1
0.0851000 1.0000000
1 5 5 1 1
0.1681000 1.0000000
################################################################################################
# Niobium
################################################################################################
Nb ccGRB-D-q13
2
2 0 2 6 3 2 2
6.97363301857 -0.0450152401 0.0167275799 -0.0020079275 0.0006378859 -0.0101765695 0.0092516051 -0.0067691268
2.75317371481 0.6221849194 -0.2603732548 0.2530113113 -0.1543963648 0.2014093588 -0.0232773567 0.0130018789
1.08694642861 -0.7663571425 0.4299517414 -0.2570042260 0.6685111629 -0.9533444881 -0.3493981472 0.2693246000
0.429123862509 -0.6808301200 0.4106467352 -1.8985068931 0.4613965224 0.1814820519 -0.4194590217 0.2857129411
0.169417079378 0.0431335591 -0.0974822960 3.8728552509 0.0436005309 0.9165252293 -0.3327026761 0.0098175566
0.668854596366E-01 -0.0199849406 -1.1000565729 -2.2301631414 0.0023280036 0.0533533462 -0.1351985857 -0.9602172659
3 3 3 1 1
0.4690000 1.0000000
Nb ccGRB-T-q13
4
2 0 2 7 4 3 3
6.99272976129 0.0448617470 -0.0166509586 0.0031860720 -0.1885086511 0.0006694431 -0.0102673608 -0.0128490228 0.0092397494 -0.0065977563 -0.0186790638
2.75544508175 -0.6207423109 0.2595840094 -0.2556474905 1.5762293343 -0.1541181802 0.2016371735 -0.1435295351 -0.0233592772 0.0123976394 0.1013343368
1.08576734089 0.7654512914 -0.4292743024 0.2761166015 -4.4296856172 0.6695897805 -0.9569543730 1.2676681693 -0.3498483857 0.2705803902 -0.4276410955
0.427840397315 0.6845697764 -0.4140722728 1.8136867546 4.9275797164 0.4611132221 0.1902740435 -1.4775815974 -0.4213260717 0.2783564040 1.5697744681
0.168588056281 -0.0523034497 0.1107059948 -3.7050161046 -2.3769492768 0.0422114297 0.9141598869 0.0207423451 -0.3295291140 0.0244244978 -2.2237020667
0.664311572701E-01 0.0297599615 1.0894596751 2.0376093628 -0.3224769832 0.0028265321 0.0482464683 1.0150627800 -0.1387606246 -0.9838376468 1.2315992205
0.261768167544E-01 -0.0056251498 0.0017865165 0.1096396694 0.8370246663 -0.0002870649 0.0027385272 -0.0456420621 0.0033638486 0.0217101771 0.0172401256
3 3 3 1 1
0.9895000 1.0000000
3 3 3 1 1
0.2652000 1.0000000
4 4 4 1 1
0.5906000 1.0000000
Nb ccGRB-Q-q13
6
2 0 2 8 5 4 4
6.10423499281 0.0598533175 -0.0223564684 0.0409261465 0.0394777760 0.5471921409 0.0071726352 -0.0198229674 -0.0118467766 -0.0335753196 0.0089265756 -0.0057032147 0.0056117143 -0.0339560547
2.80160409666 -0.6347585049 0.2648719623 -0.3992060013 0.1159356064 -3.5621181011 -0.1886236744 0.2472991408 -0.1939325087 0.4123285629 -0.0078741917 -0.0021589407 0.0166489801 0.0799156683
1.28582623763 0.4630331626 -0.2592324301 0.5741551350 0.7430307672 9.0789097210 0.5011409737 -0.7169583684 1.0852295314 -1.6431426168 -0.2601947819 0.2096477453 -0.3158978167 0.1765184914
0.590143737777 0.8552937797 -0.4964061541 0.1044463147 -5.1899633564 -10.9603972362 0.5253079015 -0.4474534786 -0.4066111489 1.4807634611 -0.3470730012 0.2384070399 -0.2393449270 1.2559695919
0.270852795693 0.0757266830 -0.0525523468 1.4180604944 9.0610068915 7.5342079970 0.1679327968 0.8899069253 -1.2003265442 0.8005954174 -0.3377507668 0.1923636681 -0.2310342833 -3.0321052242
0.124310794538 0.0371708050 0.2465591157 -4.2712611319 -7.1822889569 -2.4903290021 0.0079997145 0.3940490889 0.7226376538 -2.8409190199 -0.2188228731 -0.2393248558 1.8202277266 2.7969300418
0.570537719546E-01 -0.0135241223 0.9564678800 2.8819166560 2.3273409956 -0.6657554479 0.0013439136 0.0394911264 0.6892195243 2.1464576643 -0.0928436123 -0.8414090122 -1.5435310700 -1.2323587866
0.261854403420E-01 0.0021115248 -0.0258936861 -0.0473432760 0.1156656509 0.8729830340 -0.0001194154 -0.0019480334 -0.0415675913 -0.1170869422 0.0057785723 0.0512639398 0.0895809302 0.0537322439
3 3 3 2 2
1.8010000 1.0000000 0.00000000
0.5748000 0.00000000 1.0000000
3 3 3 1 1
0.1835000 1.0000000
4 4 4 1 1
1.0578000 1.0000000
4 4 4 1 1
0.3318000 1.0000000
5 5 5 1 1
0.6732000 1.0000000
Nb aug-cc-D
4
1 0 0 1 1
0.0125000 1.0000000
1 1 1 1 1
0.0123000 1.0000000
1 2 2 1 1
0.0204000 1.0000000
1 3 3 1 1
0.1387000 1.0000000
Nb aug-cc-T
5
1 0 0 1 1
0.0117000 1.0000000
1 1 1 1 1
0.0109000 1.0000000
1 2 2 1 1
0.0168000 1.0000000
1 3 3 1 1
0.0911000 1.0000000
1 4 4 1 1
0.2101000 1.0000000
Nb aug-cc-QZ
6
1 0 0 1 1
0.0109000 1.0000000
1 1 1 1 1
0.0100000 1.0000000
1 2 2 1 1
0.0151000 1.0000000
1 3 3 1 1
0.0634000 1.0000000
1 4 4 1 1
0.1221000 1.0000000
1 5 5 1 1
0.2487000 1.0000000
################################################################################################
# Molybdenum
################################################################################################
Mo ccGRB-D-q14
2
2 0 2 6 3 2 2
7.98187265691 -0.0583542993 0.0213752829 -0.0088237983 0.0007795554 -0.0115065329 0.0105697549 -0.0069755678
3.13137128078 0.6361481788 -0.2625053382 0.2630894662 -0.1719007640 0.2143564358 -0.0103586571 0.0027296045
1.22846937299 -0.7256456893 0.4056189339 -0.2330345827 0.6720965074 -0.9398852951 -0.3822682740 0.2836015113
0.481941253542 -0.7230024574 0.4228402037 -1.9376971274 0.4683374414 0.1433655573 -0.4273833058 0.2784378551
0.189070543371 0.0516318735 -0.0720107018 3.8636594661 0.0433322594 0.9450907536 -0.3171278443 -0.0678714471
0.741743316391E-01 -0.0233137000 -1.1175407139 -2.2031225523 0.0023913751 0.0421000622 -0.1088332615 -0.9198695464
3 3 3 1 1
0.6007000 1.0000000
Mo ccGRB-T-q14
4
2 0 2 7 4 3 3
7.00935812789 -0.0758467249 -0.0271329924 0.0489259156 0.0327097890 -0.0082696538 0.0196011300 -0.0118866351 0.0094732584 -0.0054908830 0.0045968848
3.20600962231 0.6390555867 0.2585230797 -0.4058949959 0.1034218655 0.2068793040 -0.2486449896 0.3945281205 0.0097788788 -0.0145295823 0.0318957662
1.46639642473 -0.3916383860 -0.2129640904 0.5481218903 0.8821096698 -0.4947655467 0.6639233558 -1.6998152720 -0.2880905646 0.2206222321 -0.3213583151
0.670714915976 -0.9038237874 -0.5269943626 0.0862787327 -5.4473715431 -0.5350308172 0.5298865997 0.9262305796 -0.3549809366 0.2446898493 -0.2405377319
0.306778229221 -0.0785069259 -0.0356474421 1.5358497368 9.2608325179 -0.1745288631 -0.9210602586 1.5278481595 -0.3427342520 0.1601427710 -0.1601658425
0.140317263985 -0.0402935384 0.1866224859 -4.3178650641 -7.3141486149 -0.0081442201 -0.3937739007 -1.9455554321 -0.1967107690 -0.3042010631 1.6980537325
0.641796995253E-01 0.0112047844 0.9754247428 2.7990691059 2.4907855259 -0.0013323012 -0.0393010305 0.3370633760 -0.0726618271 -0.7503603063 -1.4274494780
3 3 3 1 1
1.2203000 1.0000000
3 3 3 1 1
0.3332000 1.0000000
4 4 4 1 1
0.7324000 1.0000000
Mo ccGRB-Q-q14
6
2 0 2 8 5 4 4
7.05659478791 0.0747301920 -0.0267343533 0.0453476196 0.0230971053 0.4959342165 0.0078394746 -0.0193862233 -0.0000335693 -0.0235674327 0.0095120278 -0.0057394233 0.0047661549 -0.0291363803
3.20156243820 -0.6391654529 0.2585817388 -0.3875661125 0.1475800201 -3.1660331924 -0.2052648420 0.2487282107 -0.2530077885 0.3506893730 0.0088612031 -0.0125552060 0.0297315593 0.0494018443
1.45254224647 0.4086910767 -0.2226253778 0.5143042450 0.6899215685 7.8265890294 0.5045301409 -0.6839625763 1.1811129313 -1.4293465094 -0.2933004526 0.2190532385 -0.3198364225 0.2163768468
0.1 0 0 2 1
2.12739909 4.50331106
1.90948622 -4.55901633
1 0 0 1 1
0.58716617 1.00000000
1 0 0 1 1
0.07484522 1.00000000
2 1 1 2 1
3.61982680 -0.12896111
1.23448449 0.71463805
2 1 1 1 1
0.45870264 1.00000000
2 2 2 2 1
1.30673578 -0.44278119
0.45407515 -0.50064427
2 2 2 1 1
0.14444822 1.00000000659015408418 0.9023312987 -0.5239632593 0.1748326611 -4.9263778936 -8.8291986519 0.5342807653 -0.5006561634 -0.5174520221 1.1877492179 -0.3585735878 0.2528742189 -0.2407326512 1.1551450061
0.298993925710 0.0612237844 -0.0338553368 1.3057846605 8.4606119051 5.0804072718 0.1659033054 0.9471138843 -1.1168354876 0.9768381044 -0.3450962046 0.1330082533 -0.1373377257 -2.8906412704
0.135652924757 0.0474835418 0.2391150840 -4.0599749200 -6.4845017199 -0.2725245499 0.0064984992 0.3599748698 0.7433562334 -2.8779067935 -0.1879019793 -0.2932491470 1.6902539395 2.6831274380
0.615454509698E-01 -0.0184864325 0.9408828805 2.6929132761 1.8560340854 -2.2308254083 0.0015024422 0.0386980657 0.6404359389 2.1503484273 -0.0729221734 -0.7770331170 -1.4895851230 -1.1551264798
0.279230436193E-01 0.0033972918 -0.0124479697 0.0171666061 0.2775768219 1.5007302414 -0.0001478930 -0.0016267153 -0.0334677979 -0.1002988917 0.0035115612 0.0355672497 0.0622219239 0.0207059378
3 3 3 2 2
2.1810000 1.0000000 0.00000000
0.7026000 0.00000000 1.0000000
3 3 3 1 1
0.2263000 1.0000000
4 4 4 1 1
1.2568000 1.0000000
4 4 4 1 1
0.4007000 1.0000000
5 5 5 1 1
0.8384000 1.0000000
Mo aug-cc-D
4
1 0 0 1 1
0.0131000 1.0000000
1 1 1 1 1
0.0131000 1.0000000
1 2 2 1 1
0.0231000 1.0000000
1 3 3 1 1
0.1850000 1.0000000
Mo aug-cc-T
5
1 0 0 1 1
0.0123000 1.0000000
1 1 1 1 1
0.0115000 1.0000000
1 2 2 1 1
0.0186000 1.0000000
1 3 3 1 1
0.1186000 1.0000000
1 4 4 1 1
0.2751000 1.0000000
Mo aug-cc-Q
6
1 0 0 1 1
0.0115000 1.0000000
1 1 1 1 1
0.0106000 1.0000000
1 2 2 1 1
0.0164000 1.0000000
1 3 3 1 1
0.0792000 1.0000000
1 4 4 1 1
0.1525000 1.0000000
1 5 5 1 1
0.3289000 1.0000000
################################################################################################
# Technetium
################################################################################################
Tc ccGRB-D-q15
2
2 0 2 6 3 2 2
8.49119340413 -0.0532578511 0.0203328158 0.0028557294 0.0005864227 0.0347290037 0.0107124802 -0.0056725227
3.34319754047 0.6361833421 -0.2623884468 0.1746385196 -0.1568038807 -0.3092110563 -0.0083790114 0.0101514745
1.31630140343 -0.7441742034 0.4205821084 0.0026261874 0.6798974205 1.3732534416 -0.4192385368 0.1413763114
0.518261144813 -0.7117850084 0.3987387809 -2.2220638293 0.4561976918 -2.0351561541 -0.4235962557 0.2938861760
0.204052516790 0.0551519069 -0.0546051728 4.0633637882 0.0367237886 1.0553416700 -0.2975446430 0.0698769992
0.803406352666E-01 -0.0237650352 -1.1255904567 -2.2701309108 0.0031843026 0.5336266769 -0.0852701946 -1.0367400779
3 3 3 1 1
0.7228000 1.0000000
Tc ccGRB-T-q15
4
2 0 2 7 4 3 3
7.45655463643 -0.0678158674 -0.0246397002 0.0399231832 0.0723456557 -0.0068224841 -0.0654617723 -0.0087468216 0.0092427075 -0.0045318350 0.0073403326
3.39508035799 0.6438420902 0.2577523446 -0.3446190983 -0.1547053637 0.1901015895 0.4430722235 0.2168714531 0.0137069421 -0.0010075651 -0.0008357568
1.54583064153 -0.4408400571 -0.2352832637 0.4889663445 1.4950488445 -0.5170006921 -1.3288350335 -0.7004288043 -0.3302193849 0.1146629446 -0.1564106435
0.703839709322 -0.8908303021 -0.5240487497 -0.0528684733 -6.1173395471 -0.5281530950 0.8959191577 -0.7092294741 -0.3625497628 0.1650178886 -0.2755219259
0.320468700199 -0.0537697796 -0.0013005093 1.7964640312 9.6216677139 -0.1495664870 1.0810901834 1.5107481129 -0.3361737774 0.2792363151 -0.4260409603
0.145914171148 -0.0412227343 0.2098291553 -4.5071326315 -7.3067365194 -0.0078198884 -1.6441685592 0.1466581474 -0.1646341783 -0.2742881975 1.9918481046
0.664368948628E-01 0.0116837029 0.9406789870 2.8742612953 2.4072006739 -0.0004543230 -0.0071125368 -0.3476325185 -0.0540576404 -0.8417113410 -1.4467525346
3 3 3 1 1
1.4494000 1.0000000
3 3 3 1 1
0.4015000 1.0000000
4 4 4 1 1
0.8717000 1.0000000
Tc ccGRB-Q-q15
6
2 0 2 8 5 4 4
7.45995958957 0.0676869634 -0.0246669474 0.0384318417 0.0634666358 0.3334549095 0.0068399982 0.0656213450 0.0095994657 0.2109988645 0.0092099798 -0.0047684638 0.0069098620 -0.0530428087
3.39582805373 -0.6430061576 0.2578143866 -0.3357324245 -0.1131375835 -1.9163681719 -0.1900779797 -0.4450995853 -0.2200246906 -1.2914852649 0.0138179379 0.0002307239 0.0011417737 0.2017730937
1.54580571544 0.4388709512 -0.2356484825 0.4657996527 1.3411268731 4.0673153357 0.5170244679 1.3346607031 0.7076575550 4.1945968734 -0.3305368074 0.1101686705 -0.1625952809 -0.4374078516
0.703662044153 0.8949763387 -0.5232233706 -0.0043479099 -5.6665313505 -2.8213567382 0.5282932358 -0.8886912191 0.6879358475 -6.2419211352 -0.3619822062 0.1736842833 -0.2609923781 2.1331686448
0.320312098369 0.0466064118 -0.0033303877 1.6800677521 8.7298635134 -1.7426745070 0.1493863062 -1.1053253827 -1.4670233992 5.7952418782 -0.3377723470 0.2550941464 -0.4582308590 -3.5088604998
0.145808405063 0.0508129841 0.2149185168 -4.2931485279 -6.0871506254 5.8551966802 0.0077744794 1.6748003288 -0.2033180588 -3.5130616411 -0.1613615159 -0.2275399215 2.0411036968 2.7020405464
0.663730502072E-01 -0.0209732230 0.9351544789 2.6382485874 1.3116993344 -6.4343667093 0.0004972399 -0.0294826486 0.3964949393 0.9500215094 -0.0580801520 -0.8924519894 -1.4992032384 -1.0498691472
0.302134968962E-01 0.0044430862 0.0023034322 0.1181625375 0.4855895778 3.1117181062 -0.0000305793 0.0220764261 -0.0294725721 0.0468737899 0.0022044617 0.0291332788 0.0402741205 -0.0266192058
3 3 3 2 2
2.5389000 1.0000000 0.00000000
0.8280000 0.00000000 1.0000000
3 3 3 1 1
0.2700000 1.0000000
4 4 4 1 1
1.4683000 1.0000000
4 4 4 1 1
0.4823000 1.0000000
5 5 5 1 1
0.9932000 1.0000000
Tc aug-cc-D
4
1 0 0 1 1
0.0137000 1.0000000
1 1 1 1 1
0.0136000 1.0000000
1 2 2 1 1
0.0264000 1.0000000
1 3 3 1 1
0.2272000 1.0000000
Tc aug-cc-T
5
1 0 0 1 1
0.0128000 1.0000000
1 1 1 1 1
0.0119000 1.0000000
1 2 2 1 1
0.0211000 1.0000000
1 3 3 1 1
0.1464000 1.0000000
1 4 4 1 1
0.3410000 1.0000000
Tc aug-cc-Q
6
1 0 0 1 1
0.0120000 1.0000000
1 1 1 1 1
0.0111000 1.0000000
1 2 2 1 1
0.0185000 1.0000000
1 3 3 1 1
0.0956000 1.0000000
1 4 4 1 1
0.1907000 1.0000000
1 5 5 1 1
0.4063000 1.0000000
################################################################################################
# Ruthenium
################################################################################################
Ru ccGRB-D-q16
2
2 0 2 7 3 2 2
8.08117970535 0.0691542891 -0.0220787707 0.0437719600 -0.0091152207 -0.0682439665 -0.0073057737 0.0037280794
3.67337702828 -0.6287549434 0.2235660691 -0.3516621835 0.1935404563 0.5311947591 -0.0256789689 0.0015278790
1.66976843529 0.3908711517 -0.1747132999 0.5157782757 -0.5186951886 -1.5486589533 0.3398839733 -0.0892097678
0.759009109609 0.9276589767 -0.5310061389 -0.2287076733 -0.5249697781 0.2352887448 0.3494340386 -0.1350837497
0.345014803427 0.0414951341 0.1104815578 2.1981649386 -0.1521061711 1.9649465766 0.3345555530 -0.2614186431
0.156829757478 0.0524082268 -0.1195536946 -4.8197762173 -0.0101031737 -1.4621048031 0.1695008579 0.0451304514
0.712884565713E-01 -0.0147611083 1.1555517980 2.8884515255 -0.0000895173 -0.0152545867 0.0767565739 1.0029408474
3 3 3 1 1
0.8500000 1.0000000
Ru ccGRB-T-q16
4
2 0 2 8 4 3 3
7.29944514899 0.0809208078 -0.0336754887 0.0140445931 -0.0674490565 0.0146899588 0.0590177082 -0.0113464389 0.0053320770 -0.0024756958 -0.0050369458
