mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
4311 lines
432 KiB
Plaintext
Executable File
4311 lines
432 KiB
Plaintext
Executable File
C:cc-pVDZ
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Dunning's correlation consistent basis set
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3
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0 1 2
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3 2 1
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9 4 1
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6665.000000000000 1000.000000000000 228.000000000000 64.710000000000 21.060000000000 7.495000000000 2.797000000000 0.521500000000 0.159600000000
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0.000692000000 -0.000146000000 0.000000000000
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0.005329000000 -0.001154000000 0.000000000000
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0.027077000000 -0.005725000000 0.000000000000
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0.101718000000 -0.023312000000 0.000000000000
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0.274740000000 -0.063955000000 0.000000000000
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0.448564000000 -0.149981000000 0.000000000000
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0.285074000000 -0.127262000000 0.000000000000
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0.015204000000 0.544529000000 0.000000000000
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-0.003191000000 0.580496000000 1.000000000000
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9.439000000000 2.002000000000 0.545600000000 0.151700000000
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0.038109000000 0.000000000000
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0.209480000000 0.000000000000
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0.508557000000 0.000000000000
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0.468842000000 1.000000000000
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0.550000000000
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1.000000000000
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C:cc-pVTZ
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Dunning's correlation consistent basis set
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4
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0 1 2 3
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4 3 2 1
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10 5 2 1
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8236.000000000000 1235.000000000000 280.800000000000 79.270000000000 25.590000000000 8.997000000000 3.319000000000 0.905900000000 0.364300000000 0.128500000000
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0.000531000000 -0.000113000000 0.000000000000 0.000000000000
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0.004108000000 -0.000878000000 0.000000000000 0.000000000000
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0.021087000000 -0.004540000000 0.000000000000 0.000000000000
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0.081853000000 -0.018133000000 0.000000000000 0.000000000000
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0.234817000000 -0.055760000000 0.000000000000 0.000000000000
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0.434401000000 -0.126895000000 0.000000000000 0.000000000000
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0.346129000000 -0.170352000000 0.000000000000 0.000000000000
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0.039378000000 0.140382000000 1.000000000000 0.000000000000
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-0.008983000000 0.598684000000 0.000000000000 0.000000000000
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0.002385000000 0.395389000000 0.000000000000 1.000000000000
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18.710000000000 4.133000000000 1.200000000000 0.382700000000 0.120900000000
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0.014031000000 0.000000000000 0.000000000000
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0.086866000000 0.000000000000 0.000000000000
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0.290216000000 0.000000000000 0.000000000000
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0.501008000000 1.000000000000 0.000000000000
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0.343406000000 0.000000000000 1.000000000000
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1.097000000000 0.318000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.761000000000
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1.000000000000
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C:cc-pVQZ
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Dunning's correlation consistent basis set
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5
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0 1 2 3 4
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5 4 3 2 1
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12 6 3 2 1
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33980.000000000000 5089.000000000000 1157.000000000000 326.600000000000 106.100000000000 38.110000000000 14.750000000000 6.035000000000 2.530000000000 0.735500000000 0.290500000000 0.111100000000
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0.000091000000 -0.000019000000 0.000000000000 0.000000000000 0.000000000000
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0.000704000000 -0.000151000000 0.000000000000 0.000000000000 0.000000000000
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0.003693000000 -0.000785000000 0.000000000000 0.000000000000 0.000000000000
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0.015360000000 -0.003324000000 0.000000000000 0.000000000000 0.000000000000
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0.052929000000 -0.011512000000 0.000000000000 0.000000000000 0.000000000000
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0.147043000000 -0.034160000000 0.000000000000 0.000000000000 0.000000000000
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0.305631000000 -0.077173000000 0.000000000000 0.000000000000 0.000000000000
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0.399345000000 -0.141493000000 0.000000000000 0.000000000000 0.000000000000
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0.217051000000 -0.118019000000 0.000000000000 0.000000000000 0.000000000000
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0.015894000000 0.273806000000 1.000000000000 0.000000000000 0.000000000000
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-0.003084000000 0.586510000000 0.000000000000 1.000000000000 0.000000000000
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0.000978000000 0.285430000000 0.000000000000 0.000000000000 1.000000000000
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34.510000000000 7.915000000000 2.368000000000 0.813200000000 0.289000000000 0.100700000000
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0.005378000000 0.000000000000 0.000000000000 0.000000000000
