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Viewing changes to src/basis/libraries/aug-cc-pwcvtz-dk

  • Committer: Package Import Robot
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2012-02-09 20:02:41 UTC
  • mfrom: (1.1.1)
  • Revision ID: package-import@ubuntu.com-20120209200241-jgk03qfsphal4ug2
Tags: 6.1-1
http://bugs.debian.org/632611
https://launchpad.net/bugs/791308
* New upstream release.

[ Michael Banck ]
* debian/patches/02_makefile_flags.patch: Updated.
* debian/patches/02_makefile_flags.patch: Use internal blas and lapack code.
* debian/patches/02_makefile_flags.patch: Define GCC4 for LINUX and LINUX64
  (Closes: #632611 and LP: #791308).
* debian/control (Build-Depends): Added openssh-client.
* debian/rules (USE_SCALAPACK, SCALAPACK): Removed variables (Closes:
  #654658).
* debian/rules (LIBDIR, USE_MPIF4, ARMCI_NETWORK): New variables.
* debian/TODO: New file.
* debian/control (Build-Depends): Removed libblas-dev, liblapack-dev and
  libscalapack-mpi-dev.
* debian/patches/04_show_testsuite_diff_output.patch: New patch, shows the
  diff output for failed tests.
* debian/patches/series: Adjusted.
* debian/testsuite: Optionally run all tests if "all" is passed as option.
* debian/rules: Run debian/testsuite with "all" if DEB_BUILD_OPTIONS
  contains "checkall".

[ Daniel Leidert ]
* debian/control: Used wrap-and-sort. Added Vcs-Svn and Vcs-Browser fields.
  (Priority): Moved to extra according to policy section 2.5.
  (Standards-Version): Bumped to 3.9.2.
  (Description): Fixed a typo.
* debian/watch: Added.
* debian/patches/03_hurd-i386_define_path_max.patch: Added.
  - Define MAX_PATH if not defines to fix FTBFS on hurd.
* debian/patches/series: Adjusted.

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Lines of Context:
src/basis/libraries/aug-cc-pwcvtz-dk
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#  aug-cc-pwCVTZ-DK  EMSL  Basis Set Exchange Library  3/19/10 12:42 PM
 
1
#  aug-cc-pwCVTZ-DK  EMSL  Basis Set Exchange Library  4/15/11 10:04 AM
2
2
# Elements                             References
3
3
# --------                             ----------
4
4
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys., accepted (2005).
8
8
 
9
9
# Elements                             References
10
10
# --------                             ----------
 
11
# H    :  T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
 
12
# He   :  D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
 
13
# B - F:  R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
 
14
# 6796 (1992).
 
15
# Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
11
16
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005)
12
17
# Y Zr Nb Mo Tc Ru Rh Pd      : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
13
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# 
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end
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basis "Zr_aug-cc-pwCVTZ-DK" SPHERICAL
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1080
 
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1083
 
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1087
 
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1089
 
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1090
 
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1091
 
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1092
996
      0.0112000              1.0000000        
1093
997
Zr    P
1094
998
 1026890.0000000             0.0000140             -0.0000060              0.0000020             -0.0000010             -0.0000010             -0.0000010        
1118
1022
Zr    P
1119
1023
      0.6616000              1.0000000        
1120
1024
Zr    P
1121
 
 1026890.0000000             0.0000140             -0.0000060              0.0000020             -0.0000010             -0.0000010             -0.0000010        
1122
 
 166325.0000000              0.0000540             -0.0000220              0.0000080             -0.0000020             -0.0000030             -0.0000050        
1123
 
  37381.9000000              0.0002110             -0.0000860              0.0000300             -0.0000080             -0.0000120             -0.0000200        
1124
 
  10771.6000000              0.0007820             -0.0003200              0.0001130             -0.0000310             -0.0000440             -0.0000730        
1125
 
   3733.5900000              0.0028240             -0.0011590              0.0004080             -0.0001120             -0.0001580             -0.0002750        
1126
 
   1480.4400000              0.0096440             -0.0039830              0.0014030             -0.0003850             -0.0005440             -0.0009030        
1127
 
    646.1670000              0.0299270             -0.0125320              0.0044240             -0.0012160             -0.0017170             -0.0030050        
1128
 
    301.6820000              0.0815930             -0.0350530              0.0124070             -0.0034030             -0.0048120             -0.0079310        
1129
 
    147.5910000              0.1827890             -0.0818230              0.0291180             -0.0080150             -0.0113090             -0.0199890        
1130
 
     74.5800000              0.3108630             -0.1469170              0.0526350             -0.0144450             -0.0204390             -0.0329840        
1131
 
     38.5385000              0.3449150             -0.1665300              0.0599290             -0.0165750             -0.0233420             -0.0444290        
1132
 
     20.2133000              0.1912910             -0.0019580             -0.0065290              0.0022160              0.0029340              0.0152060        
1133
 
     10.6887000              0.0358310              0.3022470             -0.1338850              0.0373230              0.0530020              0.0721590        
1134
 
      5.6538700             -0.0055640              0.4800820             -0.2384410              0.0690390              0.0969350              0.2108560        
1135
 
      2.9595100             -0.0049940              0.2895230             -0.1409390              0.0378250              0.0553000              0.0289350        
1136
 
      1.5093500             -0.0007890              0.0460620              0.2670430             -0.0877260             -0.1263110             -0.1300640        
1137
 
      0.7426710              0.0000320             -0.0010090              0.5264040             -0.2031560             -0.2883080             -1.0529780        
1138
 
      0.3561060              0.0000840             -0.0026480              0.3500400             -0.1411200             -0.2127200              0.8409110        
1139
 
      0.1432030              0.0000050             -0.0002700              0.0607950              0.2623720              0.5617710              1.1121990        
1140
 
      0.0613660              0.0000030             -0.0000550             -0.0035120              0.6031610              0.5907190             -1.1576550        
1141
 
Zr    P
1142
 
      0.0253800              1.0000000        
1143
 
Zr    P
1144
1025
      0.0105000              1.0000000        
1145
1026
Zr    D
1146
1027
   1873.9800000              0.0001650             -0.0000360              0.0000380             -0.0000510        
1163
1044
Zr    D
1164
1045
      0.6138000              1.0000000        
1165
1046
Zr    D
1166
 
   1873.9800000              0.0001650             -0.0000360              0.0000380             -0.0000510        
1167
 
    538.4570000              0.0014760             -0.0003200              0.0003410             -0.0004560        
1168
 
    201.3810000              0.0087010             -0.0018890              0.0020070             -0.0027100        
1169
 
     87.7228000              0.0342520             -0.0074860              0.0079710             -0.0107010        
1170
 
     41.4951000              0.1005890             -0.0221550              0.0235960             -0.0320450        
1171
 
     20.4746000              0.2180290             -0.0483830              0.0516520             -0.0694640        
1172
 
     10.3147000              0.3259560             -0.0698250              0.0737130             -0.0980730        
1173
 
      5.2323700              0.3343750             -0.0662840              0.0681610             -0.0800630        
1174
 
      2.6265600              0.1951030              0.0093450             -0.0221710              0.0548690        
1175
 
      1.2521400              0.0452140              0.1800330             -0.2243400              0.4033390        
1176
 
      0.5665690              0.0018540              0.3375510             -0.4064670              0.4207990        
1177
 
      0.2447510              0.0004680              0.3797130             -0.1230570             -0.7613030        
1178
 
      0.1007930             -0.0001050              0.2816470              0.5401810             -0.3936520        
1179
 
Zr    D
1180
 
      0.0387210              1.0000000        
1181
 
Zr    D
1182
1047
      0.0149000              1.0000000        
1183
1048
Zr    F
1184
1049
      1.4344000              1.0000000        
1187
1052
Zr    F
1188
1053
      0.1873000              1.0000000        
1189
1054
Zr    F
1190
 
      0.7043000              1.0000000        
1191
 
Zr    F
1192
 
      0.1873000              1.0000000        
1193
 
Zr    F
1194
1055
      0.0631000              1.0000000        
1195
1056
Zr    G
1196
1057
      1.2550000              1.0000000        
1197
1058
Zr    G
1198
1059
      0.4157000              1.0000000        
1199
1060
Zr    G
1200
 