3.70665201931 -0.6143983342 0.2558549003 -0.1574150120 0.5003522075 -0.2152816703 -0.4484209832 -0.0039695219 0.0440781650 -0.0109805490 0.0006880360
1.88223473316 0.1456795433 -0.1762367723 -0.1333833712 -0.6431547830 0.3951910537 0.8047602393 0.0336187856 -0.2809655545 0.0866650472 0.0614179248
0.955797191714 0.9490275260 -0.2723330266 1.0024114747 0.8356107517 0.5111405347 1.4150510492 -0.0193210523 -0.2873484268 0.0673927356 -0.0738953087
0.485352998537 0.1983063752 -0.4267018450 -0.9179630713 -5.6355183755 0.2622030998 -2.8059604246 1.5170184559 -0.3299416080 0.2222893571 1.2524731896
0.246461838589 0.1061781811 0.3987727936 2.5374885429 11.8749054708 0.0512868564 0.7002695734 -2.1265953324 -0.2053428573 0.1776346017 -3.6288560789
0.125153111372 -0.0371189294 -0.1938945120 -5.6049110073 -10.4002230567 0.0019630629 0.5134129754 0.0654148575 -0.1390023168 -0.3071431830 4.4348668707
0.635526431835E-01 0.0100713643 1.1046132105 3.5319949176 3.5809598632 0.0004128684 0.1454432829 0.0804740619 -0.0422924246 -0.8139970238 -2.2820078803
3 3 3 1 1
1.6965000 1.0000000
3 3 3 1 1
0.4754000 1.0000000
4 4 4 1 1
1.0311000 1.0000000
Ru ccGRB-Q-q16
6
2 0 2 9 5 4 4
7.37652126212 -0.0795139234 -0.0325553573 0.0155845221 -0.0570742448 -0.3627814871 0.0142151114 0.0595907168 -0.0146395682 0.1557255887 0.0054836077 -0.0019964661 0.0012940843 -0.0095346490
3.70756459962 0.6138947592 0.2522811032 -0.1666515027 0.4453921067 1.7290400164 -0.2132270781 -0.4556255347 0.0150267449 -0.8349305692 0.0424300756 -0.0124005244 0.0303426983 0.0006998869
1.86348480156 -0.1624464281 -0.1759339537 -0.0861764370 -0.4928277120 -6.3041153884 0.4049632018 0.8667500611 -0.0186090398 1.8175580454 -0.2853773018 0.0923464102 -0.1736814309 0.1107628935
0.936619042596 -0.9580046439 -0.2911335773 0.9016007206 0.4210801778 15.5204782378 0.5159181356 1.3132376345 0.0829634265 -0.2432514632 -0.2945303702 0.0542234129 -0.0457297368 0.0818582222
0.470760604120 -0.1754330904 -0.3953074264 -0.7133394259 -4.7625281148 -22.1683157603 0.2523308837 -2.8362954726 1.3991573587 -3.9829404599 -0.3297961195 0.2608034723 -0.6210398094 1.4332401576
0.236612257826 -0.1089912675 0.3793086322 2.1050564958 10.8509732804 19.5179940584 0.0457890195 0.8799271040 -2.1435967545 7.4486973025 -0.2064095257 0.0981066181 0.4500243973 -4.0026550809
0.118925330760 0.0468038532 -0.1153109938 -5.1761491258 -9.7989669925 -10.8545531206 0.0011210020 0.3962493563 0.1587729337 -6.9702941929 -0.1284740085 -0.2590264346 1.5532485489 4.1473310436
0.597738867218E-01 -0.0179533064 1.0627903655 3.4307912604 3.4394738766 3.2899204123 0.0005412029 0.1658184155 0.0494322831 3.0399268859 -0.0418193586 -0.8708230306 -1.5466439528 -2.0112517717
0.300433684818E-01 0.0031469959 -0.0260036945 -0.0319342840 0.0073902100 -0.2138960749 -0.0000532533 -0.0121779920 0.0015247846 -0.3121668907 0.0027892908 0.0580551837 0.0970329585 0.1411671592
3 3 3 2 2
2.8980000 1.0000000 0.00000000
0.9588000 0.00000000 1.0000000
3 3 3 1 1
0.3172000 1.0000000
4 4 4 1 1
1.7100000 1.0000000
4 4 4 1 1
0.5778000 1.0000000
5 5 5 1 1
1.1646000 1.0000000
Ru aug-cc-D
4
1 0 0 1 1
0.0144000 1.0000000
1 1 1 1 1
0.0137000 1.0000000
1 2 2 1 1
0.0302000 1.0000000
1 3 3 1 1
0.2719000 1.0000000
Ru aug-cc-T
5
1 0 0 1 1
0.0134000 1.0000000
1 1 1 1 1
0.0120000 1.0000000
1 2 2 1 1
0.0237000 1.0000000
1 3 3 1 1
0.1768000 1.0000000
1 4 4 1 1
0.4195000 1.0000000
Ru aug-cc-Q
6
1 0 0 1 1
0.0126000 1.0000000
1 1 1 1 1
0.0111000 1.0000000
1 2 2 1 1
0.0205000 1.0000000
1 3 3 1 1
0.1138000 1.0000000
1 4 4 1 1
0.2370000 1.0000000
1 5 5 1 1
0.4964000 1.0000000
################################################################################################
# Rhodium
################################################################################################
Rh ccGRB-D-q17
2
2 0 2 7 3 2 2
8.22090330914 -0.0707368616 -0.0244580514 0.0411148792 0.0083694744 0.0605062055 -0.0094125256 0.0045224242
3.75335687060 0.6742321354 0.2609504347 -0.3555502021 -0.1936722799 -0.4091747135 -0.0180230608 -0.0001760156
1.71364231744 -0.5053864186 -0.2643987103 0.5404290814 0.5419848126 1.3080462674 0.3875382109 -0.1101288384
0.782384967203 -0.8800642532 -0.5193945757 -0.0913295395 0.5303404594 -1.0808452385 0.3670955180 -0.1711723809
0.357207703543 -0.0232435342 0.0614170434 1.7722941111 0.1196692405 -0.8219174414 0.3171749024 -0.2618415596
0.163087672718 -0.0454789738 0.1537496345 -4.4868156581 0.0108531206 1.6187950718 0.1242898748 0.4041727113
0.744597295318E-01 0.0129772461 0.9595685631 2.8734126619 -0.0012890052 -0.0359863718 0.0364352051 0.7466829227
3 3 3 1 1
0.9936000 1.0000000
Rh ccGRB-T-q17
4
2 0 2 8 4 3 3
7.43397677211 0.0848189135 0.0355434889 -0.0174709474 0.0769454438 -0.0131087742 -0.0620914932 -0.0162307175 0.0074944453 -0.0040212445 0.0012957370
3.78108274151 -0.6751483464 -0.2913463860 0.1952791455 -0.5658432246 0.2133465218 0.3857878080 0.2386235022 0.0384852859 -0.0069433152 0.0309665041
1.92314115801 0.2709593485 0.2311808218 0.0249272724 0.8697418750 -0.4116247860 -0.8342513537 -0.5454123527 -0.3241340399 0.0968221789 -0.1916136064
0.978151541896 0.9249734753 0.3451401587 -0.9051632613 -1.0420847223 -0.5358392322 -0.4373472023 -0.8230094773 -0.3114305907 0.1059409097 -0.0421297600
0.497509210349 0.1722960005 0.3498556684 0.6469310372 5.5359563528 -0.2268621534 2.4052506279 0.6017728679 -0.3302363425 0.2482727421 -0.6697074976
0.253044036410 0.0827195845 -0.3241922939 -1.7413145361 -11.8488701147 -0.0428122793 -1.6065802372 1.3152296649 -0.1750053405 0.0619569991 0.9317073701
0.128703716496 -0.0306539713 -0.1499202532 4.8164622637 10.7542088269 0.0015591517 -0.3454501353 -0.5289655528 -0.0957960847 -0.6038809951 0.9319446985
0.654615175872E-01 0.0082193251 -0.8338913493 -3.3454510956 -3.8361750728 -0.0010971581 -0.1656194807 -0.1967668235 -0.0130281224 -0.5119852783 -1.3347728751
3 3 3 1 1
1.9606000 1.0000000
3 3 3 1 1
0.5553000 1.0000000
4 4 4 1 1
1.1907000 1.0000000
Rh ccGRB-Q-q17
6
2 0 2 9 5 4 4
7.46187557660 -0.0841778370 -0.0351882082 0.0186661399 -0.0705155128 -0.3241639461 -0.0129876396 -0.0619058990 -0.0150520191 -0.1794649018 -0.0075269443 0.0036319653 -0.0023763633 0.0126708652
3.78214244967 0.6738594586 0.2902055338 -0.2016451296 0.5303295824 1.4903882093 0.2126938424 0.3864188072 0.2329329215 0.9491230727 -0.0379112230 0.0084116172 -0.0255144265 -0.0147160998
1.91702493063 -0.2748163541 -0.2319492281 0.0016217976 -0.7753103543 -5.7008192968 -0.4150095195 -0.8481527239 -0.5384446078 -2.3402395851 0.3257742647 -0.1015451900 0.1767408789 -0.0842856162
0.971667416961 -0.9300077025 -0.3496905726 0.8451651141 0.8105066160 14.9278317298 -0.5372260539 -0.4053431518 -0.8425254916 1.7983475532 0.3137510316 -0.0958023856 0.0757361000 -0.2496842846
0.492501455823 -0.1603191730 -0.3424758187 -0.5274259965 -5.0119214666 -21.9238928542 -0.2230908596 2.4005511105 0.6611209020 1.7091698060 0.3298507180 -0.2730455995 0.6022616092 -0.9768131908
0.249630356801 -0.0902196709 0.3259783629 1.5015209450 11.0336740735 19.2767526492 -0.0416987773 -1.6683787195 1.2612197611 -5.8166495117 0.1745538394 -0.0079273557 -0.8477181162 3.6242124751
0.126528184435 0.0408522353 0.1675425084 -4.5300211831 -9.9079380475 -10.2998825053 0.0022640547 -0.2803517705 -0.5194846533 6.8903541806 0.0925001948 0.5499264086 -1.0267765564 -4.1450981427
0.641323501735E-01 -0.0164141422 0.8215902539 3.1806938910 3.2432583277 2.7162917255 -0.0015804460 -0.1973681061 -0.1982275617 -3.7477562493 0.0132473313 0.5590015909 1.4497910144 2.0961796356
0.325062621989E-01 0.0032613592 -0.0081411134 0.0434852058 0.2217454444 0.0203585146 0.0002197135 0.0157342666 0.0057618913 0.3971709720 -0.0006032459 -0.0305636169 -0.0722417921 -0.1098584604
3 3 3 2 2
3.3131000 1.0000000 0.00000000
1.1058000 0.00000000 1.0000000
3 3 3 1 1
0.3691000 1.0000000
4 4 4 1 1
1.9565000 1.0000000
4 4 4 1 1
0.6740000 1.0000000
5 5 5 1 1
1.3436000 1.0000000
Rh aug-cc-D
4
1 0 0 1 1
0.0150000 1.0000000
1 1 1 1 1
0.0151000 1.0000000
1 2 2 1 1
0.0420000 1.0000000
1 3 3 1 1
0.3222000 1.0000000
Rh aug-cc-T
5
1 0 0 1 1
0.0140000 1.0000000
1 1 1 1 1
0.0132000 1.0000000
1 2 2 1 1
0.0267000 1.0000000
1 3 3 1 1
0.2095000 1.0000000
1 4 4 1 1
0.5001000 1.0000000
Rh aug-cc-Q
6
1 0 0 1 1
0.0132000 1.0000000
1 1 1 1 1
0.0123000 1.0000000
1 2 2 1 1
0.0229000 1.0000000
1 3 3 1 1
0.1335000 1.0000000
1 4 4 1 1
0.2836000 1.0000000
1 5 5 1 1
0.5929000 1.0000000
################################################################################################
# Palladium
################################################################################################
Pd ccGRB-D-q18
2
2 0 2 7 3 2 2
9.28389368763 -0.0643055545 -0.0223292670 0.0380128528 0.0063519893 0.0605457530 -0.0062659232 0.0032135734
4.18450205546 0.6468444433 0.2426063902 -0.3320833907 -0.1687518004 -0.3959762057 -0.0309260561 0.0038466087
1.88606828571 -0.4630819061 -0.2327505985 0.4906555574 0.5414608305 1.2446820442 0.4053820184 -0.1074399492
0.850102002872 -0.9073762685 -0.5272436062 -0.0402978014 0.5228873538 -1.0195511473 0.3808421381 -0.1695394654
0.383163971719 -0.0107519080 0.0713164810 1.6718209285 0.1140864485 -0.8283603116 0.3051125437 -0.2666336858
0.172702368336 -0.0511095237 0.1460025295 -4.3349258427 0.0102044899 1.6303065759 0.1152077804 0.4819058893
0.778416297733E-01 0.0147735046 0.9581920276 2.7933171422 -0.0013768536 -0.0573043681 0.0283377093 0.6871876747
3 3 3 1 1
1.1484000 1.0000000
Pd ccGRB-T-q18
4
2 0 2 8 4 3 3
8.33222722608 0.0741030741 0.0307116334 -0.0155564583 0.0667799079 -0.0094796914 -0.0618058360 -0.0114106650 0.0045352098 0.0008176426 -0.0027147382
4.17388667234 -0.6494785726 -0.2677593769 0.1859898182 -0.5087421824 0.1874508539 0.3775517878 0.1984518984 0.0491300109 0.0342318551 0.0028541277
2.09083711724 0.2580954970 0.2021623704 0.0106774008 0.7522046660 -0.4281033548 -0.8317332856 -0.4829359784 -0.3424165172 -0.2040798854 0.0231488212
1.04736908163 0.9402308013 0.3704406613 -0.8331642849 -0.8019412252 -0.5253267368 -0.3543584373 -0.8534012145 -0.3335253005 -0.0914967219 0.0804754907
0.524661621942 0.1536685817 0.3022595428 0.5229313335 4.9080600939 -0.2140679808 2.3210557451 0.6920789544 -0.3192221615 -0.7166129018 0.0022167941
0.262820263045 0.0826094180 -0.2943391220 -1.4469995677 -10.8900365866 -0.0360285773 -1.6732009728 1.2528264518 -0.1682646904 1.0415715386 0.4092795711
0.131655314165 -0.0324286230 -0.2079521535 4.4302011272 10.0354024047 0.0014469935 -0.2777133864 -0.5663129880 -0.0781799077 0.8215317721 -0.4043791132
0.659504771326E-01 0.0087723428 -0.7834665264 -3.1789472327 -3.6246831904 -0.0009199902 -0.1577359829 -0.1792075164 -0.0086001363 -0.9827702258 -0.8276601105
3 3 3 1 1
2.2329000 1.0000000
3 3 3 1 1
0.6384000 1.0000000
4 4 4 1 1
1.3721000 1.0000000
Pd ccGRB-Q-q18
6
2 0 2 9 5 4 4
8.34254298479 -0.0739135819 -0.0306585930 0.0165492726 -0.0628186486 -0.2911607147 0.0094890099 0.0614266142 0.0107921656 0.1721831741 -0.0045214905 0.0025526479 -0.0005820920 0.0133375015
4.17571435645 0.6483346625 0.2673982343 -0.1907348443 0.4858851858 1.3060510113 -0.1872828137 -0.3760469974 -0.1953339387 -0.8824102724 -0.0490603893 0.0106774281 -0.0292131934 -0.0233713897
2.09008097633 -0.2565458188 -0.2019175445 0.0062978801 -0.6916487578 -5.1136011991 0.4283795832 0.8299477424 0.4765314782 2.2098147625 0.3426161321 -0.0975615236 0.1713366432 -0.0371595518
1.04615357151 -0.9446734667 -0.3715907113 0.7911351819 0.6620149638 13.6856837313 0.5259501746 0.3577095432 0.8638919462 -2.1772076787 0.3341560719 -0.1000364646 0.0803590761 -0.3741271860
0.523633920204 -0.1460210543 -0.3007023019 -0.4395762561 -4.5561715408 -20.2047672500 0.2131074756 -2.3347804042 -0.7105076605 -0.4749696711 0.3189605960 -0.2740056289 0.6156230425 -0.6704171391
0.262095824032 -0.0918935438 0.2946521874 1.2912252514 10.2027438321 17.7417384820 0.0361729336 1.7064204929 -1.2342063175 4.2889218807 0.1684864874 0.0224342025 -1.0252148598 3.2061492957
0.131187492492 0.0436173597 0.2114987821 -4.2098988633 -9.1204391161 -9.4782358932 -0.0019601773 0.2357422853 0.5563976348 -5.9878336076 0.0770539785 0.6238332210 -0.7425619049 -3.8645187331
0.656636108179E-01 -0.0179688013 0.7809846174 2.9864585046 2.8556672195 2.5243216358 0.0013501613 0.1922841197 0.1842394060 3.6565585782 0.0091807441 0.4675924757 1.3225544057 2.0274844930
0.328667749017E-01 0.0037531713 -0.0016819602 0.0801859989 0.3098060200 0.0071940150 -0.0002010108 -0.0168365848 -0.0031111195 -0.3982872438 -0.0003442593 -0.0227083642 -0.0577518651 -0.0958298516
3 3 3 2 2
3.7196000 1.0000000 0.00000000
1.2537000 0.00000000 1.0000000
3 3 3 1 1
0.4226000 1.0000000
4 4 4 1 1
2.2230000 1.0000000
4 4 4 1 1
0.7801000 1.0000000
5 5 5 1 1
1.5307000 1.0000000
Pd aug-cc-D
4
1 0 0 1 1
0.0156000 1.0000000
1 1 1 1 1
0.0145000 1.0000000
1 2 2 1 1
0.0467000 1.0000000
1 3 3 1 1
0.3788000 1.0000000
Pd aug-cc-T
5
1 0 0 1 1
0.0145000 1.0000000
1 1 1 1 1
0.0127000 1.0000000
1 2 2 1 1
0.0306000 1.0000000
1 3 3 1 1
0.2444000 1.0000000
1 4 4 1 1
0.5979000 1.0000000
Pd aug-cc-Q
6
1 0 0 1 1
0.0137000 1.0000000
1 1 1 1 1
0.0117000 1.0000000
1 2 2 1 1
0.0254000 1.0000000
1 3 3 1 1
0.1540000 1.0000000
1 4 4 1 1
0.3364000 1.0000000
1 5 5 1 1
0.6971000 1.0000000
################################################################################################
# Silver
################################################################################################
Ag ccGRB-D-q11
2
2 0 2 6 2 1 2
5.00842756067 -0.0060698153 -0.0073917336 -0.0040420875 -0.0142129217 0.0057235537
2.09954954274 0.0806612990 -0.0171323559 0.0246811766 -0.3905828143 0.0629420153
0.880138172910 -0.3333583872 0.1707734185 -0.0986594839 -0.4480271933 0.2097745422
0.368956858433 -0.0375269551 0.7781041115 0.0849972292 -0.2613864982 0.2599060272
0.154667945983 0.4684265302 -3.1777728675 0.0712141270 -0.0937150375 -0.8197220660
0.648373189649E-01 0.6986763478 2.3528925786 0.9204177874 -0.0057341254 -0.3838150607
3 3 3 1 1
1.3299000 1.0000000
Ag ccGRB-T-q11
4
2 0 2 7 3 2 3
5.01379895730 -0.0059469922 -0.0060278982 -0.1514030533 -0.0040959531 -0.0073509613 0.0142976615 -0.0060013052 0.0217693392
2.09635471246 0.0801951515 -0.0236754604 0.8737508723 0.0249569870 0.0252723933 0.3920111175 -0.0618374809 0.0340409133
0.876521599271 -0.3351713205 0.1940651661 -3.2434416424 -0.1001852756 -0.0418682814 0.4488562760 -0.2148263818 0.5671202951
0.366488604920 -0.0332323297 0.7108059520 6.0952713127 0.0901253645 0.4355154661 0.2606885951 -0.2468807264 -0.4795456140
0.153235125806 0.4757703541 -3.0682887632 -4.7857909173 0.0660391448 -2.1195290062 0.0923322192 0.8103604417 -0.9990710511