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0.036132000000 0.000000000000 0.000000000000 0.000000000000
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0.142493000000 0.000000000000 0.000000000000 0.000000000000
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0.342150000000 1.000000000000 0.000000000000 0.000000000000
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0.463864000000 0.000000000000 1.000000000000 0.000000000000
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0.250028000000 0.000000000000 0.000000000000 1.000000000000
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1.848000000000 0.649000000000 0.228000000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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1.419000000000 0.485000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.011000000000
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1.000000000000
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C:cc-pV5Z
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Dunning's correlation consistent basis set
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6
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0 1 2 3 4 5
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6 5 4 3 2 1
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14 8 4 3 2 1
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96770.000000000000 14500.000000000000 3300.000000000000 935.800000000000 306.200000000000 111.300000000000 43.900000000000 18.400000000000 8.054000000000 3.637000000000 1.656000000000 0.633300000000 0.254500000000 0.101900000000
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0.000025000000 -0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000190000000 -0.000041000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001000000000 -0.000213000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.004183000000 -0.000897000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.014859000000 -0.003187000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.045301000000 -0.009961000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.116504000000 -0.026375000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.240249000000 -0.060001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.358799000000 -0.106825000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.293941000000 -0.144166000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.077665000000 -0.024644200000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002333000000 0.349009000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000505000000 0.558737000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000030000000 0.228102000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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101.800000000000 24.040000000000 7.571000000000 2.732000000000 1.085000000000 0.449600000000 0.187600000000 0.076060000000
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0.000891000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.006976000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.031669000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.104006000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.241633000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.371946000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.354200000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.131568000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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3.134000000000 1.233000000000 0.485000000000 0.191000000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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2.006000000000 0.838000000000 0.350000000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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1.753000000000 0.678000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.259000000000
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1.000000000000
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C:cc-pV6Z
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Dunning's correlation consistent basis set
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7
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0 1 2 3 4 5 6
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7 6 5 4 3 2 1
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16 10 5 4 3 2 1
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312100.000000000000 46740.000000000000 10640.000000000000 3013.000000000000 982.800000000000 354.800000000000 138.400000000000 57.350000000000 24.920000000000 11.230000000000 5.201000000000 2.426000000000 0.967300000000 0.445600000000 0.197100000000 0.086350000000
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0.000005700000 -0.000001200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000044100000 -0.000009400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000231900000 -0.000049500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000979000000 -0.000208600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.003551600000 -0.000760200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.011440600000 -0.002454700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.032998600000 -0.007201500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.084053500000 -0.018807400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.180676100000 -0.043250000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.304911400000 -0.082597300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.341415700000 -0.128575900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.177178700000 -0.107602800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.018922300000 0.124077300000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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-0.001711200000 0.428517700000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.001035800000 0.461233200000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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-0.000152000000 0.137616600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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295.200000000000 69.980000000000 22.640000000000 8.485000000000 3.459000000000 1.504000000000 0.678300000000 0.308700000000 0.140000000000 0.061780000000
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0.000142500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001220100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.006337000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.023518800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.069904500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.165460500000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.287104400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.352802700000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.265336600000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.071733600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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4.542000000000 1.979000000000 0.862100000000 0.375600000000 0.163600000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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2.631000000000 1.255000000000 0.598800000000 0.285700000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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2.652000000000 1.204000000000 0.547000000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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2.030000000000 0.851100000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.491000000000