      0.4157000              1.0000000        
1201
 
Zr    G
1202
1061
      0.1377000              1.0000000        
1203
1062
end
1204
1063
basis "Nb_aug-cc-pwCVTZ-DK" SPHERICAL
1235
1094
Nb    S
1236
1095
      0.5760000              1.0000000        
1237
1096
Nb    S
1238
 
 148730000.0000000           0.0000410             -0.0000200              0.0000060             -0.0000020              0.0000010              0.0000010              0.0000020        
1239
 
 23767800.0000000            0.0001070             -0.0000530              0.0000160             -0.0000060              0.0000020              0.0000030              0.0000050        
1240
 
 5046420.0000000             0.0002940             -0.0001460              0.0000440             -0.0000170              0.0000050              0.0000090              0.0000130        
1241
 
 1333380.0000000             0.0006750             -0.0003340              0.0001010             -0.0000380              0.0000110              0.0000200              0.0000290        
1242
 
 415571.0000000              0.0014590             -0.0007240              0.0002180             -0.0000830              0.0000230              0.0000420              0.0000640        
1243
 
 146370.0000000              0.0030020             -0.0014930              0.0004510             -0.0001720              0.0000470              0.0000870              0.0001300        
1244
 
  56350.8000000              0.0061330             -0.0030630              0.0009280             -0.0003540              0.0000970              0.0001820              0.0002750        
1245
 
  23127.9000000              0.0126210             -0.0063440              0.0019290             -0.0007350              0.0002030              0.0003670              0.0005450        
1246
 
   9940.2500000              0.0264740             -0.0134640              0.0041300             -0.0015720              0.0004330              0.0008210              0.0012510        
1247
 
   4420.8100000              0.0558980             -0.0289990              0.0089920             -0.0034260              0.0009450              0.0016860              0.0024790        
1248
 
   2019.8800000              0.1142690             -0.0616640              0.0196400             -0.0074620              0.0020560              0.0039570              0.0060800        
1249
 
    944.6900000              0.2081040             -0.1212130              0.0402340             -0.0153020              0.0042220              0.0073850              0.0107370        
1250
 
    451.6810000              0.2936160             -0.1998810              0.0722700             -0.0273680              0.0075480              0.0150090              0.0234840        
1251
 
    220.7490000              0.2517500             -0.2214680              0.0891500             -0.0340370              0.0094170              0.0147870              0.0200450        
1252
 
    110.2620000              0.0988110             -0.0490010              0.0173520             -0.0064790              0.0017690              0.0096260              0.0199520        
1253
 
     56.2091000              0.0565980              0.3425590             -0.2402570              0.0956110             -0.0266170             -0.0641220             -0.1102060        
1254
 
     29.1336000              0.0730030              0.5252470             -0.4991280              0.2170360             -0.0612000             -0.0833920             -0.1055590        
1255
 
     15.2394000              0.0313210              0.2316160             -0.2448270              0.1058950             -0.0298710             -0.1175960             -0.2244700        
1256
 
      7.9473000              0.0093030              0.0391050              0.4815720             -0.2639330              0.0768170              0.2639850              0.5229320        
1257
 
      4.0572900              0.0079850              0.0199740              0.7099620             -0.6715680              0.2140280              0.2260250              0.2652400        
1258
 
      1.9768800              0.0018860              0.0043170              0.1650660             -0.1085610              0.0285210              0.3977440              0.7120250        
1259
 
      0.9521430             -0.0000610             -0.0002310              0.0016990              0.7849520             -0.3245640             -1.4946160             -3.7592960        
1260
 
      0.4336490              0.0000100             -0.0000460              0.0027620              0.5342750             -0.3700090              0.2297770              3.7656100        
1261
 
      0.1145890             -0.0000100             -0.0000230             -0.0003210              0.0397640              0.2587600              2.4372080             -1.0027180        
1262
 
      0.0584420              0.0000070              0.0000130              0.0002510             -0.0144210              0.6441050             -1.5738370             -1.4369880        
1263
 
Nb    S
1264
 
      0.0261710              1.0000000        
1265
 
Nb    S
1266
1097
      0.0117000              1.0000000        
1267
1098
Nb    P
1268
1099
 1081950.0000000             0.0000150             -0.0000060              0.0000020             -0.0000010             -0.0000010             -0.0000010        
1292
1123
Nb    P
1293
1124
      0.7293000              1.0000000        
1294
1125
Nb    P
1295
 
 1081950.0000000             0.0000150             -0.0000060              0.0000020             -0.0000010             -0.0000010             -0.0000010        
1296
 
 178505.0000000              0.0000550             -0.0000230              0.0000080             -0.0000020             -0.0000030             -0.0000050        
1297
 
  40400.2000000              0.0002130             -0.0000880              0.0000320             -0.0000090             -0.0000130             -0.0000210        
1298
 
  11646.1000000              0.0007810             -0.0003230              0.0001170             -0.0000320             -0.0000470             -0.0000770        
1299
 
   4025.9500000              0.0027980             -0.0011610              0.0004210             -0.0001160             -0.0001710             -0.0002860        
1300
 
   1590.7600000              0.0095200             -0.0039790              0.0014440             -0.0003980             -0.0005830             -0.0009390        
1301
 
    692.1700000              0.0295350             -0.0125140              0.0045510             -0.0012590             -0.0018480             -0.0031050        
1302
 
    322.4500000              0.0806560             -0.0350620              0.0127820             -0.0035260             -0.0051640             -0.0082690        
1303
 
    157.5390000              0.1812980             -0.0820970              0.0301060             -0.0083400             -0.0122450             -0.0207510        
1304
 
     79.5406000              0.3098780             -0.1482120              0.0547220             -0.0151020             -0.0221060             -0.0348160        
1305
 
     41.0712000              0.3460410             -0.1690290              0.0627290             -0.0174760             -0.0257350             -0.0463250        
1306
 
     21.5218000              0.1933500             -0.0035330             -0.0065180              0.0023180              0.0035940              0.0147710        
1307
 
     11.3695000              0.0364850              0.3067500             -0.1412030              0.0396640              0.0576340              0.0803410        
1308
 
      6.0122400             -0.0053490              0.4848860             -0.2524050              0.0740170              0.1096990              0.2209270        
1309
 
      3.1533300             -0.0047070              0.2827780             -0.1357600              0.0359800              0.0520880              0.0334430        
1310
 
      1.6193400             -0.0007060              0.0428690              0.2922750             -0.0977950             -0.1418920             -0.2002930        
1311
 
      0.8011640              0.0000120             -0.0004370              0.5296340             -0.2127080             -0.3298490             -1.0346950        
1312
 
      0.3849500              0.0000720             -0.0022680              0.3314770             -0.1204140             -0.1568540              0.9987380        
1313
 
      0.1534890              0.0000010             -0.0001410              0.0542130              0.2917430              0.6292060              0.9322770        
1314
 
      0.0654720              0.0000030             -0.0000700             -0.0034560              0.5912140              0.5198610             -1.1496270        
1315
 
Nb    P
1316
 
      0.0270960              1.0000000        
1317
 
Nb    P
1318
1126
      0.0112000              1.0000000        
1319
1127
Nb    D
1320
1128
   2047.1800000              0.0001570             -0.0000380              0.0000390             -0.0000570        
1337
1145
Nb    D
1338
1146
      0.7381000              1.0000000        
1339
1147
Nb    D
1340
 
   2047.1800000              0.0001570             -0.0000380              0.0000390             -0.0000570        
1341
 
    599.8590000              0.0013530             -0.0003270              0.0003390             -0.0004800        
1342
 
    224.1360000              0.0081000             -0.0019570              0.0020300             -0.0029260        
1343
 
     97.1815000              0.0325480             -0.0079200              0.0082370             -0.0117090        
1344
 
     45.9133000              0.0965810             -0.0236740              0.0246380             -0.0358010        
1345
 