0.640702151870E-01 0.6926445132 2.2562773987 1.3245504503 0.9337525696 1.5759959567 0.0055835075 0.3954730930 1.2541924177
0.267888478736E-01 -0.0033977772 0.0463587016 0.2917836838 -0.0143568414 -0.0005095568 -0.0001375961 -0.0142155467 -0.0431029960
3 3 3 1 1
2.5431000 1.0000000
3 3 3 1 1
0.7381000 1.0000000
4 4 4 1 1
1.5751000 1.0000000
Ag ccGRB-Q-q11
6
2 0 2 8 4 3 4
4.78690330301 -0.0062690216 0.0201811200 0.0095667524 0.4802518760 0.0006603927 0.0138131291 0.0142893091 -0.0092787694 0.0040704290 -0.0001379400 0.0582403477
2.28042880427 0.0690802940 -0.1358513642 -0.0008403270 -2.5343682584 0.0003270581 -0.0688621235 -0.0559510259 -0.3167571412 0.0540847827 -0.1026271338 -0.1397133498
1.08637154381 -0.1538622841 0.3503359589 0.1458456502 7.7265677213 0.0043067146 0.1918697270 0.1931146900 -0.4003862845 0.1160287793 -0.1541015563 0.8662756859
0.517535618296 -0.3340918646 0.0285165894 -2.6525897353 -13.6101911346 -0.1510319492 -0.2437361685 -1.0736017047 -0.2857553271 0.3252404826 -0.6074760433 -0.5096833143
0.246548354227 0.3547575877 0.2609079578 7.6680856429 13.1678070395 0.3046904980 0.5259475346 3.9093477858 -0.1575816202 -0.2053626149 1.5629001339 -1.5904130334
0.117452961348 0.3652102223 -3.0091489224 -7.9190310497 -7.6893762440 -0.0732766276 -2.4713681350 -4.2103933794 -0.0393648114 -0.7345211601 -0.2310092478 2.7947780479
0.559533166331E-01 0.6025861398 2.7006911071 3.1373596792 2.3436318919 0.9739013750 2.0524211401 1.7403916621 -0.0049856076 -0.2393485518 -0.8642175614 -1.8735121199
0.266555530513E-01 -0.0215045702 -0.0709272621 -0.0193176421 -0.0863103265 -0.0496648419 -0.0938236014 -0.0337444450 0.0003859473 0.0171980653 0.0615028341 0.1374254137
3 3 3 2 2
4.1942000 1.0000000 0.00000000
1.4253000 0.00000000 1.0000000
3 3 3 1 1
0.4844000 1.0000000
4 4 4 1 1
2.5305000 1.0000000
4 4 4 1 1
0.9067000 1.0000000
5 5 5 1 1
1.7423000 1.0000000
Ag aug-cc-D
4
1 0 0 1 1
0.0162000 1.0000000
1 1 1 1 1
0.0152000 1.0000000
1 2 2 1 1
0.0620000 1.0000000
1 3 3 1 1
0.4449000 1.0000000
Ag aug-cc-T
5
1 0 0 1 1
0.0151000 1.0000000
1 1 1 1 1
0.0132000 1.0000000
1 2 2 1 1
0.0481000 1.0000000
1 3 3 1 1
0.2889000 1.0000000
1 4 4 1 1
0.7090000 1.0000000
Ag aug-cc-Q
6
1 0 0 1 1
0.0142000 1.0000000
1 1 1 1 1
0.0119000 1.0000000
1 2 2 1 1
0.0361000 1.0000000
1 3 3 1 1
0.1792000 1.0000000
1 4 4 1 1
0.4021000 1.0000000
1 5 5 1 1
0.8207000 1.0000000
################################################################################################
# Cadmium
################################################################################################
Cd ccGRB-D-q12
2
2 0 2 6 2 1 2
5.46074130349 -0.0108774429 -0.0019569003 -0.0035001866 0.0110407972 -0.0055664403
2.26477909873 0.0903976322 -0.0329523588 0.0217968110 0.4077755196 -0.0583792570
0.939290854659 -0.3273595153 0.1783980424 -0.1030958482 0.4469523903 -0.2094968672
0.389559984081 -0.0400586255 0.7474149108 0.0938157619 0.2550972647 -0.2508418088
0.161565483624 0.4732192098 -3.1083665955 0.0723812082 0.0864408535 0.8449037746
0.670074098098E-01 0.6922489035 2.3137646877 0.9166547749 0.0044150310 0.3556724157
3 3 3 1 1
1.5393000 1.0000000
Cd ccGRB-T-q12
4
2 0 2 7 3 2 3
5.45527601763 -0.0109724673 -0.0011410182 -0.1517581291 -0.0036310856 -0.0076364330 0.0109834402 -0.0056574201 0.0212384708
2.26714855614 0.0907123383 -0.0366551953 0.8640348649 0.0224076100 0.0284788091 0.4067450221 -0.0576785356 0.0291859165
0.942200277124 -0.3259158528 0.1866109255 -3.1355420626 -0.1044807473 -0.0243623377 0.4462642941 -0.2092211753 0.5615542948
0.391567354424 -0.0434165491 0.7224539027 5.7939182845 0.0966324885 0.4151432108 0.2557324124 -0.2494411375 -0.4841057774
0.162730787469 0.4678829365 -3.0204528543 -4.3531524333 0.0609794720 -2.0816341596 0.0872904153 0.8263330457 -0.9792974304
0.676290014764E-01 0.6963265955 2.1664979849 0.9606015486 0.9296839674 1.5265850628 0.0047663122 0.3802113523 1.2397591290
0.281058176625E-01 0.0029620507 0.0910147636 0.4453198509 -0.0060974831 0.0230123656 -0.0000653406 -0.0113843565 -0.0348998841
3 3 3 1 1
2.9086000 1.0000000
3 3 3 1 1
0.8508000 1.0000000
4 4 4 1 1
1.8019000 1.0000000
Cd ccGRB-Q-q12
6
2 0 2 8 4 3 4
5.16569327284 -0.0114168703 0.0234056491 0.0035203821 0.4581696442 -0.0006176636 -0.0128202325 -0.0150716187 -0.0064804159 0.0037146375 -0.0012577993 0.0582840144
2.43945886246 0.0779553226 -0.1389806982 0.0185194735 -2.4355575524 -0.0008513008 0.0645192658 0.0623258432 -0.3379712645 0.0531129027 -0.0958041166 -0.1426078676
1.15201565933 -0.1504709925 0.3336635506 0.1252107700 7.4422899684 0.0064036632 -0.2003815687 -0.1508929164 -0.3996351799 0.1107588302 -0.1645227094 0.8803422148
0.544030522414 -0.3345202539 0.0493776846 -2.5456662604 -13.1236472040 0.1392330454 0.2428817438 1.0417823376 -0.2809909120 0.3346302773 -0.5739149545 -0.6025875676
0.256914224143 0.3651436443 0.2019552018 7.3904942472 12.6946791943 -0.3060953988 -0.4936208151 -3.8357346650 -0.1485814021 -0.2483122973 1.5831590388 -1.4174912720
0.121325763624 0.3668389532 -2.8858202620 -7.6104918561 -7.4809005556 0.0702326533 2.4007983278 4.0939955174 -0.0344800336 -0.7328602379 -0.3318225647 2.6426508565
0.572951574331E-01 0.5884270714 2.6136235490 2.9721461866 2.3843620633 -0.9634288103 -1.9944406181 -1.6588417080 -0.0039509025 -0.2094744789 -0.8025873551 -1.8213328752
0.270571968163E-01 -0.0182944270 -0.0511631820 0.0182290947 -0.1528517642 0.0435280675 0.0779078893 0.0107753896 0.0002856362 0.0137319944 0.0523643394 0.1260247559
3 3 3 2 2
4.7663000 1.0000000 0.00000000
1.6224000 0.00000000 1.0000000
3 3 3 1 1
0.5523000 1.0000000
4 4 4 1 1
2.8616000 1.0000000
4 4 4 1 1
1.0371000 1.0000000
5 5 5 1 1
1.9783000 1.0000000
Cd aug-cc-D
4
1 0 0 1 1
0.0167000 1.0000000
1 1 1 1 1
0.0153000 1.0000000
1 2 2 1 1
0.0782000 1.0000000
1 3 3 1 1
0.5177000 1.0000000
Cd aug-cc-T
5
1 0 0 1 1
0.0156000 1.0000000
1 1 1 1 1
0.0134000 1.0000000
1 2 2 1 1
0.0617000 1.0000000
1 3 3 1 1
0.3389000 1.0000000
1 4 4 1 1
0.8344000 1.0000000
Cd aug-cc-Q
6
1 0 0 1 1
0.0146000 1.0000000
1 1 1 1 1
0.0121000 1.0000000
1 2 2 1 1
0.0445000 1.0000000
1 3 3 1 1
0.2072000 1.0000000
1 4 4 1 1
0.4694000 1.0000000
1 5 5 1 1
0.9571000 1.0000000
####################################################################################################
# Indium
####################################################################################################
In ccGRB-D-q13
1
2 0 2 6 2 2 2
6.06702848618 -0.0060475120 0.0003942999 -0.0023092053 -0.0031688168 -0.0147425429 0.0050927990
2.41664222362 0.0835251064 -0.0443617811 0.0181897576 0.0075567070 -0.4418844166 0.0106516003
0.962606266027 -0.4145645133 0.2763662012 -0.1082033788 0.0387976323 -0.4746926904 0.0328776987
0.383429046443 0.0589277057 0.3460500007 0.1043350347 0.1787042013 -0.2180335361 0.5337787617
0.152728938970 0.7448553984 -2.5248850288 0.3342557737 -1.7555264790 -0.0431045991 -1.0888996109
0.608355809640E-01 0.3965758961 2.1681937167 0.6842952724 1.5293173530 0.0011249198 -0.2285132309
In ccGRB-T-q13
2
2 0 2 7 3 3 3
5.76470583383 -0.0106086682 0.0060581337 0.0203572376 -0.0015003715 0.0065285050 0.0064576819 -0.0099978717 -0.0021715078 0.0046738309
2.60381523742 0.0951157964 -0.0615132408 -0.0636734248 0.0127258576 -0.0361087140 -0.0245615843 -0.3697270890 0.0417387894 0.0842856414
1.17609709603 -0.2732563929 0.1755816546 0.2493469922 -0.0502016710 0.1232229862 0.0647220452 -0.4354775012 -0.0979340229 0.1864586516
0.531222169459 -0.2534757589 0.4110502762 -2.2959042418 -0.0725777521 -0.0812516779 -0.7578278291 -0.2676826057 0.5290447172 0.7215921374
0.239943618836 0.5001425851 -0.8478714827 6.4887883131 0.3073523781 -0.0135684917 3.2534310546 -0.0994937850 -0.2729209508 -2.4149493866
0.108378270957 0.5818614590 -1.3882137486 -7.0013987818 0.2804461837 -1.6187359176 -3.6987494740 -0.0078460909 -0.8894332970 1.7466253099
0.489525400704E-01 0.2256131225 1.9779599284 2.9426822373 0.5769230642 1.6918909782 1.5670787825 -0.0012299049 -0.0477328659 -0.3189136607
3 3 3 1 1
0.2549000 1.0000000
In ccGRB-Q-q13
3
2 0 2 8 4 4 4
5.79002878864 -0.0103529991 0.0050819356 0.0112691047 0.3920937415 0.0015689993 -0.0059129014 -0.0038171194 -0.1645840406 -0.0103505078 -0.0019324066 -0.0019782771 0.0184109171
2.58802728860 0.0951305254 -0.0574420864 -0.0174177074 -2.0012560768 -0.0132105816 0.0333608033 0.0117081559 0.7786359365 -0.3756653672 0.0406316768 -0.0917107728 -0.0413808076
1.15679653609 -0.2866176691 0.1731681364 0.0901868723 5.9256306097 0.0545445673 -0.1181581361 -0.0189922959 -2.4239191138 -0.4394892617 -0.0959238637 -0.2629295229 -0.0207979662
0.517064959788 -0.2344758011 0.4370228419 -1.9005861692 -9.9611491142 0.0628757449 0.0711792329 0.6258234953 5.0834462682 -0.2645362409 0.5525107994 -0.3576412454 0.7379698426
0.231117715431 0.5306050924 -1.0251342706 5.9474634853 8.8744398395 -0.3168739081 0.0795027429 -3.0563335258 -5.1071797309 -0.0941669108 -0.3569448982 1.6972819559 -2.0709638917
0.103305005251 0.5737030052 -1.1089025928 -6.6621408850 -4.4324383280 -0.2985273016 1.5138308868 3.5762933308 3.1502685130 -0.0059654206 -0.8498748840 -0.8505090750 2.8037635574
0.461752751843E-01 0.2012981980 1.8711605276 2.8702528997 0.6650669758 -0.5571089595 -1.6776068425 -1.5501274349 -1.1757712676 -0.0013576300 -0.0273079224 -0.3518155704 -2.0338371082
0.206394262616E-01 -0.0041767219 -0.0161069851 0.0108132498 0.4404697915 0.0118146055 0.0224798633 0.0034761003 0.1428944318 0.0000946638 -0.0016014747 0.0158721660 0.1142874909
3 3 3 2 2
0.3921000 1.0000000 0.00000000
0.1560000 0.00000000 1.0000000
4 4 4 1 1
0.3419000 1.0000000
In aug-cc-D
3
1 0 0 1 1
0.0203000 1.0000000
1 1 1 1 1
0.0141000 1.0000000
1 2 2 1 1
0.0472000 1.0000000
In aug-cc-T
4
1 0 0 1 1
0.0180000 1.0000000
1 1 1 1 1
0.0124000 1.0000000
1 2 2 1 1
0.0302000 1.0000000
1 3 3 1 1
0.0895000 1.0000000
In aug-cc-Q
5
1 0 0 1 1
0.0162000 1.0000000
1 1 1 1 1
0.0090000 1.0000000
1 2 2 1 1
0.0244000 1.0000000
1 3 3 1 1
0.0581000 1.0000000
1 4 4 1 1
0.1419000 1.0000000
####################################################################################################
# Tin
####################################################################################################
Sn ccGRB-D-q4
2
1 0 1 4 2 2
2.68979173255 0.0496172093 -0.1386588485 -0.0051409228 -0.0338882032
0.883351281338 -0.5022181982 1.1057371045 -0.1161661919 0.4248046918
0.290100336320 0.5927857250 -2.6974838466 0.3298729696 -1.7123217791
0.952715039995E-01 0.7180347133 1.8063829179 0.7882671827 1.2430768029
2 2 2 1 1
0.839143864954E-01 1.0000000000
Sn ccGRB-T-q4
3
1 0 1 5 3 3
2.70407446846 -0.0468776885 0.1205713131 0.8233528962 0.0056607099 0.0274832105 0.5180722927
0.870370145642 0.5041118008 -1.0167676961 -1.8790480618 0.1159219900 -0.3900803340 -1.7791402033
0.280149159818 -0.6418862895 2.5528938832 0.4830596443 -0.3593744014 1.6575390799 1.0422501344
0.901726146513E-01 -0.6829032136 -1.7208069777 1.0042180284 -0.7732454344 -1.2328799147 -0.1227278118
0.290241828258E-01 0.0091139880 -0.0420808055 -1.0769746252 0.0129141908 0.0016111673 -0.2867643694
2 2 2 2 2
0.829423266912E-01 1.0000000000 0.0000000000
0.433257985491E-01 0.0000000000 1.0000000000
3 3 3 1 1
0.2822000 1.0000000
Sn ccGRB-Q-q4
4
1 0 1 6 4 4
2.13154603572 0.0872375196 -0.0186436514 0.6455088092 0.5856164687 -0.0034798534 -0.0285093860 -0.2491544018 -1.0276905425
0.949250227725 -0.5302697675 0.2297240928 -3.5275002474 -0.5720691438 0.1456056575 -0.0229983166 1.4921271797 2.8857133463
0.422733536944 0.2080387075 0.6713036606 7.2878589685 -2.3798940562 -0.1850181730 -0.2760386826 -3.9244942767 -2.0228770151
0.188257677520 0.5952093016 -3.3120022975 -6.2153169820 5.7498428842 -0.2769807432 2.1130435236 3.7106881729 -0.0053647251
0.838375715384E-01 0.5099420497 2.6770995983 1.9833926805 -6.4414551369 -0.7142594705 -1.8916332323 -1.4501734037 1.3726671062
0.373357330976E-01 -0.0165086332 -0.0537679557 0.1967363493 3.2688060731 0.0334075877 0.0759804033 0.0043093099 -1.1395195985
2 2 2 3 3
0.294797885521 1.0000000000 0.0000000000 0.0000000000
0.791441264885E-01 0.0000000000 1.0000000000 0.0000000000
0.212477533431E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2
0.4315000 1.0000000 0.00000000
0.1772000 0.00000000 1.0000000
4 4 4 1 1
0.3774000 1.0000000
Sn aug-cc-D
3
1 0 0 1 1
0.0275000 1.0000000
1 1 1 1 1
0.0209000 1.0000000
1 2 2 1 1
0.0649000 1.0000000
Sn aug-cc-T
4
1 0 0 1 1
0.0251000 1.0000000
1 1 1 1 1
0.0202000 1.0000000
1 2 2 1 1
0.0425000 1.0000000
1 3 3 1 1
0.1093000 1.0000000
Sn aug-cc-Q
5
1 0 0 1 1
0.0218000 1.0000000
1 1 1 1 1
0.0145000 1.0000000
1 2 2 1 1
0.0336000 1.0000000
1 3 3 1 1
0.0730000 1.0000000
1 4 4 1 1
0.1720000 1.0000000
####################################################################################################
# Antimony
####################################################################################################
Sb ccGRB-D-q5
2
1 0 1 4 2 2
2.87070832893 0.0446936687 -0.1124589550 -0.0055800162 -0.0252899268
0.937942234853 -0.5317095187 1.0020736984 -0.1288717792 0.3715996193
0.306452462291 0.7390254252 -2.5942630692 0.4472121935 -1.6457814275
0.100126754244 0.6074130879 1.8253909079 0.6951465781 1.2840390735
2 2 2 1 1
0.870989455000E-01 1.0000000000
Sb ccGRB-T-q5
3
1 0 1 5 3 3
2.90498768739 -0.0423937457 0.0976566636 0.7694567155 0.0059091890 0.0204839681 0.4909564797
0.931105358548 0.5290668681 -0.9218323716 -1.7930257589 0.1277164193 -0.3422284629 -1.7416728678
0.298437474445 -0.7722197234 2.4477072703 0.4207694828 -0.4713737443 1.5910252186 1.0233633538
0.956550462686E-01 -0.5812325060 -1.7180709100 1.0723713603 -0.6799950566 -1.2635026422 -0.0838156787
0.306593127880E-01 0.0078640539 -0.0568794210 -1.1255435835 0.0084619582 -0.0073426376 -0.3311609873
2 2 2 2 2
0.868271746561E-01 1.0000000000 0.0000000000
0.369435572833E-01 0.0000000000 1.0000000000
3 3 3 1 1
0.3244000 1.0000000
Sb ccGRB-Q-q5
4
1 0 1 6 4 4
2.31978856586 -0.0796937656 0.0341957371 -0.5250156797 -1.7340420468 -0.0029585704 -0.0197553844 -0.1982343730 -1.0493305809
1.01714395253 0.5485824544 -0.3614958972 3.0891364721 3.8757406485 0.1561976602 -0.0652003707 1.2783131288 3.1495835920
0.445981084394 -0.2615728356 -0.2071823933 -6.7421606658 -1.9002940046 -0.2238200035 -0.0797324237 -3.6256987532 -2.5447943710
0.195546684560 -0.7136267259 2.7320695530 5.9970451891 -1.5878335283 -0.4045607302 1.8139453515 3.5603136279 0.6982690364
0.857401965697E-01 -0.3569275288 -2.4719901403 -2.0082238319 3.3007235965 -0.5593160259 -1.8093520293 -1.4209626876 0.6634627376