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1.000000000000
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C:cc-pCVDZ
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Dunning's correlation consistent basis set
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3
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0 1 2
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4 3 1
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10 5 1
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6665.000000000000 1000.000000000000 228.000000000000 64.710000000000 21.060000000000 7.495000000000 2.797000000000 0.521500000000 0.159600000000 4.530000000000
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0.000692000000 -0.000146000000 0.000000000000 0.000000000000
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0.005329000000 -0.001154000000 0.000000000000 0.000000000000
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0.027077000000 -0.005725000000 0.000000000000 0.000000000000
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0.101718000000 -0.023312000000 0.000000000000 0.000000000000
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0.274740000000 -0.063955000000 0.000000000000 0.000000000000
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0.448564000000 -0.149981000000 0.000000000000 0.000000000000
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0.285074000000 -0.127262000000 0.000000000000 0.000000000000
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0.015204000000 0.544529000000 0.000000000000 0.000000000000
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-0.003191000000 0.580496000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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9.439000000000 2.002000000000 0.545600000000 0.151700000000 14.557000000000
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0.038109000000 0.000000000000 0.000000000000
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0.209480000000 0.000000000000 0.000000000000
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0.508557000000 0.000000000000 0.000000000000
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0.468842000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.550000000000
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1.000000000000
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C:cc-pCVTZ
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Dunning's correlation consistent basis set
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4
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0 1 2 3
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6 5 3 1
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12 7 3 1
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8236.000000000000 1235.000000000000 280.800000000000 79.270000000000 25.590000000000 8.997000000000 3.319000000000 0.905900000000 0.364300000000 0.128500000000 4.292000000000 11.876000000000
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0.000531000000 -0.000113000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.004108000000 -0.000878000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
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0.021087000000 -0.004540000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.081853000000 -0.018133000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.234817000000 -0.055760000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.434401000000 -0.126895000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.346129000000 -0.170352000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.039378000000 0.140382000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.008983000000 0.598684000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002385000000 0.395389000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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18.710000000000 4.133000000000 1.200000000000 0.382700000000 0.120900000000 8.778000000000 33.190000000000
|
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|
|
0.014031000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.086866000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.290216000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.501008000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.343406000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.097000000000 0.318000000000 14.839000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.761000000000
|
|
|
|
1.000000000000
|
|
|
|
C:cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
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|
8 7 5 3 1
|
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15 9 5 3 1
|
|
|
|
33980.000000000000 5089.000000000000 1157.000000000000 326.600000000000 106.100000000000 38.110000000000 14.750000000000 6.035000000000 2.530000000000 0.735500000000 0.290500000000 0.111100000000 7.216000000000 19.570000000000 53.073000000000
|
|
|
|
0.000091000000 -0.000019000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000704000000 -0.000151000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003693000000 -0.000785000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015360000000 -0.003324000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.052929000000 -0.011512000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.147043000000 -0.034160000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.305631000000 -0.077173000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.399345000000 -0.141493000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217051000000 -0.118019000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015894000000 0.273806000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003084000000 0.586510000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000978000000 0.285430000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.510000000000 7.915000000000 2.368000000000 0.813200000000 0.289000000000 0.100700000000 8.182000000000 24.186000000000 71.494000000000
|
|
|
|
0.005378000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.036132000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.142493000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.342150000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.463864000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.250028000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.848000000000 0.649000000000 0.228000000000 8.656000000000 33.213000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.419000000000 0.485000000000 24.694000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.011000000000
|
|
|
|
1.000000000000
|
|
|
|