     22.7242000              0.2118530             -0.0524380              0.0547380             -0.0780390        
1346
 
     11.5075000              0.3227170             -0.0771350              0.0794650             -0.1128190        
1347
 
      5.8693800              0.3378230             -0.0748630              0.0746190             -0.0870670        
1348
 
      2.9685200              0.2005590              0.0085390             -0.0244160              0.0687310        
1349
 
      1.4328500              0.0475920              0.1936060             -0.2434820              0.4755960        
1350
 
      0.6629510              0.0021660              0.3516780             -0.4058840              0.3420330        
1351
 
      0.2940320              0.0004910              0.3741950             -0.0692540             -0.8311780        
1352
 
      0.1239340             -0.0001120              0.2573040              0.5462220             -0.2779220        
1353
 
Nb    D
1354
 
      0.0483960              1.0000000        
1355
 
Nb    D
1356
1148
      0.0189000              1.0000000        
1357
1149
Nb    F
1358
1150
      1.7043000              1.0000000        
1361
1153
Nb    F
1362
1154
      0.2533000              1.0000000        
1363
1155
Nb    F
1364
 
      0.9219000              1.0000000        
1365
 
Nb    F
1366
 
      0.2533000              1.0000000        
1367
 
Nb    F
1368
1156
      0.0921000              1.0000000        
1369
1157
Nb    G
1370
1158
      1.5560000              1.0000000        
1371
1159
Nb    G
1372
1160
      0.5817000              1.0000000        
1373
1161
Nb    G
1374
 
      0.5817000              1.0000000        
1375
 
Nb    G
1376
1162
      0.2175000              1.0000000        
1377
1163
end
1378
1164
basis "Mo_aug-cc-pwCVTZ-DK" SPHERICAL
1409
1195
Mo    S
1410
1196
      0.6522000              1.0000000        
1411
1197
Mo    S
1412
 
 162227000.0000000           0.0000430             -0.0000170              0.0000060             -0.0000020              0.0000010              0.0000010              0.0000020        
1413
 
 25688100.0000000            0.0001130             -0.0000460              0.0000160             -0.0000060              0.0000020              0.0000030              0.0000050        
1414
 
 5428430.0000000             0.0003120             -0.0001270              0.0000450             -0.0000180              0.0000050              0.0000090              0.0000140        
1415
 
 1432080.0000000             0.0007130             -0.0002900              0.0001040             -0.0000400              0.0000110              0.0000210              0.0000320        
1416
 
 446571.0000000              0.0015320             -0.0006250              0.0002230             -0.0000870              0.0000240              0.0000450              0.0000690        
1417
 
 157565.0000000              0.0031310             -0.0012800              0.0004580             -0.0001780              0.0000490              0.0000910              0.0001400        
1418
 
  60800.4000000              0.0063490             -0.0026090              0.0009350             -0.0003640              0.0000990              0.0001890              0.0002920        
1419
 
  25011.8000000              0.0129570             -0.0053630              0.0019260             -0.0007510              0.0002050              0.0003780              0.0005780        
1420
 
  10771.0000000              0.0269590             -0.0113070              0.0040900             -0.0015920              0.0004350              0.0008380              0.0013010        
1421
 
   4796.8400000              0.0565710             -0.0242550              0.0088380             -0.0034440              0.0009410              0.0017090              0.0026000        
1422
 
   2193.2000000              0.1154950             -0.0517120              0.0192220             -0.0074690              0.0020390              0.0039900              0.0062270        
1423
 
   1025.7600000              0.2118170             -0.1029860              0.0394110             -0.0153240              0.0041890              0.0074660              0.0112900        
1424
 
    490.1640000              0.3050670             -0.1749000              0.0713080             -0.0276010              0.0075440              0.0152260              0.0240220        
1425
 
    239.3290000              0.2726880             -0.2038080              0.0899960             -0.0350830              0.0096130              0.0155120              0.0226650        
1426
 
    119.4130000              0.1085990             -0.0524740              0.0229770             -0.0088450              0.0024130              0.0107860              0.0198790        
1427
 
     60.8193000              0.0311930              0.3315870             -0.2304730              0.0935010             -0.0258250             -0.0632730             -0.1063440        
1428
 
     31.5113000              0.0337550              0.5329750             -0.5003740              0.2216680             -0.0619260             -0.0871520             -0.1260250        
1429
 
     16.4919000              0.0144760              0.2456630             -0.2664810              0.1190100             -0.0334550             -0.1252170             -0.2195240        
1430
 
      8.6161400              0.0066790              0.0418160              0.4671500             -0.2618900              0.0758980              0.2657180              0.4965450        
1431
 
      4.4141500              0.0068920              0.0205410              0.7226830             -0.6954170              0.2199000              0.2413300              0.3930060        
1432
 
      2.1627000              0.0017280              0.0045370              0.1735690             -0.1131260              0.0297750              0.4142440              0.5776010        
1433
 
      1.0461000             -0.0000530             -0.0002940              0.0018230              0.7962080             -0.3303870             -1.5497140             -3.7540260        
1434
 
      0.4762780              0.0000120             -0.0001050              0.0025560              0.5331810             -0.3598590              0.2795180              3.8634390        
1435
 
      0.1268570             -0.0000100             -0.0000250             -0.0003390              0.0387520              0.2478020              2.3193200             -1.2209960        
1436
 
      0.0638610              0.0000060              0.0000120              0.0002540             -0.0137460              0.6410330             -1.4392150             -1.1453990        
1437
 
Mo    S
1438
 
      0.0281070              1.0000000        
1439
 
Mo    S
1440
1198
      0.0124000              1.0000000        
1441
1199
Mo    P
1442
1200
 1206380.0000000             0.0000150             -0.0000060              0.0000020              0.0000010             -0.0000010             -0.0000020        
1466
1224
Mo    P
1467
1225
      0.8168000              1.0000000        
1468
1226
Mo    P
1469
 
 1206380.0000000             0.0000150             -0.0000060              0.0000020              0.0000010             -0.0000010             -0.0000020        
1470
 
 200084.0000000              0.0000550             -0.0000230              0.0000080              0.0000020             -0.0000040             -0.0000060        
1471
 
  45281.8000000              0.0002070             -0.0000870              0.0000320              0.0000090             -0.0000140             -0.0000220        
1472
 
  13010.1000000              0.0007480             -0.0003160              0.0001160              0.0000320             -0.0000490             -0.0000780        
1473
 
   4474.9900000              0.0026550             -0.0011260              0.0004140              0.0001130             -0.0001750             -0.0002890        
1474
 
   1758.5000000              0.0090060             -0.0038440              0.0014130              0.0003870             -0.0005950             -0.0009480        
1475
 
    761.2450000              0.0280320             -0.0121250              0.0044670              0.0012260             -0.0018950             -0.0031370        
1476
 
    353.1500000              0.0771040             -0.0341830              0.0126280              0.0034590             -0.0053190             -0.0084320        
1477
 
    172.0400000              0.1752570             -0.0808960              0.0300720              0.0082700             -0.0127850             -0.0213280        
1478
 
     86.7370000              0.3039310             -0.1480080              0.0554390              0.0151950             -0.0233360             -0.0364610        
1479
 
     44.7887000              0.3475700             -0.1740180              0.0656020              0.0181410             -0.0282080             -0.0495890        
1480
 
     23.5044000              0.2025980             -0.0169970             -0.0014620             -0.0008960              0.0018820              0.0115670        
1481
 
     12.4520000              0.0425910              0.2938150             -0.1396540             -0.0390370              0.0591650              0.0832840        
1482
 
      6.6120500             -0.0028980              0.4869490             -0.2601410             -0.0757210              0.1192730              0.2325200        
1483
 
      3.4870300             -0.0036770              0.2947520             -0.1484840             -0.0397200              0.0589200              0.0500170        
1484
 
      1.8033000             -0.0005880              0.0473630              0.2907740              0.0976010             -0.1483110             -0.2401780        
1485
 
      0.8939430              0.0000180             -0.0003780              0.5350980              0.2133040             -0.3626210             -1.0327420        
1486
 