0.375939961568E-01 0.0103890417 0.0459390826 -0.1915252618 -1.9583052002 0.0232968185 0.0627314963 -0.0101421133 -0.7440284994
2 2 2 3 3
0.291908976889 1.0000000000 0.0000000000 0.0000000000
0.804159381970E-01 0.0000000000 1.0000000000 0.0000000000
0.221532177085E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2
0.4849000 1.0000000 0.00000000
0.2049000 0.00000000 1.0000000
4 4 4 1 1
0.4234000 1.0000000
Sb aug-cc-D
3
1 0 0 1 1
0.0327000 1.0000000
1 1 1 1 1
0.0271000 1.0000000
1 2 2 1 1
0.0802000 1.0000000
Sb aug-cc-T
4
1 0 0 1 1
0.0304000 1.0000000
1 1 1 1 1
0.0271000 1.0000000
1 2 2 1 1
0.0520000 1.0000000
1 3 3 1 1
0.1223000 1.0000000
Sb aug-cc-Q
5
1 0 0 1 1
0.0260000 1.0000000
1 1 1 1 1
0.0189000 1.0000000
1 2 2 1 1
0.0400000 1.0000000
1 3 3 1 1
0.0830000 1.0000000
1 4 4 1 1
0.1840000 1.0000000
####################################################################################################
# Tellurium
####################################################################################################
Te ccGRB-D-q6
2
1 0 1 4 2 2
3.14011399636 0.0348225586 -0.0908434897 -0.0072455654 -0.0185695947
1.01941346851 -0.5422906585 0.9285480523 -0.1427659630 0.3427948589
0.330944615700 0.8216809345 -2.5131724530 0.5350378964 -1.5957945370
0.107438583111 0.5404866163 1.8258726227 0.6234152259 1.3094166039
2 2 2 1 1
0.899079371126E-01 1.0000000000
Te ccGRB-T-q6
3
1 0 1 5 3 3
2.48272507274 0.0676901655 -0.0254125430 0.5394310146 0.0020173113 0.0220542882 0.2040926551
1.10575599435 -0.5531310519 0.3748635284 -3.2638552554 -0.1759277834 0.0719312920 -1.3375587261
0.492481560877 0.2664929692 0.1461000773 7.2652285942 0.2566230415 0.0516511466 3.7860209298
0.219341418036 0.7550978215 -2.6820165396 -6.6997353511 0.4409631412 -1.7625743093 -3.7520839791
0.976902720592E-01 0.3106620859 2.4272829517 2.5229650170 0.4871532824 1.7593738657 1.5026359345
2 2 2 2 2
0.898368966237E-01 1.0000000000 0.0000000000
0.318769978738E-01 0.0000000000 1.0000000000
3 3 3 1 1
0.3494000 1.0000000
Te ccGRB-Q-q6
4
1 0 1 6 4 4
2.53567457239 -0.0634737905 0.0407800032 -0.4244263516 -1.1364092074 -0.0006474276 -0.0144370063 -0.1597156296 -1.0192193879
1.09499343409 0.5551448267 -0.4671518628 2.7169439062 2.5575948870 0.1726699837 -0.1059837300 1.1273608301 3.1266921119
0.472856664556 -0.3188888632 0.1930860117 -6.2445643159 -0.4862837755 -0.2784905422 0.0939676473 -3.3897642520 -2.6020579123
0.204196133286 -0.7752721589 2.2120967533 5.7702862978 -2.7817641877 -0.4806557435 1.5378421211 3.4339466322 0.8782135366
0.881790698417E-01 -0.2501678298 -2.2731288292 -2.0116820260 4.1904015858 -0.4410515265 -1.7180686473 -1.3965973562 0.4342801176
0.380788227133E-01 0.0059294273 0.0404226017 -0.1977212620 -2.3699145428 0.0159342844 0.0490105776 -0.0266127175 -0.6090279521
2 2 2 3 3
0.291368867395 1.0000000000 0.0000000000 0.0000000000
0.814416987979E-01 0.0000000000 1.0000000000 0.0000000000
0.227641009226E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2
0.5184000 1.000000E+00 0.000000E+00
0.2135000 0.000000E+00 1.000000E+00
4 4 4 1 1
0.4294000 1.0000000
Te aug-cc-D
3
1 0 0 1 1
0.0369000 1.0000000
1 1 1 1 1
0.0299000 1.0000000
1 2 2 1 1
0.0988000 1.0000000
Te aug-cc-T
4
1 0 0 1 1
0.0354000 1.0000000
1 1 1 1 1
0.0306000 1.0000000
1 2 2 1 1
0.0643000 1.0000000
1 3 3 1 1
0.1413000 1.0000000
Te aug-cc-Q
5
1 0 0 1 1
0.0296000 1.0000000
1 1 1 1 1
0.0226000 1.0000000
1 2 2 1 1
0.0531000 1.0000000
1 3 3 1 1
0.0931000 1.0000000
1 4 4 1 1
0.2029000 1.0000000
####################################################################################################
# Iodine
####################################################################################################
I ccGRB-D-q7
2
1 0 1 4 2 2
3.43509983616 0.0476995951 -0.0965921006 -0.0082271874 -0.0165717615
1.12017950987 -0.5729638587 0.9297949039 -0.1521035711 0.3301463466
0.365288403299 0.8669919299 -2.5174475926 0.5842708425 -1.5783083670
0.119119852139 0.5127173383 1.8417683644 0.5818539249 1.3312245074
2 2 2 1 1
0.934650271385E-01 1.0000000000
I ccGRB-T-q7
3
1 0 1 5 3 3
2.73776818452 0.0841161803 -0.0504886245 0.4680459129 -0.0001855475 0.0161001098 0.1663674630
1.19714877583 -0.6026574703 0.4986720463 -2.9204431640 -0.1858943828 0.1055394831 -1.1551211684
0.523479379871 0.3486320230 -0.2408217532 6.7289956544 0.3032375316 -0.1133244556 3.4973133790
0.228902761865 0.7862161203 -2.1825269440 -6.3912432967 0.5017528736 -1.4946361277 -3.5888518366
0.100092718843 0.2303379096 2.2331416463 2.4926576927 0.3918395465 1.6740497550 1.4863244484
2 2 2 2 2
0.292664814123 1.0000000000 0.0000000000
0.827124414709E-01 0.0000000000 1.0000000000
3 3 3 1 1
4.064000E-01 1.0000000
I ccGRB-Q-q7
4
1 0 1 6 4 4
2.78734836178 -0.0797642601 0.0607281406 -0.3711625992 -1.1621719192 0.0013024805 -0.0106123235 -0.1315396961 -0.9327705124
1.18647889267 0.6036170557 -0.5659326647 2.4542895584 2.6585436452 0.1835179420 -0.1299660800 0.9862399509 2.9902460846
0.505043496559 -0.4007168341 0.5106980244 -5.8295918419 -0.7257325720 -0.3284178769 0.2298683247 -3.1618606059 -2.5176054936
0.214979748052 -0.7886048724 1.7935114220 5.5254355483 -2.4042541090 -0.5250978173 1.3003818763 3.2992870842 0.8829864184
0.915095281645E-01 -0.1842195701 -2.1018015738 -1.9634107238 3.8458959071 -0.3534411305 -1.6268358704 -1.3612300646 0.3877542587
0.389524772484E-01 0.0031911275 0.0355398052 -0.2248530248 -2.2293673334 0.0105283715 0.0345763608 -0.0495931884 -0.5799744409
2 2 2 3 3
0.778246189394 1.0000000000 0.0000000000 0.0000000000
0.251537937907 0.0000000000 1.0000000000 0.0000000000
0.812998959313E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2
5.865000E-01 1.000000E+00 0.000000E+00
2.494000E-01 0.000000E+00 1.000000E+00
4 4 4 1 1
4.730000E-01 1.0000000
I aug-cc-D
3
1 0 0 1 1
4.200000E-02 1.0000000
1 1 1 1 1
3.380000E-02 1.0000000
1 2 2 1 1
1.191000E-01 1.0000000
I aug-cc-T
4
1 0 0 1 1
4.120000E-02 1.0000000
1 1 1 1 1
3.590000E-02 1.0000000
1 2 2 1 1
7.820000E-02 1.0000000
1 3 3 1 1
1.848000E-01 1.0000000
I aug-cc-Q
5
1 0 0 1 1
3.310000E-02 1.0000000
1 1 1 1 1
2.570000E-02 1.0000000
1 2 2 1 1
6.400000E-02 1.0000000
1 3 3 1 1
1.270000E-01 1.0000000
1 4 4 1 1
2.338000E-01 1.0000000
################################################################################################
# Xenon
################################################################################################
Xe ccGRB-D-q8
2
1 0 1 4 2 2
1.21562094843 -0.4927137242 0.8883763019 0.1769817819 -0.3687348324
0.429758215775 0.6950434297 -2.6526765339 -0.5528433692 1.7333587346
0.151932330769 0.6567514998 1.8032104004 -0.6245785696 -1.4123384390
0.537126046356E-01 -0.0149129132 0.0974621084 0.0132320233 -0.0056285343
2 2 2 1 1
0.134845957366 1.0000000000
Xe ccGRB-T-q8
3
1 0 1 5 3 3
3.59250114307 -0.0548686737 -0.0938745034 -0.7853265417 0.0058204130 0.0339200011 0.5168592487
1.25535690413 0.5811884472 -0.5512116812 2.0738631482 0.1657937490 -0.4222148153 -1.8615799511
0.438669576982 -0.7435576473 2.5866600002 -1.0560771297 -0.5282059692 1.7539787236 1.1261038208
0.153287879436 -0.6418808052 -2.1561269363 -0.8373692812 -0.6429373286 -1.3979437723 -0.0136045740
0.535646309091E-01 0.0122680880 0.2789226089 1.2841647122 0.0129369917 -0.0092250642 -0.4357280054
2 2 2 2 2
0.127777701612 1.0000000000 0.0000000000
0.909681963293E-01 0.0000000000 1.0000000000
3 3 3 1 1
0.4779000 1.0000000
Xe ccGRB-Q-q8
4
1 0 1 6 4 4
2.52668684506 0.0963541054 0.0124972103 0.7063474586 1.6903302738 -0.0028524465 0.0507548201 0.2795725361 1.3730447722
1.22792454000 -0.6957888529 0.2728123525 -4.2297568067 -3.9361597414 -0.2203215500 0.0019572695 -1.7537013176 -4.3759010180
0.596749327637 0.4168474662 0.5959166201 9.3176852523 1.0842635726 0.3472427009 0.2339925826 4.8876337574 4.1486339898
0.290009482207 0.6026622366 -3.6405622222 -8.3946965771 4.1163913759 0.3375347105 -2.2375804237 -5.0171652750 -1.5278683763
0.140939412706 0.4392033714 3.0363161298 2.7393338112 -6.0040840331 0.5598721294 2.1855165052 2.0407247373 -0.6128201549
0.684940295842E-01 -0.0179288998 -0.0739599756 0.2673243606 3.0336446420 -0.0333628329 -0.1103144205 -0.0115004602 0.8074987433
2 2 2 3 3
0.516540528441 1.0000000000 0.0000000000 0.0000000000
0.130400487333 0.0000000000 1.0000000000 0.0000000000
0.329195603449E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2
0.6619000 1.0000000 0.00000000
0.2979000 0.00000000 1.0000000
4 4 4 1 1
0.5278000 1.0000000
Xe aug-cc-D
3
1 0 0 1 1
0.0473000 1.0000000
1 1 1 1 1
0.0379000 1.0000000
1 2 2 1 1
0.1404000 1.0000000
Xe aug-cc-T
4
1 0 0 1 1
0.0476000 1.0000000
1 1 1 1 1
0.0420000 1.0000000
1 2 2 1 1
0.0917000 1.0000000
1 3 3 1 1
0.2287000 1.0000000
Xe aug-cc-Q
5
1 0 0 1 1
0.0368000 1.0000000
1 1 1 1 1
0.0288000 1.0000000
1 2 2 1 1
0.0639000 1.0000000
1 3 3 1 1
0.1591000 1.0000000
1 4 4 1 1
0.2659000 1.0000000
##################################################################################################
# Cesium
##################################################################################################
Cs ccGRB-D-q9
2
1 0 1 6 3 2
3.95638623536 -0.0699914436 -0.0218984560 0.1400118977 0.0137706846 0.0519678864
1.32350489845 0.6671294532 0.2447461568 -1.1548940666 -0.2001100205 -0.4268306934
0.442743734312 -0.9738485388 -0.3715466357 3.2106727335 0.7142688765 1.7373583127
0.148108265033 -0.4872605127 -0.8735301063 -3.3898027895 0.4685551748 -1.6551122082
0.495457224375E-01 0.0402677232 1.5905027769 1.4136982480 0.0113912711 0.2409750572
0.165742175921E-01 -0.0022720776 -0.0327685870 0.0084315426 -0.0002424848 0.0082984120
2 2 2 1 1
0.105292485963 1.0000000000
Cs ccGRB-T-q9
3
1 0 1 7 4 3
3.13827399141 -0.1167213591 -0.0530692069 0.0348416195 0.5078919192 0.0294041834 0.0060861461 0.0835291492
1.36547369380 0.7540860655 0.3513884751 -0.3058567588 -2.9735711153 -0.2556789676 0.0201520311 -0.4782335425
0.594122251136 -0.5548645584 -0.4297006603 -0.4276374418 6.6739786996 0.4391001715 0.0680008387 0.9343473999
0.258504613380 -0.7991749566 -0.0180800950 3.9010562824 -6.6535888012 0.5699890077 -0.8523776620 0.7383763773
0.112476237021 -0.1041989096 -1.1560716900 -5.7085716594 2.8307656388 0.2116568888 0.3302931313 -2.6052734344
0.489387935059E-01 -0.0070701650 1.9347435636 2.8287820787 0.6818444965 0.0153156471 1.0110649648 1.7561757365
0.212934356023E-01 0.0006300105 -0.0830318570 -0.1446686577 -1.1098871506 -0.0009761252 -0.0683948903 -0.0951219001
2 2 2 2 2
0.262520036136 1.0000000000 0.0000000000
0.767794709560E-01 0.0000000000 1.0000000000
3 3 3 1 1
0.105292485963 1.0000000000
Cs ccGRB-Q-q9
4
1 0 1 8 5 4
3.16709967521 -0.1140254941 -0.0505607899 0.0167757587 -0.4517736719 0.0369490053 0.0284990428 0.0054727966 0.0884631015 0.1750464824
1.36247362544 0.7509752360 0.3415235147 -0.2032408996 2.6891530884 -1.2994334123 -0.2535217603 0.0233012296 -0.5092952865 -1.1591866949
0.586130709608 -0.5754387627 -0.4201909636 -0.5941830594 -6.0079652988 4.6623435011 0.4517319914 0.0541597929 1.0610923355 3.7012538094
0.252151089261 -0.7943530277 -0.0530819714 3.9567753917 5.6882356828 -7.4710326613 0.5723484773 -0.8571251134 0.5090520130 -4.9529825210
0.108474391076 -0.0870030091 -1.0812806753 -5.6960462462 -1.8046731076 8.6412367064 0.1978262833 0.3960688145 -2.4373228388 4.0957997241
0.466652496081E-01 -0.0086428399 1.9419814443 2.8585818197 -1.5903416755 -7.9327702347 0.0130647379 0.9925858109 1.7696427638 -2.2644792254
0.200752039203E-01 0.0013085119 -0.1430305878 -0.1767895755 1.7994628795 4.5112703679 -0.0014134964 -0.1131125724 -0.1661847902 0.6227848458
0.863627251169E-02 -0.0001823567 0.0147096958 0.0160463283 -0.2938012632 -0.7252243770 0.0002003602 0.0164726119 0.0222580408 -0.1115216498
2 2 2 3 3
0.518451948877 1.0000000000 0.0000000000 0.0000000000
0.184479928956 0.0000000000 1.0000000000 0.0000000000
0.656431984902E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2
0.262520036136 1.0000000000 0.0000000000
0.767794709560E-01 0.0000000000 1.0000000000
4 4 4 1 1
0.105292485963 1.0000000000
Cs aug-cc-D-q9
3
1 0 0 1 1
5.580000E-03 1.000000E+00
1 1 1 1 1
4.460000E-03 1.000000E+00
1 2 2 1 1
6.370000E-03 1.000000E+00
Cs aug-cc-T-q9
4
1 0 0 1 1
5.860000E-03 1.000000E+00
1 1 1 1 1
4.090000E-03 1.000000E+00
1 2 2 1 1
4.580000E-03 1.000000E+00
1 3 3 1 1
2.868000E-02 1.000000E+00
Cs aug-cc-Q-q9
5
1 0 0 1 1
5.270000E-03 1.000000E+00
1 1 1 1 1
3.640000E-03 1.000000E+00
1 2 2 1 1
5.580000E-03 1.000000E+00
1 3 3 1 1
2.267000E-02 1.000000E+00
1 4 4 1 1
2.669000E-02 1.000000E+00
##################################################################################################
# Barium
##################################################################################################
Ba ccGRB-D-q10
2
1 0 1 6 3 2
3.39985518475 -0.1247738600 0.0556015813 -0.0135821758 -0.0359692044 -0.0073940184
1.49665780309 0.7981449035 -0.3810070293 0.2148304330 0.3069991911 -0.0382987390
0.658847056069 -0.5678802343 0.4273326764 0.6118741542 -0.4966206969 -0.0537595096
0.290032526070 -0.8465677510 0.2250727737 -4.0813819325 -0.5792198986 1.0758931462
0.127675862560 -0.0603393866 0.8072882775 5.7938289219 -0.1736340990 -0.8222912530
0.562044750677E-01 -0.0119848856 -1.6859352015 -2.7413852469 -0.0076156354 -0.6620847253
2 2 2 1 1
0.112924581503 1.0000000000
Ba ccGRB-T-q10
3
1 0 1 7 4 3
3.46355534158 -0.1191057293 -0.0506129865 0.0203829678 -0.5350388170 0.0336501344 0.0049014574 0.0250946190
1.48912784913 0.7933796109 0.3633328957 -0.2582286043 3.1399572560 -0.3016583771 0.0508917770 -0.2227399398
0.640238579256 -0.6187799516 -0.4173484558 -0.3736092739 -7.1697613672 0.5264209514 0.0000640910 0.4401248294
0.275265443868 -0.8265124792 -0.2949374737 3.5759782193 7.5508884739 0.5772931274 -1.0352051341 1.0230309820
0.118348170577 -0.0271736554 -0.6194027754 -5.4276118687 -4.0561020843 0.1452386101 0.9304630402 -2.7689100501
0.508828470516E-01 -0.0168380489 1.6358597198 2.7447920940 0.5345217054 0.0050995627 0.5905481388 2.0168388630
0.218766721231E-01 0.0016836833 -0.0607985932 -0.0656211384 0.4952864001 -0.0002941957 -0.0363651995 -0.1021562366
2 2 2 2 2
0.280703757633 1.0000000000 0.0000000000
0.821097387714E-01 0.0000000000 1.0000000000
3 3 3 1 1
0.112924581503 1.0000000000
Ba ccGRB-Q-q10
1
1 0 1 8 5 4
3.17456888422 -0.1601818473 -0.0574690854 0.1412662764 0.2653231683 -0.0513588981 0.0542313250 -0.0191500950 0.0872602669 -0.2521913819
1.59782211332 0.7555059438 0.2923369042 -0.7460849168 -1.3798019985 0.2573871846 -0.3230775028 0.1391380979 -0.4593867882 1.0004559434
0.804214871037 -0.1447395026 -0.0026125145 1.0371426127 5.7089887278 -1.7932768970 0.2822599797 -0.1439505302 0.8316662650 -0.9100144313