      0.4285930              0.0000700             -0.0023640              0.3336620              0.1173450             -0.1214220              1.0666440        
1487
 
      0.1701960              0.0000020             -0.0001630              0.0538120             -0.2870540              0.6465160              0.8318460        
1488
 
      0.0716650              0.0000020             -0.0000630             -0.0033760             -0.5891390              0.4914620             -1.1222900        
1489
 
Mo    P
1490
 
      0.0292390              1.0000000        
1491
 
Mo    P
1492
1227
      0.0119000              1.0000000        
1493
1228
Mo    D
1494
1229
   2176.1800000              0.0001630             -0.0000420              0.0000430             -0.0000640        
1511
1246
Mo    D
1512
1247
      0.8182000              1.0000000        
1513
1248
Mo    D
1514
 
   2176.1800000              0.0001630             -0.0000420              0.0000430             -0.0000640        
1515
 
    623.7920000              0.0014450             -0.0003760              0.0003800             -0.0005580        
1516
 
    231.7980000              0.0086280             -0.0022460              0.0022850             -0.0033850        
1517
 
    100.5040000              0.0344030             -0.0090320              0.0091540             -0.0134850        
1518
 
     47.5065000              0.1016110             -0.0268800              0.0274530             -0.0410260        
1519
 
     23.5103000              0.2202730             -0.0588460              0.0598630             -0.0885620        
1520
 
     11.9078000              0.3299860             -0.0847910              0.0857070             -0.1236640        
1521
 
      6.0820200              0.3348450             -0.0784200              0.0730670             -0.0878110        
1522
 
      3.0807100              0.1856540              0.0257280             -0.0421480              0.1169900        
1523
 
      1.4852500              0.0393380              0.2293670             -0.2892500              0.5726770        
1524
 
      0.6892400              0.0014100              0.3725650             -0.3951860              0.1386100        
1525
 
      0.3073880              0.0004510              0.3577360              0.0520610             -0.9149480        
1526
 
      0.1305320             -0.0000990              0.2187660              0.5781250              0.0060120        
1527
 
Mo    D
1528
 
      0.0512460              1.0000000        
1529
 
Mo    D
1530
1249
      0.0201000              1.0000000        
1531
1250
Mo    F
1532
1251
      1.9595000              1.0000000        
1535
1254
Mo    F
1536
1255
      0.3136000              1.0000000        
1537
1256
Mo    F
1538
 
      1.1156000              1.0000000        
1539
 
Mo    F
1540
 
      0.3136000              1.0000000        
1541
 
Mo    F
1542
1257
      0.1190000              1.0000000        
1543
1258
Mo    G
1544
1259
      1.8095000              1.0000000        
1545
1260
Mo    G
1546
1261
      0.7188000              1.0000000        
1547
1262
Mo    G
1548
 
      0.7188000              1.0000000        
1549
 
Mo    G
1550
1263
      0.2855000              1.0000000        
1551
1264
end
1552
1265
basis "Tc_aug-cc-pwCVTZ-DK" SPHERICAL
1583
1296
Tc    S
1584
1297
      0.7437000              1.0000000        
1585
1298
Tc    S
1586
 
 178961000.0000000           0.0000430             -0.0000190              0.0000060             -0.0000030              0.0000010              0.0000010              0.0000020        
1587
 
 28148200.0000000            0.0001140             -0.0000490              0.0000170             -0.0000070              0.0000020              0.0000030              0.0000050        
1588
 
 5914010.0000000             0.0003140             -0.0001350              0.0000460             -0.0000180              0.0000050              0.0000090              0.0000150        
1589
 
 1552760.0000000             0.0007180             -0.0003090              0.0001060             -0.0000420              0.0000110              0.0000220              0.0000330        
1590
 
 482395.0000000              0.0015410             -0.0006650              0.0002290             -0.0000910              0.0000240              0.0000470              0.0000720        
1591
 
 169737.0000000              0.0031420             -0.0013590              0.0004680             -0.0001850              0.0000500              0.0000950              0.0001460        
1592
 
  65376.0000000              0.0063430             -0.0027560              0.0009530             -0.0003770              0.0001010              0.0001960              0.0003030        
1593
 
  26865.3000000              0.0128650             -0.0056310              0.0019510             -0.0007720              0.0002070              0.0003890              0.0006030        
1594
 
  11564.1000000              0.0265800             -0.0117810              0.0041130             -0.0016260              0.0004350              0.0008580              0.0013250        
1595
 
   5150.3200000              0.0553900             -0.0250750              0.0088260             -0.0034910              0.0009350              0.0017310              0.0026850        
1596
 
   2355.6900000              0.1125490             -0.0530900              0.0191010             -0.0075330              0.0020160              0.0040390              0.0062370        
1597
 
   1102.3400000              0.2063370             -0.1052320              0.0390900             -0.0154220              0.0041320              0.0074900              0.0116520        
1598
 
    527.0590000              0.2990520             -0.1783810              0.0709630             -0.0278620              0.0074660              0.0154580              0.0238440        
1599
 
    257.4680000              0.2719330             -0.2095460              0.0909350             -0.0359250              0.0096460              0.0157540              0.0248310        
1600
 
    128.5040000              0.1126190             -0.0629670              0.0274540             -0.0107650              0.0028900              0.0122800              0.0182700        
1601
 
     65.4587000              0.0375590              0.3179020             -0.2234740              0.0918410             -0.0248900             -0.0635560             -0.0979380        
1602
 
     33.9144000              0.0437580              0.5332110             -0.5028100              0.2257930             -0.0618080             -0.0871020             -0.1470280        
1603
 
     17.7481000              0.0196590              0.2551560             -0.2858970              0.1309140             -0.0362310             -0.1366610             -0.1982040        
1604
 
      9.2726700              0.0081340              0.0449990              0.4598010             -0.2642190              0.0754020              0.2761530              0.4388850        
1605
 
      4.7523800              0.0081610              0.0227030              0.7330610             -0.7202240              0.2236020              0.2425900              0.5325560        
1606
 
      2.3310300              0.0020330              0.0049700              0.1760240             -0.1028710              0.0248900              0.4418520              0.4184560        
1607
 
      1.1301700             -0.0000570             -0.0002370              0.0021870              0.8117620             -0.3329940             -1.6460860             -3.6812570        
1608
 
      0.5131080              0.0000130             -0.0000920              0.0024930              0.5218420             -0.3418400              0.4232050              3.8999050        
1609
 
      0.1304190             -0.0000100             -0.0000180             -0.0002820              0.0351890              0.2850890              2.2050540             -1.5926540        
1610
 
      0.0638980              0.0000070              0.0000080              0.0002220             -0.0127690              0.6232290             -1.4702530             -0.6172010        
1611
 
Tc    S
1612
 
      0.0284770              1.0000000        
1613
 
Tc    S
1614
1299
      0.0127000              1.0000000        
1615
1300
Tc    P
1616
1301
 1341110.0000000             0.0000150             -0.0000060              0.0000020             -0.0000010             -0.0000010             -0.0000020        
1640
1325
Tc    P
1641
1326
      0.8939000              1.0000000        
1642
1327
Tc    P
1643
 
 1341110.0000000             0.0000150             -0.0000060              0.0000020             -0.0000010             -0.0000010             -0.0000020        
1644
 
 223449.0000000              0.0000540             -0.0000230              0.0000090             -0.0000020             -0.0000040             -0.0000060        
1645
 
  50289.1000000              0.0002060             -0.0000850              0.0000330             -0.0000090             -0.0000140             -0.0000230        
1646
 
  14301.8000000              0.0007400             -0.0003070              0.0001170             -0.0000320             -0.0000510             -0.0000820        
1647
 
   4864.9100000              0.0026260             -0.0010940              0.0004190             -0.0001130             -0.0001840             -0.0002990        
1648
 
   1893.2600000              0.0089310             -0.0037460              0.0014340             -0.0003850             -0.0006260             -0.0009910        
1649
 
    813.7200000              0.0278940             -0.0118550              0.0045490             -0.0012240             -0.0020040             -0.0032650        
1650
 
    375.8210000              0.0769050             -0.0335210              0.0128910             -0.0034600             -0.0056270             -0.0088730        
1651
 
    182.6910000              0.1751450             -0.0795270              0.0307600             -0.0082870             -0.0135870             -0.0222830        
1652
 
     92.0455000              0.3045590             -0.1460930              0.0568800             -0.0152770             -0.0247950             -0.0386770        
1653
 
     47.5245000              0.3498630             -0.1725010              0.0675890             -0.0183080             -0.0302750             -0.0517820        
1654
 
     24.9323000              0.2044260             -0.0163100             -0.0012950              0.0008390              0.0022220              0.0107390        
1655
 
     13.1975000              0.0401360              0.2987230             -0.1455070              0.0399270              0.0637270              0.0937030        
1656
 
      7.0011400             -0.0078320              0.4925100             -0.2719500              0.0775620              0.1306480              0.2422200        
1657
 
      3.6931800             -0.0064270              0.2883970             -0.1411130              0.0366150              0.0554210              0.0577850        
1658
 
      1.9177400             -0.0009580              0.0435590              0.3140090             -0.1039740             -0.1678540             -0.3227350        
1659
 
      0.9528720              0.0000480             -0.0007580              0.5364510             -0.2105780             -0.3953770             -1.0029390        
1660
 
      0.4573390              0.0001060             -0.0025530              0.3167580             -0.1018400             -0.0513970              1.2167690        
1661
 
      0.1805310              0.0000040             -0.0001370              0.0478290              0.2924190              0.6680980              0.6344150        
1662
 
      0.0752910              0.0000030             -0.0000690             -0.0030480              0.5825860              0.4465640             -1.0760190        
1663
 
Tc    P
1664
 
      0.0304790              1.0000000        
1665
 
Tc    P
1666
1328
      0.0123000              1.0000000        
1667
1329
Tc    D
1668
1330
   2481.8700000              0.0001470             -0.0000400              0.0000400             -0.0000630        
1685
1347
Tc    D
1686
1348
      0.9486000              1.0000000        
1687
1349
Tc    D
1688
 
   2481.8700000              0.0001470             -0.0000400              0.0000400             -0.0000630        
1689
 
    697.0580000              0.0013290             -0.0003670              0.0003580             -0.0005610        
1690
 
    257.4370000              0.0079720             -0.0022000              0.0021620             -0.0034270        
1691
 
    111.6320000              0.0320700             -0.0089220              0.0087300             -0.0137590        
1692
 
     52.8611000              0.0959310             -0.0269030              0.0265440             -0.0424820        
1693
 
     26.2047000              0.2127570             -0.0603340              0.0593390             -0.0941600        
1694
 
     13.2981000              0.3266690             -0.0893810              0.0873960             -0.1349860        
1695
 
      6.8185100              0.3388620             -0.0847870              0.0756220             -0.0964510        
1696
 
      3.4826200              0.1933480              0.0209990             -0.0335180              0.1169460        
1697
 
      1.7064600              0.0433620              0.2292420             -0.2818520              0.6181420        
1698
 
      0.8045800              0.0020080              0.3731980             -0.3974720              0.1134760        
1699
 
      0.3630130              0.0004560              0.3559500              0.0432450             -0.9378260        
1700
 
      0.1545410             -0.0000580              0.2172430              0.5763730              0.0451100        
1701
 
Tc    D
1702
 
      0.0602240              1.0000000        
1703
 
Tc    D
1704
1350
      0.0235000              1.0000000        
1705
1351
Tc    F
1706
1352
      2.2152000              1.0000000        
1709
1355
Tc    F
1710
1356
      0.3737000              1.0000000        
1711
1357
Tc    F
1712
 
      1.3052000              1.0000000        
1713
 
Tc    F
1714
 
      0.3737000              1.0000000        
1715
 
Tc    F
1716
1358
      0.1460000              1.0000000        
1717
1359
Tc    G
1718
1360
      2.0514000              1.0000000        
1719
1361
Tc    G
1720
1362
      0.8539000              1.0000000        
1721
1363
Tc    G
1722
 
      0.8539000              1.0000000        
1723
 
Tc    G
1724
1364
      0.3554000              1.0000000        
1725
1365
end
1726
1366
basis "Ru_aug-cc-pwCVTZ-DK" SPHERICAL
1757
1397
Ru    S
1758
1398
      0.8599000              1.0000000        
1759
1399
Ru    S
1760
 
 192708000.0000000           0.0000430             -0.0000220              0.0000070             -0.0000030              0.0000010              0.0000010              0.0000020        
1761
 
 30168800.0000000            0.0001140             -0.0000570              0.0000180             -0.0000070              0.0000020              0.0000040              0.0000050        
1762
 
 6339070.0000000             0.0003130             -0.0001560              0.0000480             -0.0000190              0.0000050              0.0000100              0.0000150        
1763
 
 1668940.0000000             0.0007100             -0.0003550              0.0001100             -0.0000440              0.0000120              0.0000240              0.0000340        
1764
 
 520455.0000000              0.0015130             -0.0007580              0.0002340             -0.0000940              0.0000250              0.0000510              0.0000720        
1765
 
 183800.0000000              0.0030630             -0.0015390              0.0004760             -0.0001910              0.0000500              0.0001020              0.0001470        
1766
 
  70986.5000000              0.0061410             -0.0030990              0.0009620             -0.0003850              0.0001010              0.0002090              0.0002990        
1767
 
  29211.0000000              0.0123760             -0.0062850              0.0019580             -0.0007830              0.0002070              0.0004130              0.0005990        
1768
 
  12572.0000000              0.0254270             -0.0130610              0.0041060             -0.0016400              0.0004320              0.0009030              0.0012830        
1769
 
   5590.3500000              0.0527840             -0.0276330              0.0087800             -0.0035080              0.0009250              0.0018220              0.0026640        
1770
 
   2549.9300000              0.1071880             -0.0582250              0.0189830             -0.0075650              0.0019940              0.0042320              0.0059650        
1771
 
   1189.0600000              0.1971680             -0.1149260              0.0389780             -0.0155340              0.0040990              0.0079160              0.0117050        
1772
 
    566.3840000              0.2875370             -0.1935060              0.0712210             -0.0282560              0.0074550              0.0163240              0.0226950        
1773
 
    275.7140000              0.2633660             -0.2260240              0.0925470             -0.0369270              0.0097680              0.0171370              0.0267800        
1774
 
    137.2420000              0.1126640             -0.0751900              0.0306350             -0.0121770              0.0032110              0.0133870              0.0143220        
1775
 
     69.8096000              0.0551880              0.3072190             -0.2207380              0.0918450             -0.0244990             -0.0661850             -0.0845700        
1776
 
     36.1751000              0.0735220              0.5283130             -0.5059410              0.2302230             -0.0621450             -0.0942920             -0.1692620        
1777
 
     18.9686000              0.0345760              0.2587270             -0.2986110              0.1396390             -0.0380230             -0.1476670             -0.1546610        
1778
 
      9.9474900              0.0113210              0.0479550              0.4492940             -0.2641930              0.0742580              0.2896810              0.3409410        
1779
 
      5.1249000              0.0102330              0.0251360              0.7395890             -0.7396320              0.2271880              0.2757290              0.6767680        
1780
 
      2.5290800              0.0025890              0.0057370              0.1826020             -0.1040900              0.0232510              0.4451830              0.2555380        
1781
 
      1.2282400             -0.0000550             -0.0001660              0.0034490              0.8185660             -0.3313700             -1.7607630             -3.5119980        
1782
 
      0.5576660              0.0000190             -0.0000400              0.0029330              0.5210750             -0.3331680              0.5554240              3.7906500        
1783
 
      0.1412190             -0.0000110             -0.0000170             -0.0002380              0.0347060              0.2761890              2.0537870             -1.5455260        
1784
 
      0.0677970              0.0000070              0.0000090              0.0002020             -0.0119300              0.6217720             -1.3630430             -0.6554390        
1785
 