0.404776948200 -0.9193812699 -0.7417655331 -1.4089295864 -13.7559981602 6.4517990159 0.5464571460 -0.1725322953 -0.4710494284 -2.7567808817
0.203732091627 -0.2919199832 0.3021535154 5.2792603585 17.2689357096 -12.6604176057 0.3461880437 -0.9240960667 1.7364720537 6.3000795583
0.102542314584 -0.0611301417 -1.0977035243 -8.2197279233 -11.5489571438 16.2429688294 0.0735698511 1.2535637377 -4.0186777900 -5.5476772389
0.516115364856E-01 0.0107989649 1.9780441193 4.3565676417 3.4306130812 -13.5527156390 0.0067846432 0.3936418639 2.9689329909 2.2989735871
0.259770876950E-01 -0.0012083425 -0.1114090883 -0.2136228413 0.0376722735 5.5415069355 -0.0006263016 -0.0315273540 -0.2413762577 -0.1271237357
2 2 2 3 3
0.544504570812 1.0000000000 0.0000000000 0.0000000000
0.193849255495 0.0000000000 1.0000000000 0.0000000000
0.690123386843E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2
0.280703757633 1.0000000000 0.0000000000
0.821097387714E-01 0.0000000000 1.0000000000
4 4 4 1 1
0.112924581503 1.0000000000
Ba aug-cc-D-q10
3
1 0 0 1 1
8.330000E-03 1.000000E+00
1 1 1 1 1
9.220000E-03 1.000000E+00
1 2 2 1 1
1.240000E-02 1.000000E+00
Ba aug-cc-T-q10
4
1 0 0 1 1
7.560000E-03 1.000000E+00
1 1 1 1 1
7.160000E-03 1.000000E+00
1 2 2 1 1
1.064000E-02 1.000000E+00
1 3 3 1 1
3.126000E-02 1.000000E+00
Ba aug-cc-Q-q10
5
1 0 0 1 1
6.510000E-03 1.000000E+00
1 1 1 1 1
5.840000E-03 1.000000E+00
1 2 2 1 1
9.850000E-03 1.000000E+00
1 3 3 1 1
3.031000E-02 1.000000E+00
1 4 4 1 1
5.204000E-02 1.000000E+00
################################################################################################
# Hafnium
################################################################################################
Hf ccGRB-D-q12
2
2 0 2 6 3 2 2
8.26895194539 0.1061239750 -0.0315925608 -0.0591912054 -0.0071365426 -0.0166310636 -0.0018602796 0.0024521877
3.17921036636 -0.7876164511 0.2708668438 0.5123112179 -0.1967005803 0.2272530164 0.0166401631 -0.0188503496
1.22232885380 0.8440968147 -0.3356755040 -0.7428818041 0.5692833914 -0.7246184945 -0.1902727709 0.1771675224
0.469955635101 0.6514866169 -0.5132982020 -1.3017300960 0.5696885212 -0.1927150825 -0.4178233522 0.3031165910
0.180686480791 -0.0123313452 0.1561070954 3.3624832687 0.0545545497 0.9799752077 -0.3706071914 0.4255902806
0.694695454255E-01 0.0101223965 1.0751130088 -2.0155117248 0.0068372014 0.1787243715 -0.2973474137 -1.1218264186
3 3 3 1 1
0.2700000 1.0000000
Hf ccGRB-T-q12
4
2 0 2 7 4 3 3
8.29295213028 -0.1054398564 -0.0313048625 0.0202607482 -0.2334229496 0.0071723663 0.0167568637 -0.0149656363 0.0018297794 -0.0024386469 -0.0034790766
3.17853102867 0.7858395491 0.2698522065 -0.2484300068 1.5994913025 0.1963250948 -0.2284544286 0.2099326614 -0.0164818743 0.0187528348 0.0028982541
1.21827056776 -0.8473799868 -0.3363292045 0.0953387963 -3.9280382304 -0.5727611178 0.7345881989 -0.8689363987 0.1915677217 -0.1780434029 0.1702430987
0.466939967833 -0.6504550725 -0.5180610072 1.9590181433 3.8335094365 -0.5683946941 0.1750901888 0.4058570179 0.4204803492 -0.3021230543 1.0577097894
0.178969220245 0.0184714637 0.1806989359 -3.6414755064 -1.1921248263 -0.0514667962 -0.9776064574 1.1098916488 0.3681820500 -0.4249255381 -1.8037139271
0.685955026374E-01 -0.0154644162 1.0533362387 1.9322009147 -1.1386588792 -0.0080015003 -0.1714062963 -1.4882848438 0.3001896415 1.1340100362 0.9180629989
0.262913532039E-01 0.0030561629 0.0055993931 0.1431179524 1.1803006260 0.0008419410 -0.0005228658 0.0611955028 -0.0056547837 -0.0163399316 0.0074291633
3 3 3 1 1
0.5521000 1.0000000
3 3 3 1 1
0.1605000 1.0000000
4 4 4 1 1
0.3579000 1.0000000
Hf ccGRB-Q-q12
6
2 0 2 8 5 4 4
7.50174414024 0.1481648604 -0.0386732137 0.0553263888 0.0258133262 0.5777475183 0.0016314721 0.0201604174 -0.0034345530 0.0625233175 -0.0022302655 0.0016101399 -0.0090776612 -0.0209779571
3.36227070233 -0.8222762823 0.2492445657 -0.3473896168 -0.0060122647 -3.2461630773 0.2055542345 -0.2148876048 0.1431258871 -0.4182947402 0.0174211795 -0.0135299441 0.0510948311 0.0736946548
1.50696478904 0.5061726154 -0.1100399920 0.3401792411 1.3280497112 7.1242675230 -0.3400518906 0.3676178853 -0.3723005905 0.9685347470 -0.0984746218 0.0752860809 -0.2049077855 -0.1657658388
0.675419404462 0.8069312478 -0.5839892572 0.1650413085 -5.7048345917 -7.0144797606 -0.6200492587 0.7525895923 -0.7119241298 0.3460055036 -0.3208643397 0.2806786951 -0.1855820044 1.9370480785
0.302721984775 0.1760303328 -0.0686676283 1.6132004375 8.6998027131 2.9087809033 -0.2180274148 -0.6803512753 1.5326867026 -2.8830001043 -0.3324636276 0.2002133126 -0.9200163551 -3.1222773666
0.135679548826 -0.0062405601 0.2361711270 -4.3030850659 -6.2425234660 1.4201994515 -0.0268088106 -0.5985053051 -0.1252752079 3.8779217865 -0.3051485337 0.3137430358 2.2500944616 2.2915608474
0.608113744478E-01 0.0029395500 0.9642812297 2.7423566246 1.6895977318 -3.2442653272 0.0022689470 -0.0894082086 -1.1260750649 -2.1862370492 -0.2288067014 -1.1758097460 -1.3924337961 -0.8534576877
0.272555686853E-01 -0.0004607393 -0.0155246119 0.0125046920 0.2781243748 1.8820806846 -0.0002750689 0.0060336266 0.0655237369 0.1048723844 0.0106366088 0.0528298300 0.0527543911 0.0073537379
3 3 3 2 2
0.8141000 1.0000000 0.00000000
0.2964000 0.00000000 1.0000000
3 3 3 1 1
0.1079000 1.0000000
4 4 4 1 1
0.7047000 1.0000000
4 4 4 1 1
0.2226000 1.0000000
5 5 5 1 1
0.4282000 1.0000000
Hf aug-cc-D
4
1 0 0 1 1
0.0135000 1.0000000
1 1 1 1 1
0.0126000 1.0000000
1 2 2 1 1
0.0179000 1.0000000
1 3 3 1 1
0.0824000 1.0000000
Hf aug-cc-T
5
1 0 0 1 1
0.0126000 1.0000000
1 1 1 1 1
0.0099000 1.0000000
1 2 2 1 1
0.0142000 1.0000000
1 3 3 1 1
0.0505000 1.0000000
1 4 4 1 1
0.1074000 1.0000000
Hf aug-cc-Q
6
1 0 0 1 1
0.0116000 1.0000000
1 1 1 1 1
0.0088000 1.0000000
1 2 2 1 1
0.0120000 1.0000000
1 3 3 1 1
0.0369000 1.0000000
1 4 4 1 1
0.0729000 1.0000000
1 5 5 1 1
0.1348000 1.0000000
################################################################################################
# Tantalum
################################################################################################
Ta ccGRB-D-q13
2
2 0 2 6 3 2 2
7.62601971496 -0.0229846659 -0.0194436936 0.0041749288 0.0192763733 0.0095870546 -0.0004931180 0.0011287836
3.01413508789 0.6072842715 0.2326402962 -0.1811130198 0.1951052519 -0.2324674843 0.0024344919 -0.0073969399
1.19131744575 -0.8164079787 -0.3828514223 0.1244038297 -0.6513586048 0.8344072458 -0.2444651376 0.2062879852
0.470860533839 -0.6424589624 -0.4984836234 1.9868738315 -0.4994609470 0.0507854160 -0.4397843561 0.2958885763
0.186104587924 0.0525468093 0.2406007406 -3.9405164540 -0.0493928675 -0.9818695483 -0.3520609091 0.2858473866
0.735566375967E-01 -0.0204891244 1.0234004301 2.2880319817 -0.0029905786 -0.1210116976 -0.2196488452 -1.0928901373
3 3 3 1 1
0.3735000 1.0000000
Ta ccGRB-T-q13
4
2 0 2 7 4 3 3
7.54453065719 -0.0234139578 -0.0198575166 0.0050346943 -0.1671078692 -0.0192594668 -0.0099524975 0.0026436666 0.0005307466 -0.0014367107 -0.0067561790
3.01608669969 0.6082269609 0.2336547443 -0.1820403629 1.1140421574 -0.1969434121 0.2342658575 -0.2095459191 -0.0028353709 0.0090521801 0.0232488322
1.20574484927 -0.7936175376 -0.3718691410 0.1178433992 -2.9945352095 0.6387903043 -0.8153277177 1.0609496157 0.2372105531 -0.2075889118 0.2071937293
0.482022165238 -0.6666056849 -0.5028888150 1.9159897790 2.5654591693 0.5067516385 -0.1016889005 -0.7365409226 0.4349577150 -0.2849746315 0.9918241273
0.192698619383 0.0606529804 0.1987664022 -3.5833954564 0.4082164433 0.0564842348 0.9909148099 -0.9106809636 0.3484509659 -0.3313782806 -1.8860913204
0.770353742833E-01 -0.0348418001 1.0248675317 1.6957241651 -2.6270773517 0.0033250470 0.1413255591 1.4612762990 0.2351664967 1.1144586104 0.9917973060
0.307965304057E-01 0.0085431282 0.0354527954 0.3552094599 1.8481046788 -0.0004667743 0.0006133771 -0.0856906160 -0.0021193987 -0.0002859311 0.0401059143
3 3 3 1 1
0.6951000 1.0000000
3 3 3 1 1
0.2086000 1.0000000
4 4 4 1 1
0.4780000 1.0000000
Ta ccGRB-Q-q13
6
2 0 2 8 5 4 4
6.76150483065 -0.0339185014 -0.0214118916 0.0395392929 0.0460160540 0.5901242322 -0.0163718532 -0.0156078480 -0.0055421819 -0.0485616878 0.0011639842 -0.0006266647 0.0071493483 0.0246044740
3.10878038731 0.6037342580 0.2107042390 -0.3057773230 -0.0803763464 -3.2214402657 -0.2166630628 0.2492508659 -0.1784009503 0.4144318297 -0.0082012383 0.0067590498 -0.0410210556 -0.0876771556
1.42934387220 -0.4645762416 -0.1466861486 0.3960775165 1.1560703659 8.0303158462 0.4555288397 -0.5377895689 0.6600702221 -1.1573542882 0.1509796519 -0.1105872348 0.2515103816 0.0651805620
0.657178587891 -0.8741897190 -0.6368991894 0.2263255721 -5.5463292409 -9.1147648994 0.5628381199 -0.6321075656 0.3445757699 0.0959405886 0.3484824151 -0.2822960723 0.1995008719 -1.8019269559
0.302155208961 -0.0404051224 0.0445192698 1.3476124085 9.0504036140 5.1547203615 0.1908910749 0.7830596114 -1.5046885480 2.5739894052 0.3411976387 -0.1742576427 0.7342545646 3.2866095643
0.138923835902 -0.0462339861 0.2660321844 -4.1649422453 -6.7298410272 -0.1823217716 0.0113863010 0.5145499414 0.3445909498 -3.9437489716 0.2656949674 -0.1487573954 -2.2194959268 -2.5963648317
0.638739019196E-01 0.0184201726 0.9009514520 2.7340280440 1.7773256853 -2.3016589057 0.0014399389 0.0766001839 1.0038003651 2.3404787182 0.1606926500 1.0946353385 1.4815305997 0.9880981068
0.293677130346E-01 -0.0036541601 -0.0081489714 0.0519172414 0.3629449352 1.4994143349 -0.0001379613 -0.0029586454 -0.0531281749 -0.1133841637 -0.0066102664 -0.0429631086 -0.0466474345 -0.0010216207
3 3 3 2 2
0.9634000 1.0000000 0.00000000
0.3651000 0.00000000 1.0000000
3 3 3 1 1
0.1384000 1.0000000
4 4 4 1 1
0.8970000 1.0000000
4 4 4 1 1
0.2862000 1.0000000
5 5 5 1 1
0.5532000 1.0000000
Ta aug-cc-D
4
1 0 0 1 1
0.0144000 1.0000000
1 1 1 1 1
0.0136000 1.0000000
1 2 2 1 1
0.0226000 1.0000000
1 3 3 1 1
0.1286000 1.0000000
Ta aug-cc-T
5
1 0 0 1 1
0.0133000 1.0000000
1 1 1 1 1
0.0107000 1.0000000
1 2 2 1 1
0.0178000 1.0000000
1 3 3 1 1
0.0708000 1.0000000
1 4 4 1 1
0.1604000 1.0000000
Ta aug-cc-Q
6
1 0 0 1 1
0.0124000 1.0000000
1 1 1 1 1
0.0093000 1.0000000
1 2 2 1 1
0.0150000 1.0000000
1 3 3 1 1
0.0497000 1.0000000
1 4 4 1 1
0.1016000 1.0000000
1 5 5 1 1
0.1934000 1.0000000
################################################################################################
# Tungsten
################################################################################################
W ccGRB-D-q14
2
2 0 2 6 3 2 2
7.95210153147 -0.0236521864 -0.0205350644 0.0065107281 0.0174000241 0.0111801506 -0.0000040222 0.0005727007
3.14763725307 0.6208918701 0.2371229380 -0.1887821186 0.2023279463 -0.2382909234 -0.0017883465 -0.0039055007
1.24591219537 -0.8523839659 -0.4067068118 0.1801426490 -0.6742573590 0.8707511026 -0.2744989685 0.2172717279
0.493162672116 -0.6196554531 -0.4981072603 1.8877524768 -0.4870710550 -0.0007455767 -0.4622288003 0.3069859730
0.195205907826 0.0542391246 0.2938668460 -3.8848015577 -0.0407982667 -0.9865439459 -0.3356489224 0.1546490273
0.772672965831E-01 -0.0201318053 0.9865749949 2.2939446275 -0.0034128855 -0.0903282735 -0.1694141386 -1.0418363989
3 3 3 1 1
0.4769000 1.0000000
W ccGRB-T-q14
4
2 0 2 7 4 3 3
6.97322472397 -0.0349392572 -0.0224049687 0.0419251015 0.0495015821 -0.0147026018 -0.0165578850 -0.0030606174 -0.0006845218 0.0006679054 -0.0059710615
3.22515557078 0.6272603058 0.2162329732 -0.3175177484 -0.0980248366 -0.2265643557 0.2545954693 -0.2019431364 0.0051577382 -0.0068256308 0.0356982922
1.49165255208 -0.5096637995 -0.1598930544 0.4313288939 1.1892664092 0.4776506809 -0.5608850922 0.7706789657 -0.1721871632 0.1285346084 -0.2554232430
0.689897676961 -0.8555453798 -0.6610126556 0.2234497686 -5.8105227040 0.5593691687 -0.6319231914 0.2410146398 -0.3727827212 0.2807369240 -0.2323084864
0.319081547519 -0.0390693723 0.0864106409 1.3258432128 9.7920450984 0.1790568454 0.8309930307 -1.5874889978 -0.3408594142 0.1815637283 -0.5691693509
0.147577006514 -0.0370427746 0.2665797893 -4.2241913270 -7.7918968365 0.0098716075 0.4919903698 0.5830121012 -0.2478726173 -0.0220984342 2.0934150733
0.682551937615E-01 0.0103142528 0.8796701812 2.8468785011 2.6614607956 0.0012006054 0.0618901836 0.8211594088 -0.1137520367 -0.9601357997 -1.4545994870
3 3 3 1 1
0.8266000 1.0000000
3 3 3 1 1
0.2560000 1.0000000
4 4 4 1 1
0.6205000 1.0000000
W ccGRB-Q-q14
6
2 0 2 8 5 4 4
7.00291020513 0.0344546647 -0.0224387731 0.0388180977 0.0368232197 0.5373555088 -0.0147714502 -0.0164884928 -0.0035144252 -0.0424673415 0.0007062199 -0.0004938862 0.0056004726 0.0224994842
3.22222503706 -0.6271550791 0.2176200048 -0.3017964199 -0.0362668530 -2.9571174587 -0.2260350043 0.2550977327 -0.1983338675 0.3810151733 -0.0051574527 0.0059595724 -0.0338504864 -0.0786216115
1.48263134687 0.5204105066 -0.1694158716 0.3967847678 0.9603165018 7.5484639930 0.4845044736 -0.5735317795 0.7787525101 -1.1386846725 0.1758247190 -0.1279541804 0.2529632355 -0.0016670147
0.682198072897 0.8541945014 -0.6549774167 0.3113666661 -5.1735459706 -8.5511970439 0.5589312235 -0.6176081837 0.1882886104 0.2117239755 0.3751897311 -0.2863533351 0.2411141328 -1.6581661674
0.313897457819 0.0260194693 0.0852164816 1.0970701786 8.6742101454 4.5459519426 0.1732847834 0.8537170454 -1.5225064440 2.3765708306 0.3438439466 -0.1667619299 0.5397128699 3.2324899761
0.144432559896 0.0461574657 0.3055986353 -3.9036561562 -6.4373327757 0.4409044896 0.0086942213 0.4695754255 0.5463838974 -3.8677132550 0.2416432710 0.0155921305 -2.0794176277 -2.6514412070
0.664572580588E-01 -0.0190663762 0.8465801500 2.6081820144 1.5293429261 -2.7745375523 0.0013742877 0.0608377930 0.8740998675 2.3908726058 0.1146917014 0.9871629053 1.4899560512 1.0173083312
0.305787500537E-01 0.0040765633 -0.0013179223 0.0946274752 0.4902006014 1.6830982386 -0.0001453786 -0.0017875258 -0.0438049236 -0.1211567078 -0.0039816361 -0.0322264308 -0.0352349342 0.0164461684
3 3 3 2 2
1.1089000 1.0000000 0.00000000
0.4332000 0.00000000 1.0000000
3 3 3 1 1
0.1692000 1.0000000
4 4 4 1 1
1.0815000 1.0000000
4 4 4 1 1
0.3533000 1.0000000
5 5 5 1 1
0.6834000 1.0000000
W aug-cc-D
4
1 0 0 1 1
0.0152000 1.0000000
1 1 1 1 1
0.0143000 1.0000000
1 2 2 1 1
0.0256000 1.0000000
1 3 3 1 1
0.1768000 1.0000000
W aug-cc-T
5
1 0 0 1 1
0.0140000 1.0000000
1 1 1 1 1
0.0112000 1.0000000
1 2 2 1 1
0.0197000 1.0000000
1 3 3 1 1
0.0913000 1.0000000
1 4 4 1 1
0.2286000 1.0000000
W aug-cc-Q
6
1 0 0 1 1
0.0131000 1.0000000
1 1 1 1 1
0.0097000 1.0000000
1 2 2 1 1
0.0164000 1.0000000
1 3 3 1 1
0.0629000 1.0000000
1 4 4 1 1
0.1333000 1.0000000
1 5 5 1 1
0.2579000 1.0000000
################################################################################################
# Rhenium
################################################################################################
Re ccGRB-D-q15
2
2 0 2 6 3 2 2
8.25093666594 -0.0211470894 -0.0211119506 0.0084640774 0.0141306517 0.0132687428 0.0004372649 0.0000549740
3.26392217625 0.6338259393 0.2394505188 -0.1946871769 0.2009224707 -0.2381055681 -0.0065431073 -0.0001473414
1.29114892090 -0.9090412934 -0.4368456565 0.2469787878 -0.6976285792 0.9158705248 -0.3059690964 0.2324827073
0.510755295595 -0.5748429627 -0.4811996804 1.7510475117 -0.4700623131 -0.0836216561 -0.4770514605 0.3149042300
0.202045610508 0.0503134888 0.3443750372 -3.7926755570 -0.0307929207 -0.9709345448 -0.3142465671 0.0227773680
0.799256103215E-01 -0.0179249522 0.9464278411 2.2872529775 -0.0041497591 -0.0615976081 -0.1308973794 -0.9788049228
3 3 3 1 1
0.5533000 1.0000000
Re ccGRB-T-q15
4
2 0 2 7 4 3 3
7.17484978461 -0.0316593899 0.0232224853 -0.0401586938 -0.0383619626 -0.0120456089 0.0169036620 0.1593269085 -0.0003061002 0.0005851936 -0.0039852800
3.30645135426 0.6576177502 -0.2256153760 0.3111970508 0.0394616325 -0.2272918802 -0.2933778991 -1.0341948841 0.0014386242 -0.0057084526 0.0257730092
1.52374208329 -0.6124788905 0.2044386061 -0.4446556227 -0.9170484207 0.5151912071 0.7945325301 2.6247750932 -0.2024070175 0.1519509687 -0.2559042393
0.702199938131 -0.7995276422 0.6567245898 -0.3042372253 5.3021132937 0.5504048242 0.5696281349 -2.3109997121 -0.3970071544 0.2850139487 -0.2790791831
0.323601191119 -0.0289434061 -0.1299663111 -1.0085976718 -9.3887480857 0.1528704140 -1.2218317556 0.2322872777 -0.3365132441 0.1663638998 -0.3309715763
0.149128083338 -0.0306947959 -0.3251724017 3.9038013556 7.6940084311 0.0076163495 -0.2420898380 0.3814627903 -0.2201267992 -0.1964250434 1.8925420292
0.687240524769E-01 0.0085967380 -0.8093557686 -2.7593951026 -2.6838778298 0.0007379058 0.0973708849 0.5688344815 -0.0785297999 -0.8387767707 -1.4572877486
3 3 3 1 1
0.9339000 1.0000000
3 3 3 1 1
0.2939000 1.0000000
4 4 4 1 1
0.7368000 1.0000000
Re ccGRB-Q-q15
6
2 0 2 8 5 4 4
7.18855037514 -0.0314587297 -0.0232568538 0.0379983551 0.0283152026 0.4787923550 -0.0120236561 -0.0183218580 -0.0048621826 -0.0429760800 0.0003241353 -0.0003941750 0.0040012337 0.0204912825
3.30657204094 0.6568158144 0.2260542993 -0.2996308230 0.0071313597 -2.6605785031 -0.2270845788 0.2584356948 -0.1924343075 0.3769032357 -0.0014794796 0.0048116032 -0.0257547719 -0.0713449987
1.52094902189 -0.6142806127 -0.2078422916 0.4163116632 0.7439699738 7.0071769241 0.5173186519 -0.6285375512 0.8773738535 -1.2226091037 0.2038125733 -0.1496982592 0.2568420837 -0.0713760072
0.699602457941 -0.8014728916 -0.6536028510 0.3668371141 -4.7558977720 -7.9618625444 0.5502219580 -0.5701972193 0.0042459708 0.5129019333 0.3974693222 -0.2909993448 0.2770776359 -1.4930772421
0.321801449037 -0.0208328651 0.1277791238 0.8524077772 8.2911593623 3.9632417872 0.1509811690 0.9230777545 -1.4978537851 1.9708437524 0.3381766209 -0.1500482850 0.3331219742 3.1523139266
0.148021453366 -0.0390067933 0.3417764387 -3.6421472235 -6.2106825374 1.0180930941 0.0072908696 0.4106690887 0.7404388800 -3.6442855562 0.2161539176 0.1730976363 -1.9070745426 -2.7055204400
0.680865506417E-01 0.0164524752 0.7931017922 2.5031676204 1.3701715332 -3.2168835964 0.0008361556 0.0481101304 0.7384738442 2.3931401651 0.0812058015 0.8713882687 1.4919850973 1.0636871752
0.313182871326E-01 -0.0036740234 0.0024836030 0.1207419215 0.5757103685 1.8593536781 -0.0000787152 -0.0014748961 -0.0347355579 -0.1319878886 -0.0025126367 -0.0253607434 -0.0292780175 0.0258948564
3 3 3 2 2
1.2327000 1.0000000 0.00000000
0.4897000 0.00000000 1.0000000
3 3 3 1 1
0.1945000 1.0000000
4 4 4 1 1
1.2222000 1.0000000
4 4 4 1 1
0.4133000 1.0000000
5 5 5 1 1
0.8087000 1.0000000
Re aug-cc-D
4
1 0 0 1 1
0.0159000 1.0000000
1 1 1 1 1
0.0136000 1.0000000
1 2 2 1 1
0.0285000 1.0000000
1 3 3 1 1
0.2126000 1.0000000
Re aug-cc-T
5
1 0 0 1 1
0.0145000 1.0000000
1 1 1 1 1
0.0116000 1.0000000
1 2 2 1 1
0.0221000 1.0000000
1 3 3 1 1
0.1068000 1.0000000
1 4 4 1 1
0.2876000 1.0000000
Re aug-cc-Q
6
1 0 0 1 1
0.0134000 1.0000000
1 1 1 1 1
0.0103000 1.0000000
1 2 2 1 1
0.0183000 1.0000000
1 3 3 1 1
0.0728000 1.0000000
1 4 4 1 1
0.1628000 1.0000000
1 5 5 1 1
0.3257000 1.0000000
################################################################################################
# Osmium
################################################################################################
Os ccGRB-D-q16
2
2 0 2 7 3 2 2
7.47695929753 -0.0305345071 0.0240088229 -0.0394439803 0.0104278390 0.0195323074 -0.0000686926 0.0005366706
3.43293291900 0.6787404526 -0.2251574743 0.3006454601 0.2337700345 -0.2636345299 0.0002840140 -0.0057763328
1.57617929393 -0.6824519220 0.2248401670 -0.4480402938 -0.5438708193 0.6672777951 -0.2269397618 0.1708342796
0.723678913988 -0.7603668926 0.6584656986 -0.3491781210 -0.5438343606 0.5380533134 -0.4152782286 0.2926153541
0.332266241898 -0.0215796312 -0.1703857220 -0.8080626253 -0.1351180542 -0.9775400713 -0.3292777602 0.1381166095
0.152555025953 -0.0272155727 -0.3488721881 3.6858387843 -0.0064599280 -0.3619086364 -0.1961243280 -0.3217228370
0.700433357614E-01 0.0076458644 -0.7689186351 -2.6936501329 -0.0004255884 -0.0391042772 -0.0566170436 -0.7374725084
3 3 3 1 1
0.6278000 1.0000000
Os ccGRB-T-q16
4
2 0 2 8 4 3 3
7.44982103675 0.0308689536 -0.0241376836 0.0383208748 0.0225369491 -0.0102871827 -0.0194990519 -0.0048128476 0.0000997206 -0.0003669308 0.0032461872
3.43591898975 -0.6784679809 0.2247002091 -0.2933238016 0.0213617911 -0.2345037442 0.2628771780 -0.1969083265 -0.0005761990 0.0051035621 -0.0226457616
1.58467421511 0.6701837126 -0.2180323759 0.4213800428 0.6198384886 0.5376442424 -0.6542853454 0.9539505848 0.2237855547 -0.1656673886 0.2618549767
0.730864835734 0.7698365131 -0.6600517280 0.3892260950 -4.4080164495 0.5453958656 -0.5581614374 -0.1246808316 0.4121516738 -0.2975724775 0.2953290317
0.337080898407 0.0201010302 0.1593222254 0.7391811715 7.7200690217 0.1398416519 0.9684069396 -1.4539161044 0.3306372535 -0.1268830439 0.1961439093
0.155464494275 0.0353214776 0.3371832808 -3.4667117113 -5.4938268211 0.0069084678 0.3743269364 0.8164047302 0.1966478955 0.2717984870 -1.7789980152
0.717015087312E-01 -0.0153799747 0.7749278298 2.3371028123 0.7300495708 0.0005556423 0.0451886962 0.6765983857 0.0623319429 0.7862847461 1.4779356143
0.330693280051E-01 0.0036683760 0.0124555994 0.2031980259 0.8543852763 -0.0000411237 -0.0017666885 -0.0297454644 -0.0014306826 -0.0165689702 -0.0127271241
3 3 3 1 1
1.0510000 1.0000000
3 3 3 1 1
0.3372000 1.0000000
4 4 4 1 1
0.8435000 1.0000000
Os ccGRB-Q-q16
6
2 0 2 9 5 4 4
6.88258268014 -0.0403940942 -0.0282580291 0.0188619064 -0.0736242632 -0.1261598617 0.0077218929 0.0205497186 0.0019311821 0.0746930871 -0.0000839395 0.0017541282 -0.0010789542 0.0071113016
3.49863142053 0.6756156740 0.2173597099 -0.1602074474 0.4554455988 0.5627647082 0.2463277421 -0.2514827727 0.2147276394 -0.4751552334 0.0032481448 -0.0127424672 0.0137867402 -0.0506919702
1.77846346140 -0.4299903152 -0.0982852803 -0.0646968768 -0.6525550617 -2.8579980301 -0.4028591577 0.4024915156 -0.7397429674 0.9526271857 -0.1535494549 0.1284343390 -0.1472131104 0.3001193264
0.904048441624 -0.8577962513 -0.5889136623 1.0577405685 0.1231808972 10.7252442679 -0.5471208473 0.8282932608 -0.3293531621 0.7229691355 -0.3515280834 0.2262883177 -0.3290862587 0.3081811110
0.459556017057 -0.1465318002 -0.1785169470 -0.4897758945 -3.4081149492 -18.6353545009 -0.2519001073 -0.5458913500 1.0013876888 -3.0395361385 -0.3171476693 0.2436161406 -0.1541097378 0.4962126414
0.233606655450 -0.0529559461 0.2946445587 0.5710786252 9.7110271544 17.9414774086 -0.0346297969 -0.6769057965 0.6679126139 2.2116403711 -0.2537912904 -0.0924884765 0.3265420525 -3.0480640735
0.118749548358 0.0234962257 0.4074123113 -3.4723949064 -9.9588124386 -9.9212645206 -0.0035886395 -0.1804307955 -1.1538009733 0.9653737153 -0.1109730161 -0.3675845181 1.3849180005 3.8029474772
0.603640988227E-01 -0.0091506062 0.6000783952 2.9716455718 3.7848274629 2.3656145434 0.0005399143 -0.0121258070 -0.3186864018 -1.7629677490 -0.0437448822 -0.6390286901 -1.6419904447 -1.9122552088
0.306849539813E-01 0.0016849985 -0.0154656048 -0.0498512928 0.0813226171 0.2392919112 -0.0000916511 -0.0002234349 0.0110727892 0.1229424454 0.0030503837 0.0426307994 0.1048289402 0.1055515630
3 3 3 2 2
1.3751000 1.0000000 0.00000000
0.5584000 0.00000000 1.0000000
3 3 3 1 1
0.2268000 1.0000000
4 4 4 1 1
1.3769000 1.0000000
4 4 4 1 1
0.4759000 1.0000000
5 5 5 1 1
0.9164000 1.0000000
Os aug-cc-D
4
1 0 0 1 1
0.0169000 1.0000000
1 1 1 1 1
0.0134000 1.0000000
1 2 2 1 1
0.0317000 1.0000000
1 3 3 1 1
0.2478000 1.0000000
Os aug-cc-T
5
1 0 0 1 1
0.0153000 1.0000000
1 1 1 1 1
0.0116000 1.0000000
1 2 2 1 1
0.0245000 1.0000000
1 3 3 1 1
0.1251000 1.0000000
1 4 4 1 1
0.3405000 1.0000000
Os aug-cc-Q
6
1 0 0 1 1
0.0144000 1.0000000
1 1 1 1 1
0.0103000 1.0000000
1 2 2 1 1
0.0203000 1.0000000
1 3 3 1 1
0.0860000 1.0000000
1 4 4 1 1
0.1939000 1.0000000
1 5 5 1 1
0.3837000 1.0000000
################################################################################################
# Iridium
################################################################################################
Ir ccGRB-D-q17
2
2 0 2 7 3 2 2
7.75735785721 -0.0287322806 0.0249531683 -0.0351258859 0.0091169205 -0.0846720925 0.0000577110 -0.0015885347
3.55218529964 0.7023023398 -0.2220769258 0.2515541807 0.2331488880 0.5454870394 -0.0040894019 0.0095342975
1.62658738133 -0.7625683026 0.2437022380 -0.3830202367 -0.5689201014 -1.6523432397 -0.2495713802 0.0763588233
0.744833471771 -0.7089204468 0.6547097496 -0.2108556459 -0.5349136601 1.4212605696 -0.4293968244 0.2193293408
0.341067997353 -0.0210969000 -0.2086823021 -1.1235120241 -0.1185619316 0.6203572607 -0.3181828755 0.2682964148
0.156179043004 -0.0214226707 -0.3596371670 3.9455739825 -0.0061407826 -1.5052980612 -0.1746964633 -0.3317067538
0.715162186511E-01 0.0060067724 -0.7392964647 -2.7981162158 -0.0000237278 0.0238683922 -0.0411463649 -0.7967249768
3 3 3 1 1
0.7127000 1.0000000
Ir ccGRB-T-q17
4
2 0 2 8 4 3 3
7.04248988075 -0.0405634042 -0.0294483769 0.0105424762 0.2373660661 -0.0066360183 0.0941723355 0.0189807359 -0.0000242525 -0.0008005404 0.0017069373
3.60631543422 0.7153822979 0.2148706880 -0.0977584804 -1.2827582557 -0.2486128452 -0.5372843190 -0.2770146009 -0.0000802261 0.0036834488 -0.0050091271
1.84672058196 -0.5124247283 -0.1029347018 -0.1523821726 4.1148937784 0.4182301991 1.0890286178 0.5149923216 -0.1671971213 0.0631500530 -0.0947351402
0.945667945598 -0.8123129609 -0.5985524824 1.0262995948 -10.3670529513 0.5451763826 0.4023772136 0.9547096929 -0.3619324533 0.1201520933 -0.1841774018
0.484257267756 -0.1573241246 -0.1567355246 -0.5949169782 18.7486320368 0.2418278551 -2.5477516434 -0.6899050609 -0.3156234004 0.2933439624 -0.5173442618
0.247978270244 -0.0368610420 0.2916830482 1.1619327915 -22.2928894348 0.0337162778 1.6609239715 -1.2402694059 -0.2378854710 0.0413722407 0.5365239366
0.126984614600 0.0128682992 0.3855788012 -4.1640627288 15.7025513922 0.0029225676 0.3264442678 0.4772188539 -0.1032572953 -0.4278371164 1.3714184452
0.650262312469E-01 -0.0034726636 0.6053208673 3.1924012697 -5.0529060172 -0.0002164051 0.1564717446 0.1294981786 -0.0314810327 -0.6579719189 -1.4759611446
3 3 3 1 1
1.1759000 1.0000000
3 3 3 1 1
0.3847000 1.0000000
4 4 4 1 1
0.9577000 1.0000000
Ir ccGRB-Q-q17
6
2 0 2 9 5 4 4
7.10161978566 -0.0393371639 -0.0291281350 0.0124972643 -0.0463460529 -0.2342277745 0.0068556678 -0.0942158998 -0.0169297306 -0.3244816158 -0.0000258904 -0.0004517171 0.0027150351 -0.0170480741
3.60083892794 0.7146924241 0.2163926084 -0.1102470777 0.2828621702 1.2364387178 0.2475840509 0.5448259290 0.2688427537 1.6471532615 -0.0003509344 0.0023381980 -0.0099302037 0.0712280427
1.82578642286 -0.5348707218 -0.1165378798 -0.1037172390 -0.2613852251 -4.7613619974 -0.4317592650 -1.1568284311 -0.5192861116 -3.8974300490 -0.1740310266 0.0688374910 -0.0825120535 -0.0525249413
0.925755394400 -0.8093922125 -0.6043709926 0.9421574328 -0.2826068285 13.5404716428 -0.5473627132 -0.2495379750 -0.9764373414 3.7604730450 -0.3692258866 0.1142806044 -0.2211921976 0.5515460230
0.469399399365 -0.1390754066 -0.1323555001 -0.4373412830 -3.1567431081 -21.4492490646 -0.2303374734 2.4669768462 0.8302929124 -0.0902780941 -0.3158722030 0.3208394467 -0.4539981743 0.6790814564
0.238006494434 -0.0381356292 0.3057365951 0.7657561911 9.5077343279 20.2447983538 -0.0290597384 -1.7826908035 1.1158744983 -4.3881922441 -0.2361005858 -0.0309667678 0.5373632876 -3.3785611824
0.120679940088 0.0169288948 0.4234362261 -3.7089643312 -9.6279224501 -11.7493421642 -0.0026106492 -0.1973943697 -0.4795313461 5.8501962945 -0.0929160777 -0.4001687642 1.3521466080 3.9281009665
0.611901283378E-01 -0.0067312640 0.5597914827 3.0590619281 3.5141724386 3.6166245393 0.0003485862 -0.1937653016 -0.1091101334 -3.1623201200 -0.0310897011 -0.6832119353 -1.5739185883 -1.9606125287
0.310261324564E-01 0.0012858402 -0.0125184346 -0.0305894720 0.1306277273 -0.2189648944 -0.0000656574 0.0197909430 0.0007324928 0.3344014475 0.0020922790 0.0432874040 0.0928857528 0.1096200886
3 3 3 2 2
1.5196000 1.0000000 0.00000000
0.6298000 0.00000000 1.0000000
3 3 3 1 1
0.2610000 1.0000000
4 4 4 1 1
1.5403000 1.0000000
4 4 4 1 1
0.5442000 1.0000000
5 5 5 1 1
1.0330000 1.0000000
Ir aug-cc-D
4
1 0 0 1 1
0.0177000 1.0000000
1 1 1 1 1
0.0148000 1.0000000
1 2 2 1 1
0.0351000 1.0000000
1 3 3 1 1
0.2898000 1.0000000
Ir aug-cc-T
5
1 0 0 1 1
0.0160000 1.0000000
1 1 1 1 1
0.0128000 1.0000000
1 2 2 1 1
0.0271000 1.0000000
1 3 3 1 1
0.1452000 1.0000000
1 4 4 1 1
0.4000000 1.0000000
Ir aug-cc-Q
6
1 0 0 1 1
0.0149000 1.0000000
1 1 1 1 1
0.0115000 1.0000000
1 2 2 1 1
0.0224000 1.0000000
1 3 3 1 1
0.1001000 1.0000000
1 4 4 1 1
0.2285000 1.0000000
1 5 5 1 1
0.4491000 1.0000000
################################################################################################
# Platinum
################################################################################################
Pt ccGRB-D-q18
2
2 0 2 7 3 2 2
9.13653227419 -0.1175047131 0.0162592953 -0.0218990206 -0.0022717359 -0.0748187525 -0.0061466375 0.0039774115
4.09836902207 0.8840494566 -0.2510886176 0.2682993526 0.2206166699 0.4217951137 -0.0758235265 0.0205121459
1.83840303268 -0.8368152950 0.2691622936 -0.3827266181 -0.5182950408 -1.2952220437 0.3025921067 -0.0910422090
0.824651389949 -0.6805269106 0.5946321209 -0.2071302104 -0.5777833153 0.9606690923 0.4225083398 -0.2066986037