Ru    S
1786
 
      0.0299500              1.0000000        
1787
 
Ru    S
1788
1400
      0.0132000              1.0000000        
1789
1401
Ru    P
1790
1402
 1452000.0000000             0.0000160             -0.0000070              0.0000030             -0.0000010             -0.0000010             -0.0000020        
1814
1426
Ru    P
1815
1427
      0.9728000              1.0000000        
1816
1428
Ru    P
1817
 
 1452000.0000000             0.0000160             -0.0000070              0.0000030             -0.0000010             -0.0000010             -0.0000020        
1818
 
 242440.0000000              0.0000550             -0.0000230              0.0000090             -0.0000020             -0.0000040             -0.0000060        
1819
 
  54514.6000000              0.0002070             -0.0000870              0.0000340             -0.0000090             -0.0000160             -0.0000240        
1820
 
  15468.7000000              0.0007370             -0.0003110              0.0001210             -0.0000310             -0.0000560             -0.0000860        
1821
 
   5248.3500000              0.0025880             -0.0010960              0.0004250             -0.0001090             -0.0001990             -0.0003100        
1822
 
   2037.6900000              0.0087400             -0.0037280              0.0014470             -0.0003710             -0.0006690             -0.0010280        
1823
 
    874.0680000              0.0272330             -0.0117680              0.0045760             -0.0011790             -0.0021410             -0.0033530        
1824
 
    403.0030000              0.0752290             -0.0333290              0.0129940             -0.0033370             -0.0060000             -0.0092050        
1825
 
    195.5710000              0.1724010             -0.0795170              0.0311910             -0.0080470             -0.0146490             -0.0230360        
1826
 
     98.3394000              0.3026450             -0.1474680              0.0582600             -0.0149740             -0.0268340             -0.0409390        
1827
 
     50.6490000              0.3516500             -0.1762520              0.0701040             -0.0181950             -0.0335550             -0.0542620        
1828
 
     26.4932000              0.2078440             -0.0196990             -0.0003640              0.0006240              0.0026000              0.0090420        
1829
 
     13.9803000              0.0417110              0.3033190             -0.1519670              0.0399400              0.0699410              0.1061360        
1830
 
      7.3979000             -0.0064740              0.4980940             -0.2839930              0.0778640              0.1473520              0.2503260        
1831
 
      3.9002600             -0.0054520              0.2815930             -0.1329090              0.0321270              0.0507380              0.0712790        
1832
 
      2.0320700             -0.0007630              0.0404230              0.3370420             -0.1072560             -0.1932550             -0.4298390        
1833
 
      1.0086100              0.0000240             -0.0003950              0.5386410             -0.2039290             -0.4491210             -0.9502270        
1834
 
      0.4819550              0.0000870             -0.0022270              0.2994580             -0.0832740              0.0579430              1.4174230        
1835
 
      0.1850400             -0.0000010             -0.0000530              0.0409390              0.3000320              0.7129020              0.3255950        
1836
 
      0.0762420              0.0000030             -0.0000720             -0.0031450              0.5736740              0.3585830             -1.0012110        
1837
 
Ru    P
1838
 
      0.0306540              1.0000000        
1839
 
Ru    P
1840
1429
      0.0123000              1.0000000        
1841
1430
Ru    D
1842
1431
   2542.3500000              0.0001550             -0.0000450              0.0000440             -0.0000680        
1859
1448
Ru    D
1860
1449
      1.0637000              1.0000000        
1861
1450
Ru    D
1862
 
   2542.3500000              0.0001550             -0.0000450              0.0000440             -0.0000680        
1863
 
    743.0080000              0.0012990             -0.0003750              0.0003680             -0.0005600        
1864
 
    276.9520000              0.0077890             -0.0022530              0.0022170             -0.0034280        
1865
 
    119.6690000              0.0319190             -0.0093050              0.0091350             -0.0139950        
1866
 
     56.3448000              0.0967720             -0.0284640              0.0281380             -0.0439260        
1867
 
     27.8568000              0.2147630             -0.0638600              0.0630960             -0.0976020        
1868
 
     14.1591000              0.3281110             -0.0941660              0.0920460             -0.1382830        
1869
 
      7.2956800              0.3375300             -0.0878080              0.0779820             -0.0910010        
1870
 
      3.7509000              0.1893340              0.0272670             -0.0415170              0.1225150        
1871
 
      1.8552600              0.0417930              0.2411360             -0.3024460              0.6496760        
1872
 
      0.8820590              0.0021340              0.3760150             -0.3908460              0.0300890        
1873
 
      0.4006220              0.0005090              0.3479190              0.0893140             -0.9156450        
1874
 
      0.1713310              0.0000170              0.2077240              0.5664890              0.0780680        
1875
 
Ru    D
1876
 
      0.0668650              1.0000000        
1877
 
Ru    D
1878
1451
      0.0261000              1.0000000        
1879
1452
Ru    F
1880
1453
      2.4761000              1.0000000        
1883
1456
Ru    F
1884
1457
      0.4386000              1.0000000        
1885
1458
Ru    F
1886
 
      1.5074000              1.0000000        
1887
 
Ru    F
1888
 
      0.4386000              1.0000000        
1889
 
Ru    F
1890
1459
      0.1757000              1.0000000        
1891
1460
Ru    G
1892
1461
      2.3080000              1.0000000        
1893
1462
Ru    G
1894
1463
      1.0050000              1.0000000        
1895
1464
Ru    G
1896
 
      1.0050000              1.0000000        
1897
 
Ru    G
1898
1465
      0.4376000              1.0000000        
1899
1466
end
1900
1467
basis "Rh_aug-cc-pwCVTZ-DK" SPHERICAL
1931
1498
Rh    S
1932
1499
      0.9693000              1.0000000        
1933
1500
Rh    S
1934
 
 213061000.0000000           0.0000410             -0.0000260              0.0000070             -0.0000030              0.0000010              0.0000010              0.0000020        
1935
 
 33108100.0000000            0.0001100             -0.0000680              0.0000180             -0.0000070              0.0000020              0.0000040              0.0000050        
1936
 
 6913440.0000000             0.0003010             -0.0001870              0.0000490             -0.0000200              0.0000050              0.0000110              0.0000150        
1937
 
 1810980.0000000             0.0006840             -0.0004250              0.0001130             -0.0000450              0.0000120              0.0000240              0.0000340        
1938
 
 562527.0000000              0.0014550             -0.0009060              0.0002400             -0.0000970              0.0000250              0.0000520              0.0000730        
1939
 
 198074.0000000              0.0029370             -0.0018340              0.0004870             -0.0001970              0.0000510              0.0001050              0.0001480        
1940
 
  76340.6000000              0.0058650             -0.0036760              0.0009810             -0.0003960              0.0001020              0.0002140              0.0002980        
1941
 
  31371.2000000              0.0117520             -0.0074080              0.0019860             -0.0008020              0.0002080              0.0004220              0.0006000        
1942
 
  13490.6000000              0.0239790             -0.0152700              0.0041370             -0.0016680              0.0004320              0.0009110              0.0012610        
1943
 
   5996.1200000              0.0494270             -0.0320130              0.0087900             -0.0035450              0.0009180              0.0018440              0.0026480        
1944
 
   2734.3600000              0.0997830             -0.0667870              0.0189150             -0.0076080              0.0019690              0.0042110              0.0057740        
1945
 
   1274.8500000              0.1829520             -0.1304240              0.0387700             -0.0155920              0.0040410              0.0079840              0.0116230        
1946
 
    607.1210000              0.2665460             -0.2165740              0.0710510             -0.0284530              0.0073700              0.0161860              0.0217940        
1947
 
    295.4460000              0.2442990             -0.2499370              0.0935170             -0.0376360              0.0097800              0.0178910              0.0277530        
1948
 
    146.9910000              0.1089850             -0.0927970              0.0345320             -0.0138950              0.0035900              0.0131830              0.0124740        
1949
 
     74.7215000              0.0817500              0.2900700             -0.2152480              0.0904650             -0.0236740             -0.0626660             -0.0746090        
1950
 