0.369913399214 -0.0654731352 -0.1293720414 -1.0842920077 -0.1052210511 0.9693866255 0.3409302951 -0.2845469542
0.165931840516 -0.0024117477 -0.4104996409 3.7987769120 -0.0157077479 -1.7432717694 0.1547762041 0.3985864886
0.744319501684E-01 0.0006540071 -0.7192714023 -2.7029596123 0.0032924568 0.1307963972 0.0371387813 0.7498166887
3 3 3 1 1
0.8018000 1.0000000
Pt ccGRB-T-q18
4
2 0 2 8 4 3 3
8.33115992972 -0.1565703253 0.0222192442 -0.0037563196 0.0310665944 -0.0051814127 -0.0646360764 -0.0182122825 0.0046914203 -0.0026977015 0.0032524843
4.17116933141 0.9549350416 -0.2569000365 0.1474094160 -0.3643181708 0.2281661525 0.3312797724 0.1760584365 0.0858317172 -0.0285585825 0.0369989179
2.08838309888 -0.6528801121 0.1704184226 0.0447097074 0.4401384377 -0.3575167113 -0.6352301218 -0.3031037008 -0.2255918103 0.0815222345 -0.1131908891
1.04559264349 -0.7187188827 0.4887713699 -0.8209596738 -0.1555010987 -0.5953630379 -0.8399638926 -1.1274617053 -0.3518125339 0.1093012054 -0.1646928338
0.523497808764 -0.2508851416 0.2571300658 0.3397105770 3.8464280654 -0.2192401043 2.8177576864 0.8129863365 -0.3488369711 0.3057597133 -0.5607375731
0.262100118518 0.0147008645 -0.3512006676 -0.8341971207 -9.9822556004 -0.0513314880 -1.9279285855 1.1543150600 -0.2192360762 0.0306394190 0.6977858189
0.131225901956 -0.0113140118 -0.3861561030 3.7607115253 9.7795099584 0.0074991201 -0.1288314834 -0.4627597383 -0.1007040112 -0.5319827964 1.1199541419
0.657009902996E-01 0.0028912167 -0.5802124346 -2.9988267472 -3.6688240316 -0.0028492048 -0.2179508041 -0.1562377368 -0.0199172072 -0.5613735391 -1.3805059799
3 3 3 1 1
1.3040000 1.0000000
3 3 3 1 1
0.4337000 1.0000000
4 4 4 1 1
1.0772000 1.0000000
Pt ccGRB-Q-q18
6
2 0 2 9 5 4 4
8.37378520981 -0.1538786541 -0.0218482435 0.0050386011 -0.0249014708 -0.2612355769 -0.0050065610 -0.0660420964 -0.0398986509 -0.2401655334 -0.0047978975 0.0024895469 -0.0040529824 0.0180193133
4.16600573784 0.9506565465 0.2567899853 -0.1542869512 0.3287141021 1.0670592097 0.2280186546 0.3412242828 0.1055702947 1.1808733747 -0.0852708814 0.0291874816 -0.0328035474 -0.0214287812
2.07261153384 -0.6638097161 -0.1762811626 -0.0158682206 -0.3472683449 -4.2983932533 -0.3670385140 -0.6843482960 -0.3642076412 -2.8384862002 0.2298423158 -0.0851781520 0.1035700566 0.0310246103
1.03113601865 -0.7193395312 -0.4957022161 0.7673066223 -0.0995952672 12.4105003143 -0.5965225181 -0.7419824445 1.7265507354 2.3030554125 0.3566073836 -0.1048414307 0.1923042603 -0.5349984907
0.512996030179 -0.2392088603 -0.2406112569 -0.2329743044 -3.2034594999 -19.3411837907 -0.2117036297 2.7692330685 -0.7785631721 0.6201364781 0.3488242763 -0.3258789228 0.5094772290 -0.6374457283
0.255218440845 0.0170988110 0.3619999908 0.5637104109 8.9877618148 17.8742351154 -0.0488628210 -2.0090018897 -2.0541856733 -3.9296271163 0.2172223706 0.0236689138 -0.6774615767 3.1630686459
0.126972624963 -0.0136705137 0.4062928908 -3.4270452496 -8.8262505331 -10.2132799842 0.0087818515 -0.0386912151 1.8015867378 5.4744674240 0.0945571289 0.5018166027 -1.1317374782 -3.6807327489
0.631696026218E-01 0.0052830568 0.5542443654 2.8535396925 3.0500927864 3.1224020943 -0.0039964608 -0.2532840834 -0.6353337581 -3.2247894710 0.0196334491 0.5868167084 1.4630721448 1.8575321871
0.314272363556E-01 -0.0010586324 -0.0086164357 0.0127876862 0.2321647250 -0.1840978039 0.0005863223 0.0192797767 0.0800890587 0.3234114364 -0.0010697850 -0.0319258788 -0.0711567528 -0.0844851523
3 3 3 2 2
1.6660000 1.0000000 0.00000000
0.7019000 0.00000000 1.0000000
3 3 3 1 1
0.2958000 1.0000000
4 4 4 1 1
1.7070000 1.0000000
4 4 4 1 1
0.6166000 1.0000000
5 5 5 1 1
1.1498000 1.0000000
Pt aug-cc-D
4
1 0 0 1 1
0.0185000 1.0000000
1 1 1 1 1
0.0139000 1.0000000
1 2 2 1 1
0.0389000 1.0000000
1 3 3 1 1
0.3357000 1.0000000
Pt aug-cc-T
5
1 0 0 1 1
0.0167000 1.0000000
1 1 1 1 1
0.0122000 1.0000000
1 2 2 1 1
0.0301000 1.0000000
1 3 3 1 1
0.1662000 1.0000000
1 4 4 1 1
0.4643000 1.0000000
Pt aug-cc-Q
6
1 0 0 1 1
0.0159000 1.0000000
1 1 1 1 1
0.0110000 1.0000000
1 2 2 1 1
0.0248000 1.0000000
1 3 3 1 1
0.1143000 1.0000000
1 4 4 1 1
0.2661000 1.0000000
1 5 5 1 1
0.5162000 1.0000000
################################################################################################
# Gold
################################################################################################
Au ccGRB-D-q11
2
2 0 2 6 2 1 2
8.82905039500 -0.0127995319 -0.0003142892 -0.0027936178 0.0020252296 -0.0008859767
3.46606639944 0.0813130952 -0.0153979587 0.0135316203 -0.0043998336 0.0037107108
1.36069177860 -0.1505956723 -0.0978638118 -0.0235460674 -0.4726932629 0.1062998762
0.534173874064 -0.4058093760 1.4433872201 -0.0472823965 -0.4630158930 0.4226879571
0.209703426022 0.5624666571 -3.5125104108 0.0360556527 -0.2107531968 -0.3125804548
0.823243685634E-01 0.7548192272 2.2910580247 0.9922443298 -0.0395257741 -0.8277095922
3 3 3 1 1
0.8919000 1.0000000
Au ccGRB-T-q11
4
2 0 2 7 3 2 3
7.08878862100 -0.0091898194 0.0184153557 0.0321486058 0.0019477282 0.0097420436 0.0013509191 -0.0010562843 0.0048506370
3.26179957905 0.0565532725 -0.1000494103 -0.1607532584 -0.0100423497 -0.0438799317 0.0058759602 0.0037871417 -0.0201088448
1.50086806967 -0.0001214751 0.1264920023 0.9250506017 0.0546304679 0.0987737562 -0.3835781032 0.0703686113 -0.0407435133
0.690601892595 -0.5626438290 0.3046984361 -4.1952262699 -0.1917626805 -0.1578350637 -0.4175315286 0.2977972632 -0.7006156513
0.317770084988 0.3365316014 0.4477857319 8.5471265243 0.2320552151 0.6994461369 -0.2696914238 0.1769558232 0.5505299504
0.146217130298 0.4289163941 -3.2344081810 -7.5950985157 -0.0874156483 -2.5792392682 -0.1081774895 -0.6451496322 1.1509386965
0.672796156797E-01 0.5936917689 2.6187039893 2.7647331013 0.9958707457 1.8595685055 -0.0160013219 -0.5185509156 -1.3061335983
3 3 3 1 1
1.4385000 1.0000000
3 3 3 1 1
0.4878000 1.0000000
4 4 4 1 1
1.2257000 1.0000000
Au ccGRB-Q-q11
6
2 0 2 8 4 3 4
7.12978298753 -0.0092959746 0.0167346161 0.0248863075 0.5727243629 0.0018877961 0.0092039987 0.0259028114 -0.0013649036 0.0012334596 -0.0043472709 0.0059338746
3.26666805531 0.0573227297 -0.0918036103 -0.1229869766 -2.8624270389 -0.0097236777 -0.0414383911 -0.1236164291 -0.0055937071 -0.0045918858 0.0179197454 -0.0313683268
1.49669635138 -0.0041378593 0.1044106996 0.7891160222 7.6378462690 0.0536372893 0.0919868710 0.4341733817 0.3861070648 -0.0686303867 0.0481173103 0.0494193960
0.685744596729 -0.5606820324 0.3640107376 -3.8042345675 -11.3108966628 -0.1913219742 -0.1396162987 -1.5286630298 0.4189387441 -0.3067596820 0.6892900965 -1.5200563651
0.314189081512 0.3446257638 0.2928717667 7.7907109398 8.9358891937 0.2354722147 0.6525166775 3.9118114046 0.2689769886 -0.1551836592 -0.5536587528 3.2658717238
0.143952689401 0.4382458255 -3.0003194201 -6.6285395785 -4.0347050148 -0.0846179968 -2.5180638044 -3.4597723690 0.1052548569 0.6341360465 -1.1518146291 -3.0811825638
0.659551143093E-01 0.5822071951 2.4361848902 1.9353591785 0.4903230378 1.0036764401 1.8289779399 1.0690550890 0.0159485624 0.5325552609 1.3497649808 1.4748135570
0.302187970342E-01 -0.0044152985 0.0718726417 0.3655619652 0.4001866663 -0.0145090218 0.0082146660 0.1909676493 -0.0005949059 -0.0197376359 -0.0426039768 -0.0335294040
3 3 3 2 2
1.8725000 1.0000000 0.00000000
0.7960000 0.00000000 1.0000000
3 3 3 1 1
0.3384000 1.0000000
4 4 4 1 1
1.9037000 1.0000000
4 4 4 1 1
0.7018000 1.0000000
5 5 5 1 1
1.2672000 1.0000000
Au aug-cc-D
4
1 0 0 1 1
0.0193000 1.0000000
1 1 1 1 1
0.0147000 1.0000000
1 2 2 1 1
0.0489000 1.0000000
1 3 3 1 1
0.3789000 1.0000000
Au aug-cc-T
5
1 0 0 1 1
0.0174000 1.0000000
1 1 1 1 1
0.0128000 1.0000000
1 2 2 1 1
0.0386000 1.0000000
1 3 3 1 1
0.1926000 1.0000000
1 4 4 1 1
0.5507000 1.0000000
Au aug-cc-Q
6
1 0 0 1 1
0.0167000 1.0000000
1 1 1 1 1
0.0116000 1.0000000
1 2 2 1 1
0.0328000 1.0000000
1 3 3 1 1
0.1323000 1.0000000
1 4 4 1 1
0.3122000 1.0000000
1 5 5 1 1
0.5844000 1.0000000
################################################################################################
# Mercury
################################################################################################
Hg ccGRB-D-q12
2
2 0 2 6 2 1 2
3.73813129025 0.0209160422 -0.0378378676 -0.0047766262 0.0177947865 -0.0010119143
1.69015766705 0.0535813733 0.0352816221 0.0319178755 -0.3829792725 0.0668932851
0.764187428872 -0.5553783589 0.3347737906 -0.1628338383 -0.4313287314 0.2875485113
0.345519496690 0.3112859031 0.4224224967 0.2078174741 -0.2697621590 0.1904368310
0.156223091460 0.4325986097 -3.1324619059 -0.0711596076 -0.1056687206 -0.6767768334
0.706346661738E-01 0.5959041401 2.5448480571 0.9900852845 -0.0133759034 -0.4943927872
3 3 3 1 1
0.9974000 1.0000000
Hg ccGRB-T-q12
4
2 0 2 7 3 2 3
3.73012304945 0.0203495083 -0.0343967191 -0.0827232792 -0.0050639970 -0.0207679319 0.0180933382 -0.0007935155 -0.0107049976
1.69512939052 0.0570994554 0.0185632521 0.7190507860 0.0333368874 0.0840773144 -0.3802986741 0.0649624073 -0.0511162046
0.770340177124 -0.5557583047 0.3695803989 -3.4391764509 -0.1651853488 -0.1225597214 -0.4292075738 0.2858891910 -0.6530848276
0.350075924475 0.3004514059 0.3549687262 6.8555651654 0.2091827908 0.6322420745 -0.2713370463 0.1918722732 0.4646596370
0.159089654851 0.4238618189 -2.9286820291 -5.2822667281 -0.0845080586 -2.4346068138 -0.1077618164 -0.6416468532 1.2107442539
0.722972261481E-01 0.6057065811 2.2059093643 0.8371657402 0.9944414601 1.6841359140 -0.0150660788 -0.5355908887 -1.3331291669
0.328549893052E-01 0.0072398262 0.1997599598 0.7842730112 0.0079371739 0.0803781651 0.0003249626 0.0123098414 0.0181460605
3 3 3 1 1
1.5814000 1.0000000
3 3 3 1 1
0.5423000 1.0000000
4 4 4 1 1
1.3737000 1.0000000
Hg ccGRB-Q-q12
6
2 0 2 8 4 3 4
3.59789767045 0.0114124426 0.0136837539 0.0245055173 0.1136370068 -0.0026517301 -0.0492449250 -0.0271159773 -0.0244796804 0.0034904049 0.0078631157 -0.0856417216
1.80484437542 0.1062946879 -0.2122343984 0.1099753169 -1.3457821416 0.0035494422 0.2092027469 0.1364528953 0.3247026572 -0.0590600168 0.0361825384 0.3146389882
0.905379618282 -0.4837409604 0.7716608427 -0.6564531717 6.8016037308 0.0158749773 -0.4368447237 -0.4217976426 0.3866304059 -0.1780497805 0.4479468854 -1.6276258782
0.454173370493 -0.0071337590 -0.4513339723 -1.2234612380 -15.0294782925 0.1599814028 1.6042454599 0.7595485605 0.2876132006 -0.3322523643 0.1981070328 1.7580501058
0.227830896896 0.4030051789 0.0707944246 7.0706879892 16.6369506954 -0.4220522628 -4.8153507545 -1.5300490713 0.1584477893 0.2895992005 -1.2083030572 0.6057349521
0.114288773743 0.4468984275 -2.5751229008 -8.6322178740 -10.4887644513 0.2181104639 4.8612017939 3.5634558340 0.0460477773 0.6174758776 -0.1070429996 -2.3899000471
0.573316612528E-01 0.3997891699 2.6809327039 3.6544338750 3.2808666112 -1.0385616267 -1.8347713879 -2.5884881491 0.0069659205 0.3115396351 1.0819026795 1.7172445927
0.287597746861E-01 -0.0147889248 -0.0806386638 0.0044691418 -0.1225616194 0.0561047141 0.0277874736 0.1186895910 -0.0005647026 -0.0242228401 -0.0801208812 -0.1206393526
3 3 3 2 2
2.0585000 1.0000000 0.00000000
0.8849000 0.00000000 1.0000000
3 3 3 1 1
0.3804000 1.0000000
4 4 4 1 1
2.1063000 1.0000000
4 4 4 1 1
0.7880000 1.0000000
5 5 5 1 1
1.3867000 1.0000000
Hg aug-cc-D
4
1 0 0 1 1
0.0199000 1.0000000
1 1 1 1 1
0.0147000 1.0000000
1 2 2 1 1
0.0585000 1.0000000
1 3 3 1 1
0.4377000 1.0000000
Hg aug-cc-T
5
1 0 0 1 1
0.0181000 1.0000000
1 1 1 1 1
0.0128000 1.0000000
1 2 2 1 1
0.0470000 1.0000000
1 3 3 1 1
0.2182000 1.0000000
1 4 4 1 1
0.6361000 1.0000000
Hg aug-cc-Q
6
1 0 0 1 1
0.0172000 1.0000000
1 1 1 1 1
0.0116000 1.0000000
1 2 2 1 1
0.0401000 1.0000000
1 3 3 1 1
0.1486000 1.0000000
1 4 4 1 1
0.3606000 1.0000000
1 5 5 1 1
0.6541000 1.0000000
################################################################################################
# Thalium
################################################################################################
Tl ccGRB-D-q13
1
2 0 2 6 2 2 2
3.96128647845 0.0369161739 -0.0213122391 0.0006733425 -0.0097789614 -0.0204757947 -0.0071780658
1.68001021943 -0.0153151990 -0.0136869484 0.0296064580 0.0110137617 0.4491558373 0.0067888255
0.712504473673 -0.6014621562 0.5518495957 -0.1663132000 0.0616762653 0.4689244783 -0.1965940209
0.302178295782 0.5763001869 -0.4985890294 0.2326476096 0.0992685586 0.2168437070 -0.3591069414
0.128155998756 0.6065306881 -1.7652089113 0.2808188986 -1.7715072583 0.0444104115 1.0664442941
0.543518851168E-01 0.2432011418 2.0503748438 0.6638464771 1.6309202775 -0.0001632901 0.1917288708
Tl ccGRB-T-q13
2
2 0 2 7 3 3 3
3.77878845883 0.0189912100 -0.0120609100 0.0052044126 -0.0011282586 0.0109618056 -0.0012706056 0.0298198719 -0.0017808158 0.0108418302
1.82481592095 0.0974748718 -0.0714744839 0.1363942987 0.0350572214 -0.0819373177 0.0473850541 -0.3709123977 0.0324013608 -0.1038603434
0.881222429266 -0.6298468554 0.4414136657 -0.6543105838 -0.1094158301 0.2536766930 -0.1567790371 -0.4248676769 -0.0138823879 -0.2156596554
0.425551399965 0.2150864887 0.1530993397 -0.7451703336 -0.0204524754 -0.2871468123 -0.4639697554 -0.2718988062 0.5523152243 -0.6077710486
0.205503160154 0.4891528047 -1.3526014716 5.7278599237 0.3509455855 0.1944472201 3.4009247473 -0.1060485661 -0.4000423692 2.0052557182
0.992395955849E-01 0.5397297397 -0.5766109897 -7.6565156845 0.1954348987 -1.8903404089 -4.2470570525 -0.0138230225 -0.7794740561 -0.9420156401
0.479238242589E-01 0.1123070981 1.7360928147 3.5302166125 0.6038059236 1.8774445719 1.8332422270 -0.0011055206 -0.0966789363 -0.4263611627
3 3 3 1 1
0.2918000 1.0000000
Tl ccGRB-Q-q13
3
2 0 2 8 4 4 4
3.80008465855 -0.0211703508 0.0135044740 0.0063783547 -0.3767050332 0.0009099346 -0.0090184448 0.0030735599 -0.1639000522 -0.0287149593 0.0009158581 -0.0057633393 -0.0757596751
1.80767717437 -0.0853215954 0.0633694445 -0.1956410199 2.1846711090 -0.0345715441 0.0726920535 -0.0571650810 0.8558736312 0.3797397611 -0.0287771197 0.0847614362 0.2737292371
0.859901044409 0.6333235044 -0.4485274471 0.8974229682 -7.2505544696 0.1163688332 -0.2360010554 0.2085828320 -2.8578134309 0.4313471547 -0.0010045194 0.2941967381 -0.9094827268
0.409049700168 -0.2567796742 -0.1234490631 0.0449249534 13.5543746342 -0.0024116289 0.2615461897 0.2636993734 6.3400421126 0.2670962988 -0.5641068375 0.4380143583 0.6647630489
0.194582456081 -0.5137797469 1.5205865859 -4.7026970801 -14.1899666035 -0.3548106643 -0.0797123604 -3.0711000271 -7.0492512673 0.0979346962 0.5114974979 -1.9298888336 1.1402853122
0.925616916450E-01 -0.5180388038 0.1914525948 7.0420591726 8.8585937408 -0.2271591879 1.7200533336 4.0548412078 4.7074752660 0.0103833679 0.7205991407 1.0735704979 -2.5585890872
0.440310341063E-01 -0.0819036784 -1.5768897321 -3.5309042798 -2.7698456815 -0.5742754316 -1.8693964177 -1.8502703622 -1.8381646963 0.0010920744 0.0716827912 0.3386727985 2.0342225488
0.209452952946E-01 0.0007963622 0.0391937919 0.0880310846 0.0194273450 0.0192543763 0.0527804148 0.0385543982 0.2538926730 -0.0000781107 -0.0030273425 -0.0178438762 -0.1399483510
3 3 3 2 2
0.4263000 1.0000000 0.00000000
0.1690000 0.00000000 1.0000000
4 4 4 1 1
0.3693000 1.0000000
Tl aug-cc-D
3
1 0 0 1 1
0.0206000 1.0000000
1 1 1 1 1
0.0130000 1.0000000
1 2 2 1 1
0.0437000 1.0000000
Tl aug-cc-T
4
1 0 0 1 1
0.0183000 1.0000000
1 1 1 1 1
0.0122000 1.0000000
1 2 2 1 1
0.0294000 1.0000000
1 3 3 1 1
0.0990000 1.0000000
Tl aug-cc-Q
5
1 0 0 1 1
0.0159000 1.0000000
1 1 1 1 1
0.0081000 1.0000000
1 2 2 1 1
0.0237000 1.0000000
1 3 3 1 1
0.0605000 1.0000000
1 4 4 1 1
0.1527000 1.0000000
####################################################################################################
# Lead
####################################################################################################
Pb ccGRB-D-q4
2
1 0 1 4 2 2
0.689347852678 -0.5884443808 0.3852601215 -0.1694940315 0.0353954873
0.333238996818 0.5570766589 -0.0030143157 0.2632953226 0.2862480434
0.161091716713 0.5566727757 -2.8003508916 0.2087846139 -2.2839128229
0.778736625708E-01 0.3326542123 2.6390523237 0.7038024096 1.9846452093
2 2 2 1 1
0.745375994042E-01 1.0000000000
Pb ccGRB-T-q4
3
1 0 1 5 3 3
0.696187433389 -0.5712878121 0.4383741513 -1.9701652995 -0.1597786469 0.0665969772 -0.2674770148
0.322690173870 0.5742186475 -0.3522384315 6.4676695960 0.2562734681 0.1038028706 2.7914995660
0.149570278518 0.5974025963 -2.2202352573 -6.9387459136 0.2941752292 -1.9929577923 -3.4630291160
0.693273921159E-01 0.2669829009 2.4388861459 2.7567918813 0.6478461160 1.9365041852 1.6233772328
0.321339730408E-01 -0.0096888864 -0.0695297131 0.0613153758 -0.0294990123 -0.0772355838 -0.1255128998
2 2 2 2 2
0.235978822453 1.0000000000 0.0000000000
0.664599969897E-01 0.0000000000 1.0000000000
3 3 3 1 1
0.2900000 1.0000000
Pb ccGRB-Q-q4
4
1 0 1 6 4 4
1.56798522480 0.0132087562 -0.0037692215 0.4940809524 1.2903301786 0.0012346101 -0.0286238777 0.0743778169 1.0360151726
0.718597681018 -0.5725818581 0.4243751712 -3.0236839354 -4.3440852310 0.1498309376 -0.0076085948 0.1027742729 -3.9796531538
0.329328758330 0.5399589453 -0.3058441899 7.3661425441 3.4539001945 -0.2298883639 -0.1713404070 -2.5626898389 4.8691307163
0.150929280637 0.6230930872 -2.2304382694 -7.3368961211 0.2429067433 -0.3189104998 2.0140809585 3.2286173436 -3.1402847836
0.691699318002E-01 0.2636572914 2.4192210869 2.8740668345 -2.5969093427 -0.6388790993 -1.9251583678 -1.5117512472 0.7862101451
0.317001409207E-01 -0.0092448239 -0.0681265732 0.0356620003 1.6873970426 0.0284314917 0.0757591212 0.1142107012 0.2457954293
2 2 2 3 3
0.235512846469 1.0000000000 0.0000000000 0.0000000000
0.664211439829E-01 0.0000000000 1.0000000000 0.0000000000
0.187326017843E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2
0.4413000 1.0000000 0.00000000
0.1782000 0.00000000 1.0000000
4 4 4 1 1
0.3881000 1.0000000
Pb aug-cc-D
3
1 0 0 1 1
0.0278000 1.0000000
1 1 1 1 1
0.0197000 1.0000000
1 2 2 1 1
0.0609000 1.0000000
Pb aug-cc-T
4
1 0 0 1 1
0.0251000 1.0000000
1 1 1 1 1
0.0208000 1.0000000
1 2 2 1 1
0.0404000 1.0000000
1 3 3 1 1
0.1116000 1.0000000
Pb aug-cc-Q
5
1 0 0 1 1
0.0216000 1.0000000
1 1 1 1 1
0.0137000 1.0000000
1 2 2 1 1
0.0339000 1.0000000
1 3 3 1 1
0.0723000 1.0000000
1 4 4 1 1
0.1746000 1.0000000
####################################################################################################
# Bismuth
####################################################################################################
Bi ccGRB-D-q5
2
1 0 1 4 2 2
0.798319617189 -0.5255135348 0.7459532734 0.1527832369 -0.3549566702
0.269545885326 0.9356407105 -2.4282723987 -0.4604534280 1.6813556917
0.910098946987E-01 0.4468651447 1.8527144284 -0.6982267935 -1.3239999143
0.307287233231E-01 -0.0076999294 0.0277825281 0.0126299732 0.0027992087
2 2 2 1 1
0.848634697918E-01 1.0000000000
Bi ccGRB-T-q5
3
1 0 1 5 3 3
2.55151471244 -0.0302142524 0.0838268771 0.8544491911 -0.0004200593 0.0359697011 0.4972435900
0.844435844436 0.5589263092 -0.8896732707 -2.1854873892 0.1488434884 -0.4101671897 -1.8123242721
0.279470030838 -0.9145672198 2.4848838067 0.9067219024 -0.4319510391 1.6932510532 1.0938900911
0.924919265936E-01 -0.4742330166 -1.8309016551 0.6917729925 -0.7214498186 -1.2935909434 -0.1412629996
0.306106399292E-01 0.0077975516 -0.0347858406 -0.9140033832 0.0116002626 -0.0020716806 -0.2878465424
2 2 2 2 2
0.841850199084E-01 1.0000000000 0.0000000000
0.413199758361E-01 0.0000000000 1.0000000000
3 3 3 1 1
0.3164000 1.0000000
Bi ccGRB-Q-q5
4
1 0 1 6 4 4
1.89886186927 0.0655962182 -0.0232670613 0.5685663392 1.3748772302 -0.0085699761 -0.0257302537 -0.2561386506 -1.2185840975
0.872594186659 -0.6423919394 0.4340818758 -3.4407997095 -3.1277915002 0.1807084574 -0.0388178867 1.5446312670 3.7422257945
0.400987890122 0.4700783069 -0.0272417176 7.7901248504 0.7188481761 -0.2204360060 -0.2263962503 -4.2042639521 -3.3123437973
0.184268117394 0.6729181418 -2.6535336218 -7.3101324806 3.4471723935 -0.3585491647 2.1172796145 4.1285448073 1.2203046592
0.846777170191E-01 0.2920266581 2.5894627770 2.6542245754 -5.1135859530 -0.6170458768 -1.9887837416 -1.6615133317 0.4247107300
0.389124057975E-01 -0.0106927681 -0.0735651849 0.1151657810 2.7389534359 0.0301349982 0.0849179889 0.0163530606 -0.6398221140
2 2 2 3 3
0.293578633893 1.0000000000 0.0000000000 0.0000000000
0.795384154124E-01 0.0000000000 1.0000000000 0.0000000000
0.215491142609E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2
0.4803000 1.0000000 0.00000000
0.2006000 0.00000000 1.0000000
4 4 4 1 1
0.4203000 1.0000000
Bi aug-cc-D
3
1 0 0 1 1
0.0317000 1.0000000
1 1 1 1 1
0.0254000 1.0000000
1 2 2 1 1
0.0745000 1.0000000
Bi aug-cc-T
4
1 0 0 1 1
0.0297000 1.0000000
1 1 0 0 2 1
1.76146661 1.08833398
1.58243259 -1.41730069
1 0 0 1 1
0.19651472 1.00000000
2 1 1 2 1
1.03198922 -0.11148736
0.28417051 0.50315209
2 1 1 1 1
0.10001671 1.000000001 1 1 1
0.0276000 1.0000000
1 2 2 1 1
0.0488000 1.0000000
1 3 3 1 1
0.1188000 1.0000000
Bi aug-cc-Q
5
1 0 0 1 1
0.0253000 1.0000000
1 1 1 1 1
0.0183000 1.0000000
1 2 2 1 1
0.0398000 1.0000000
1 3 3 1 1
0.0811000 1.0000000
1 4 4 1 1
0.1800000 1.0000000
####################################################################################################
# Polonium
####################################################################################################
Po ccGRB-D-q6
2
1 0 1 4 2 2
2.86282334365 0.0228289860 -0.0645223513 -0.0020072472 -0.0180962956
0.915564759513 -0.5529892736 0.7219126171 -0.1314992756 0.2822470845
0.292808437070 1.0232252971 -2.2703052882 0.5439881458 -1.5271783550
0.936436007704E-01 0.3612724625 1.8136183591 0.6112050199 1.2865597925
2 2 2 1 1
0.818418884099E-01 1.0000000000
Po ccGRB-T-q6
3
1 0 1 5 3 3
2.21811356015 0.0573578800 -0.0532778859 0.3868551909 0.0037896814 0.0147286561 0.1514680515
0.967265668505 -0.6284236443 0.5392785703 -2.4718588941 -0.1531937094 0.0716577808 -1.0217680863
0.421801160354 0.5392580375 -0.6132883511 6.2332018493 0.2493792399 -0.0830363792 3.3394384959
0.183937282867 0.7325912546 -1.6480936025 -6.3131248145 0.5117722418 -1.5158000851 -3.4836639342
0.802105997060E-01 0.1480430352 2.0458284324 2.5850351755 0.4110299131 1.6649115066 1.4575193912
2 2 2 2 2
0.239903045117 1.0000000000 0.0000000000
0.688969764017E-01 0.0000000000 1.0000000000
3 3 3 1 1
0.3250000 1.0000000
Po ccGRB-Q-q6
4
1 0 1 6 4 4
2.25410659390 -0.0530140988 0.0608034149 -0.3052253789 -1.2896200481 -0.0028896354 -0.0093855858 -0.1208964099 -0.9075826855
0.957460492146 0.6272458581 -0.5926308893 2.0836267314 3.6851453524 0.1522495355 -0.0963859197 0.8738375730 3.1118110303
0.406693541690 -0.5968971 0 0 2 1
1.76146661 1.08833398
1.58243259 -1.41730069
1 0 0 1 1
0.19651472 1.00000000
2 1 1 2 1
1.03198922 -0.11148736
0.28417051 0.50315209
2 1 1 1 1
0.10001671 1.000000001375 0.8520504712 -5.4952705222 -2.5655816821 -0.2748334434 0.1968798657 -3.0451258218 -2.8704052266
0.172748262940 -0.7134503423 1.2903739976 5.6768026825 -0.4642075268 -0.5374078712 1.3304786358 3.2414274329 1.3234258257
0.733770254253E-01 -0.1146317239 -1.9372802150 -2.2908842268 2.4097333110 -0.3718146641 -1.6258450729 -1.3751471546 -0.0153751846
0.311678263424E-01 0.0022200438 0.0522503945 -0.1086098396 -1.6351843094 0.0108528912 0.0373627516 -0.0242901694 -0.3538889218
2 2 2 3 3
0.239605076416 1.0000000000 0.0000000000 0.0000000000
0.688593278232E-01 0.0000000000 1.0000000000 0.0000000000
0.197892594730E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2
0.4894000 1.000000E+00 0.000000E+00
0.2002000 0.000000E+00 1.000000E+00
4 4 4 1 1
0.4074000 1.0000000
Po aug-cc-D
3
1 0 0 1 1
0.0359000 1.0000000
1 1 1 1 1
0.0278000 1.0000000
1 2 2 1 1
0.0895000 1.0000000
Po aug-cc-T
4
1 0 0 1 1
0.0339000 1.0000000
1 1 1 1 1
0.0310000 1.0000000
1 2 2 1 1
0.0578000 1.0000000
1 3 3 1 1
0.1322000 1.0000000
Po aug-cc-Q
5
1 0 0 1 1
0.0274000 1.0000000
1 1 1 1 1
0.0203000 1.0000000
1 2 2 1 1
0.0487000 1.0000000
1 3 3 1 1
0.0887000 1.0000000
1 4 4 1 1
0.1943000 1.0000000
####################################################################################################
# Astatine
####################################################################################################
At ccGRB-D-q7
2
1 0 1 4 2 2
3.22032388391 0.0448144439 -0.0866890762 0.0030892815 -0.0275833891
1.03504227875 -0.6076324207 0.8413249001 -0.1827177870 0.3720410949
0.332672289316 1.0323261306 -2.3795899191 0.5885003030 -1.5937761166
0.106923991754 0.3760643864 1.8431930388 0.5903439891 1.3183511700
2 2 2 1 1
0.841552697620E-01 1.0000000000
At ccGRB-T-q7
3
1 0 1 5 3 3
2.54083899058 0.0847340838 -0.0942746773 0.3857232708 0.0121196312 -0.0025437414 0.1578272134
1.08096763077 -0.6921612353 0.7249418293 -2.4847825473 -0.2129834974 0.1689478340 -1.1209047011
0.459883929322 0.5987046869 -0.9387425285 6.0133469928 0.3145664954 -0.2259203231 3.3177644845
0.195651768313 0.7380509188 -1.2625075362 -6.0548486506 0.5513062275 -1.3196559268 -3.3787351200
0.832375562690E-01 0.1096079215 1.8743392832 2.5228252148 0.3397478643 1.5970657529 1.4194176238
2 2 2 2 2
0.241794947416 1.0000000000 0.0000000000
0.696887004392E-01 0.0000000000 1.0000000000
3 3 3 1 1
0.3719000 1.0000000
At ccGRB-Q-q7
4
1 0 1 6 4 4
2.30946473542 0.1300412523 -0.0818560772 0.0866038903 -1.5252558856 0.0216002372 -0.0354881326 -0.0299611933 -0.6129407553
1.18477003742 -0.6668600154 0.4375834129 -0.5024747768 7.8838836820 -0.1960660271 0.2619054380 -0.0006338219 3.3480606199
0.607794533532 0.1414616430 0.3047629398 -1.0893368065 -17.2197069676 0.0746590969 -0.2783439195 -0.8595970349 -8.1548819056
0.311802445473 0.7208280791 -1.9107969652 6.9367016563 19.2179866457 0.4376136366 -0.1509448781 4.3122183712 9.2857496539
0.159956629485 0.4217345971 -0.1093819245 -9.3492471366 -12.0840235603 0.3524894205 -1.4000517873 -5.5729256263 -5.8804620551
0.820587640912E-01 0.0920082271 1.6576516278 4.3200739395 3.5933356122 0.3151622952 1.8405431409 2.5379332834 1.8164842295
2 2 2 3 3
0.586525086266 1.0000000000 0.0000000000 0.0000000000
0.198801726652 0.0000000000 1.0000000000 0.0000000000
0.673835227946E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2
0.5389000 1.000000E+00 0.000000E+00
0.2287000 0.000000E+00 1.000000E+00
4 4 4 1 1
0.4363000 1.0000000
At aug-cc-D
3
1 0 0 1 1
0.0404000 1.0000000
1 1 1 1 1
0.0313000 1.0000000
1 2 2 1 1
0.1073000 1.0000000
At aug-cc-T
4
1 0 0 1 1
0.0384000 1.0000000
1 1 1 1 1
0.0368000 1.0000000
1 2 2 1 1
0.0686000 1.0000000
1 3 3 1 1
0.1703000 1.0000000
At aug-cc-Q
5
1 0 0 1 1
0.0297000 1.0000000
1 1 1 1 1
0.0229000 1.0000000
1 2 2 1 1
0.0542000 1.0000000
1 3 3 1 1
0.1210000 1.0000000
1 4 4 1 1
0.2217000 1.0000000
################################################################################################
# Radon
################################################################################################
Rn ccGRB-D-q8
2
1 0 1 4 2 2
1.04586118884 -0.5825794811 0.9452429233 0.2006291898 -0.4571107477
0.389104198537 0.9061175193 -2.8512312981 -0.5220211343 1.9106448308
0.144763070793 0.5221250228 2.0308138302 -0.6655711885 -1.5082197469
0.538579299429E-01 -0.0132541872 0.0529887951 0.0197351503 0.0120135711
2 2 2 1 1
0.131519135725 1.0000000000
Rn ccGRB-T-q8
3
1 0 1 5 3 3
3.20875243570 -0.0635446387 0.1604549398 0.8126561618 -0.0085278767 0.0610428126 0.6219184863
1.15275140083 0.6569443876 -1.2199745410 -1.8354368629 0.2014145307 -0.5562862277 -1.9119851123
0.414128487237 -0.8791562258 2.9393839548 0.1826812375 -0.4702121802 1.9191744147 1.0416625810
0.148776573872 -0.5622166914 -1.9725091430 1.5956876583 -0.7091018741 -1.4383204175 0.1338356000
0.534483128187E-01 0.0122270205 -0.0713426593 -1.4091056219 0.0175263675 -0.0030209087 -0.5416586123
2 2 2 1 1
0.131519135725 1.0000000000
3 3 3 1 1
0.4303000 1.0000000
Rn ccGRB-Q-q8
4
1 0 1 6 4 4
2.28269186601 0.1266556127 -0.0313995485 0.9066358852 1.4447829927 0.0246659118 0.0385983790 0.3916822516 1.5523457289
1.13642682962 -0.8432552426 0.3827732581 -5.0654970782 -2.8362808903 -0.2775929142 0.0109498567 -2.3210609771 -4.4367339275
0.565764463570 0.5886558539 0.6167395860 10.6903481018 -1.0499350085 0.3265406626 0.4823379507 5.7458530718 3.6999587593
0.281663033552 0.5589275465 -3.8885955482 -9.5167843269 6.7427372755 0.2804756714 -2.6933330125 -5.5764346912 -0.6694141646
0.140224544979 0.4214887992 3.2470432538 3.1093032677 -8.0122653364 0.6580361863 2.3995596727 2.1862757595 -1.4566426999
0.698100945896E-01 -0.0205642302 -0.0997257901 0.2570952176 3.7585171368 -0.0423697269 -0.1327601725 -0.0156497319 1.2037914955
2 2 2 3 3
0.538198973216 1.0000000000 0.0000000000 0.0000000000
0.128582251913 0.0000000000 1.0000000000 0.0000000000
0.307198570228E-01 0.0000000000 0.0000000000 1.0000000000
3 3 3 2 2
0.5940000 1.0000000 0.00000000
0.2684000 0.00000000 1.0000000
4 4 4 1 1
0.4763000 1.0000000
Rn aug-cc-D
3
1 0 0 1 1
0.0449000 1.0000000
1 1 1 1 1
0.0348000 1.0000000
1 2 2 1 1
0.1251000 1.0000000
Rn aug-cc-T
4
1 0 0 1 1
0.0429000 1.0000000
1 1 1 1 1
0.0426000 1.0000000
1 2 2 1 1
0.0794000 1.0000000
1 3 3 1 1
0.2084000 1.0000000
Rn aug-cc-Q
5
1 0 0 1 1
0.0320000 1.0000000
1 1 1 1 1
0.0255000 1.0000000
1 2 2 1 1
0.0597000 1.0000000
1 3 3 1 1
0.1533000 1.0000000
1 4 4 1 1
0.2491000 1.0000000
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