     38.6938000              0.1214490              0.5194750             -0.5084960              0.2336940             -0.0620100             -0.1015000             -0.1821660        
1951
 
     20.2775000              0.0595890              0.2618590             -0.3143880              0.1499740             -0.0400480             -0.1418450             -0.1293220        
1952
 
     10.6314000              0.0166220              0.0497270              0.4448340             -0.2678420              0.0739010              0.2716340              0.2791770        
1953
 
      5.4796100              0.0135140              0.0264760              0.7468470             -0.7601190              0.2301930              0.3220610              0.7646760        
1954
 
      2.7083200              0.0033440              0.0059780              0.1836460             -0.0926090              0.0170700              0.3821780              0.1366130        
1955
 
      1.3188500             -0.0000500             -0.0000730              0.0040760              0.8262530             -0.3280960             -1.7098630             -3.3264750        
1956
 
      0.6001000              0.0000260             -0.0000110              0.0030130              0.5128390             -0.3218680              0.5355740              3.5716640        
1957
 
      0.1559670             -0.0000120             -0.0000100             -0.0001950              0.0339050              0.2411940              1.8982110             -1.0829530        
1958
 
      0.0744570              0.0000070              0.0000050              0.0001740             -0.0105950              0.6189110             -1.0618010             -1.1848310        
1959
 
Rh    S
1960
 
      0.0322560              1.0000000        
1961
 
Rh    S
1962
1501
      0.0140000              1.0000000        
1963
1502
Rh    P
1964
1503
 1586690.0000000             0.0000160             -0.0000070              0.0000030             -0.0000010             -0.0000010             -0.0000020        
1988
1527
Rh    P
1989
1528
      1.0751000              1.0000000        
1990
1529
Rh    P
1991
 
 1586690.0000000             0.0000160             -0.0000070              0.0000030             -0.0000010             -0.0000010             -0.0000020        
1992
 
 267081.0000000              0.0000550             -0.0000240              0.0000090             -0.0000020             -0.0000040             -0.0000070        
1993
 
  60148.6000000              0.0002050             -0.0000870              0.0000340             -0.0000090             -0.0000170             -0.0000250        
1994
 
  17023.4000000              0.0007190             -0.0003070              0.0001210             -0.0000320             -0.0000580             -0.0000880        
1995
 
   5748.1500000              0.0025060             -0.0010740              0.0004220             -0.0001110             -0.0002060             -0.0003100        
1996
 
   2219.3800000              0.0084360             -0.0036410              0.0014320             -0.0003750             -0.0006920             -0.0010360        
1997
 
    947.0230000              0.0263400             -0.0115130              0.0045390             -0.0011920             -0.0022160             -0.0033490        
1998
 
    434.7980000              0.0731120             -0.0327470              0.0129400             -0.0033900             -0.0062500             -0.0093580        
1999
 
    210.4080000              0.1687330             -0.0786590              0.0312870             -0.0082320             -0.0153280             -0.0232300        
2000
 
    105.6630000              0.2988080             -0.1470790              0.0589230             -0.0154520             -0.0284180             -0.0424770        
2001
 
     54.4289000              0.3522800             -0.1789620              0.0722720             -0.0191290             -0.0360050             -0.0555120        
2002
 
     28.5070000              0.2139170             -0.0282530              0.0031760             -0.0003080              0.0007390              0.0040330        
2003
 
     15.0732000              0.0456750              0.2951900             -0.1513070              0.0406730              0.0737870              0.1140780        
2004
 
      7.9939600             -0.0055150              0.5009450             -0.2918580              0.0815780              0.1567930              0.2471390        
2005
 
      4.2223900             -0.0051750              0.2883620             -0.1385420              0.0348050              0.0600870              0.1068440        
2006
 
      2.2020000             -0.0007540              0.0422210              0.3418460             -0.1120900             -0.2175560             -0.5122660        
2007
 
      1.0946600              0.0000190             -0.0001020              0.5397560             -0.2104010             -0.4730350             -0.8892670        
2008
 
      0.5241370              0.0000800             -0.0021210              0.2966600             -0.0819680              0.1035350              1.4465490        
2009
 
      0.2041700             -0.0000010             -0.0000250              0.0408550              0.3056700              0.7017780              0.2479960        
2010
 
      0.0842270              0.0000030             -0.0000780             -0.0027560              0.5729850              0.3464260             -0.9632110        
2011
 
Rh    P
2012
 
      0.0337970              1.0000000        
2013
 
Rh    P
2014
1530
      0.0136000              1.0000000        
2015
1531
Rh    D
2016
1532
   2792.9700000              0.0001480             -0.0000440              0.0000450             -0.0000660        
2033
1549
Rh    D
2034
1550
      1.1832000              1.0000000        
2035
1551
Rh    D
2036
 
   2792.9700000              0.0001480             -0.0000440              0.0000450             -0.0000660        
2037
 
    802.4110000              0.0012730             -0.0003830              0.0003860             -0.0005640        
2038
 
    296.3820000              0.0077100             -0.0023210              0.0023570             -0.0034690        
2039
 
    127.7060000              0.0316940             -0.0096160              0.0097350             -0.0142960        
2040
 
     60.1914000              0.0960960             -0.0294330              0.0300490             -0.0446570        
2041
 
     29.8287000              0.2138980             -0.0662430              0.0675750             -0.1006180        
2042
 
     15.1894000              0.3292350             -0.0985040              0.0991900             -0.1407410        
2043
 
      7.8338600              0.3391930             -0.0913240              0.0820690             -0.0900030        
2044
 
      4.0347000              0.1871580              0.0328620             -0.0522600              0.1367850        
2045
 
      2.0068000              0.0403970              0.2523970             -0.3346050              0.6761930        
2046
 
      0.9589780              0.0022420              0.3790570             -0.3769710             -0.0619930        
2047
 
      0.4378690              0.0005540              0.3402040              0.1428500             -0.9061800        
2048
 
      0.1884020              0.0000850              0.1979080              0.5594820              0.1541380        
2049
 
Rh    D
2050
 
      0.0739060              1.0000000        
2051
 
Rh    D
2052
1552
      0.0290000              1.0000000        
2053
1553
Rh    F
2054
1554
      2.7443000              1.0000000        
2057
1557
Rh    F
2058
1558
      0.5080000              1.0000000        
2059
1559
Rh    F
2060
 
      1.7214000              1.0000000        
2061
 
Rh    F
2062
 
      0.5080000              1.0000000        
2063
 
Rh    F
2064
1560
      0.2080000              1.0000000        
2065
1561
Rh    G
2066
1562
      2.5565000              1.0000000        
2067
1563
Rh    G
2068
1564
      1.1557000              1.0000000        
2069
1565
Rh    G
2070
 
      1.1557000              1.0000000        
2071
 
Rh    G
2072
1566
      0.5224000              1.0000000        
2073
1567
end
2074
1568
basis "Pd_aug-cc-pwCVTZ-DK" SPHERICAL
2105
1599
Pd    S
2106
1600
      1.0676000              1.0000000        
2107
1601
Pd    S
2108
 
 231969000.0000000           0.0000380             -0.0000310              0.0000070             -0.0000030              0.0000010              0.0000010              0.0000020        
2109
 
 35874000.0000000            0.0001010             -0.0000840              0.0000190             -0.0000080              0.0000020              0.0000040              0.0000060        
2110
 
 7478510.0000000             0.0002770             -0.0002290              0.0000510             -0.0000210              0.0000050              0.0000110              0.0000160        
2111
 
 1959210.0000000             0.0006270             -0.0005200              0.0001150             -0.0000470              0.0000120              0.0000240              0.0000350        
2112
 
 609102.0000000              0.0013270             -0.0011030              0.0002450             -0.0001000              0.0000250              0.0000510              0.0000750        
2113
 
 214666.0000000              0.0026660             -0.0022200              0.0004940             -0.0002010              0.0000510              0.0001030              0.0001510        
2114
 
  82772.4000000              0.0052950             -0.0044240              0.0009900             -0.0004030              0.0001020              0.0002090              0.0003030        
2115
 
  34005.0000000              0.0105500             -0.0088620              0.0019940             -0.0008110              0.0002060              0.0004110              0.0006090        
2116
 
  14607.5000000              0.0213990             -0.0181430              0.0041330             -0.0016800              0.0004260              0.0008800              0.0012660        
2117
 
   6480.7700000              0.0438700             -0.0377710              0.0087440             -0.0035550              0.0009030              0.0017780              0.0026640        
2118
 
   2948.3800000              0.0881890             -0.0782330              0.0187720             -0.0076130              0.0019330              0.0040400              0.0057520        
2119
 
   1370.9700000              0.1612280             -0.1515500              0.0385280             -0.0156200              0.0039720              0.0076940              0.0117020        
2120
 
    651.1640000              0.2336970             -0.2484170              0.0709410             -0.0286400              0.0072770              0.0156030              0.0217740        
2121
 
    316.1400000              0.2112000             -0.2821950              0.0945880             -0.0383650              0.0097830              0.0176250              0.0286790        
2122
 
    157.0170000              0.0981310             -0.1138920              0.0379940             -0.0154230              0.0039080              0.0133050              0.0126960        
2123
 
     79.7486000              0.1177200              0.2668050             -0.2101840              0.0890860             -0.0228670             -0.0591740             -0.0711980        
2124
 
     41.3024000              0.1899080              0.4972710             -0.5097240              0.2364510             -0.0615870             -0.0994380             -0.1893120        
2125
 
     21.6692000              0.0967030              0.2581180             -0.3292160              0.1594410             -0.0417860             -0.1403710             -0.1263150        
2126
 
     11.3839000              0.0244730              0.0500270              0.4337730             -0.2656280              0.0719530              0.2582880              0.2556980        
2127
 
      5.8823900              0.0181770              0.0264220              0.7551420             -0.7776520              0.2314620              0.3199000              0.8089060        
2128
 
      2.9146900              0.0045120              0.0060790              0.1893900             -0.0921080              0.0153060              0.3668280              0.1081360        
2129
 
      1.4182000             -0.0000340             -0.0000090              0.0046220              0.8341870             -0.3249280             -1.6365500             -3.2497450        
2130
 
      0.6431560              0.0000380              0.0000170              0.0031330              0.5096530             -0.3116880              0.5083560              3.3999180        
2131
 
      0.1621260             -0.0000120             -0.0000070             -0.0001840              0.0323300              0.2542590              1.7709410             -0.8439920        
2132
 
      0.0757470              0.0000080              0.0000040              0.0001700             -0.0101750              0.6130390             -0.8830610             -1.3578290        
2133
 
Pd    S
2134
 
      0.0328330              1.0000000        
2135
 
Pd    S
2136
1602
      0.0142000              1.0000000        
2137
1603
Pd    P
2138
1604
 1789180.0000000             0.0000160             -0.0000070              0.0000030             -0.0000010             -0.0000010             -0.0000020        
2162
1628
Pd    P
2163
1629
      1.1644000              1.0000000        
2164
1630
Pd    P
2165
 
 1789180.0000000             0.0000160             -0.0000070              0.0000030             -0.0000010             -0.0000010             -0.0000020        
2166
 
 299329.0000000              0.0000550             -0.0000240              0.0000090             -0.0000020             -0.0000050             -0.0000070        
2167
 
  66902.0000000              0.0002010             -0.0000870              0.0000340             -0.0000080             -0.0000170             -0.0000250        
2168
 
  18783.6000000              0.0007020             -0.0003030              0.0001200             -0.0000290             -0.0000610             -0.0000880        
2169
 
   6293.7500000              0.0024310             -0.0010540              0.0004190             -0.0001010             -0.0002120             -0.0003100        
2170
 
   2413.2000000              0.0081640             -0.0035630              0.0014180             -0.0003430             -0.0007110             -0.0010370        
2171
 
   1023.6400000              0.0255500             -0.0112890              0.0045040             -0.0010910             -0.0022860             -0.0033390        
2172
 
    467.7130000              0.0713070             -0.0322750              0.0129120             -0.0031190             -0.0064660             -0.0094370        
2173
 
    225.4890000              0.1658860             -0.0781140              0.0314570             -0.0076350             -0.0160240             -0.0234360        
2174
 
    112.9220000              0.2965360             -0.1474240              0.0598250             -0.0144670             -0.0298970             -0.0436950        
2175
 
     58.0528000              0.3536860             -0.1817680              0.0743730             -0.0181630             -0.0386350             -0.0570030        
2176
 
     30.3656000              0.2181360             -0.0333360              0.0052590             -0.0007540              0.0001520              0.0013980        
2177
 
     16.0450000              0.0479290              0.2940170             -0.1540920              0.0381890              0.0777120              0.1211760        
2178
 
      8.5088900             -0.0047840              0.5046260             -0.3005170              0.0778260              0.1689660              0.2485120        
2179
 
      4.4978300             -0.0047910              0.2878520             -0.1366150              0.0306690              0.0607940              0.1276570        
2180
 
      2.3502500             -0.0006970              0.0416890              0.3543360             -0.1073350             -0.2409540             -0.5961590        
2181
 
      1.1661100              0.0000100              0.0001300              0.5418340             -0.1913910             -0.5057780             -0.8149230        
2182
 
      0.5548970              0.0000700             -0.0019180              0.2883550             -0.0731510              0.1936520              1.5239800        
2183
 
      0.2085100             -0.0000020              0.0000030              0.0365610              0.2904240              0.7150110              0.0450920        
2184
 
      0.0843150              0.0000030             -0.0000710             -0.0031140              0.5689310              0.2874470             -0.8914620        
2185
 
Pd    P
2186
 
      0.0331870              1.0000000        
2187
 
Pd    P
2188
1631
      0.0131000              1.0000000        
2189
1632
Pd    D
2190
1633
   2997.7400000              0.0001490             -0.0000460              0.0000480             -0.0000680        
2207
1650
Pd    D
2208
1651
      1.3080000              1.0000000        
2209
1652
Pd    D
2210
 
   2997.7400000              0.0001490             -0.0000460              0.0000480             -0.0000680        
2211
 
    844.3660000              0.0013050             -0.0004060              0.0004230             -0.0005980        
2212
 
    311.0270000              0.0078450             -0.0024450              0.0025630             -0.0036080        
2213
 
    134.3580000              0.0320110             -0.0100510              0.0105060             -0.0149140        
2214
 
     63.4728000              0.0970150             -0.0307790              0.0324630             -0.0461640        
2215
 
     31.4809000              0.2161310             -0.0692950              0.0730710             -0.1056720        
2216
 
     16.0390000              0.3321270             -0.1029380              0.1066220             -0.1426130        
2217
 
      8.2870200              0.3383070             -0.0931070              0.0845210             -0.0885790        
2218
 
      4.2820600              0.1815710              0.0412880             -0.0679160              0.1635420        
2219
 
      2.1441800              0.0380030              0.2637390             -0.3669810              0.6958060        
2220
 
      1.0309300              0.0022880              0.3806010             -0.3563970             -0.1681640        
2221
 
      0.4734790              0.0005860              0.3321510              0.1955400             -0.8831910        
2222
 
      0.2050020              0.0001450              0.1880590              0.5516610              0.2342950        
2223
 
Pd    D
2224
 
      0.0809930              1.0000000        
2225
 
Pd    D
2226
1653
      0.0320000              1.0000000        
2227
1654
Pd    F
2228
1655
      3.0198000              1.0000000        
2231
1658
Pd    F
2232
1659
      0.5809000              1.0000000        
2233
1660
Pd    F
2234
 
      1.9443000              1.0000000        
2235
 
Pd    F
2236
 
      0.5809000              1.0000000        
2237
 
Pd    F
2238
1661
      0.2424000              1.0000000        
2239
1662
Pd    G
2240
1663
      2.8084000              1.0000000        
2241
1664
Pd    G
2242
1665
      1.3187000              1.0000000        
2243
1666
Pd    G
2244
 
      1.3187000              1.0000000        
2245
 
Pd    G
2246
1667
      0.6192000              1.0000000        
2247
1668
end