C:cc-pCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
10 9 7 5 3 1
|
|
18 12 7 5 3 1
|
|
|
|
96770.000000000000 14500.000000000000 3300.000000000000 935.800000000000 306.200000000000 111.300000000000 43.900000000000 18.400000000000 8.054000000000 3.637000000000 1.656000000000 0.633300000000 0.254500000000 0.101900000000 9.185000000000 20.795000000000 47.080000000000 106.588000000000
|
|
|
|
0.000025000000 -0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000190000000 -0.000041000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001000000000 -0.000213000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004183000000 -0.000897000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014859000000 -0.003187000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045301000000 -0.009961000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.116504000000 -0.026375000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.240249000000 -0.060001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.358799000000 -0.106825000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293941000000 -0.144166000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077665000000 -0.024644200000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002333000000 0.349009000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000505000000 0.558737000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000030000000 0.228102000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
101.800000000000 24.040000000000 7.571000000000 2.732000000000 1.085000000000 0.449600000000 0.187600000000 0.076060000000 7.668000000000 19.484000000000 49.510000000000 125.804000000000
|
|
|
|
0.000891000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006976000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031669000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.104006000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.241633000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.371946000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.354200000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.131568000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.134000000000 1.233000000000 0.485000000000 0.191000000000 10.009000000000 28.065000000000 78.695000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.006000000000 0.838000000000 0.350000000000 11.693000000000 41.569000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.753000000000 0.678000000000 32.780000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.259000000000
|
|
|
|
1.000000000000
|
|
|
|
C:cc-pCV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
12 11 9 7 5 3 1
|
|
21 15 9 7 5 3 1
|
|
|
|
312100.000000000000 46740.000000000000 10640.000000000000 3013.000000000000 982.800000000000 354.800000000000 138.400000000000 57.350000000000 24.920000000000 11.230000000000 5.201000000000 2.426000000000 0.967300000000 0.445600000000 0.197100000000 0.086350000000 11.674000000000 23.231000000000 46.230000000000 91.998000000000 183.076000000000
|
|
|
|
0.000005700000 -0.000001200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000044100000 -0.000009400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000231900000 -0.000049500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000979000000 -0.000208600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003551600000 -0.000760200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011440600000 -0.002454700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032998600000 -0.007201500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084053500000 -0.018807400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.180676100000 -0.043250000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304911400000 -0.082597300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.341415700000 -0.128575900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.177178700000 -0.107602800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018922300000 0.124077300000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001711200000 0.428517700000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001035800000 0.461233200000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000152000000 0.137616600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
295.200000000000 69.980000000000 22.640000000000 8.485000000000 3.459000000000 1.504000000000 0.678300000000 0.308700000000 0.140000000000 0.061780000000 8.338000000000 18.602000000000 41.501000000000 92.589000000000 206.567000000000
|
|
|
|
0.000142500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001220100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006337000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023518800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069904500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.165460500000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.287104400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.352802700000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.265336600000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.071733600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.542000000000 1.979000000000 0.862100000000 0.375600000000 0.163600000000 11.760000000000 27.201000000000 62.916000000000 145.524000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.631000000000 1.255000000000 0.598800000000 0.285700000000 10.021000000000 28.059000000000 78.565000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.652000000000 1.204000000000 0.547000000000 17.607000000000 55.145000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.030000000000 0.851100000000 40.710000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.491000000000
|
|
|
|
1.000000000000
|
|
|
|
C:aug-cc-pVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 2
|
|
10 5 2
|
|
|
|
6665.000000000000 1000.000000000000 228.000000000000 64.710000000000 21.060000000000 7.495000000000 2.797000000000 0.521500000000 0.159600000000 0.046900000000
|
|
|
|
0.000692000000 -0.000146000000 0.000000000000 0.000000000000
|
|
0.005329000000 -0.001154000000 0.000000000000 0.000000000000
|
|
0.027077000000 -0.005725000000 0.000000000000 0.000000000000
|
|
0.101718000000 -0.023312000000 0.000000000000 0.000000000000
|
|
0.274740000000 -0.063955000000 0.000000000000 0.000000000000
|
|
0.448564000000 -0.149981000000 0.000000000000 0.000000000000
|
|
0.285074000000 -0.127262000000 0.000000000000 0.000000000000
|
|
0.015204000000 0.544529000000 0.000000000000 0.000000000000
|
|
-0.003191000000 0.580496000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.439000000000 2.002000000000 0.545600000000 0.151700000000 0.040410000000
|
|
|
|
0.038109000000 0.000000000000 0.000000000000
|
|
0.209480000000 0.000000000000 0.000000000000
|
|
0.508557000000 0.000000000000 0.000000000000
|
|
0.468842000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.550000000000 0.151000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 3 2
|
|
11 6 3 2
|
|
|
|
8236.000000000000 1235.000000000000 280.800000000000 79.270000000000 25.590000000000 8.997000000000 3.319000000000 0.905900000000 0.364300000000 0.128500000000 0.044020000000
|
|
|
|
0.000531000000 -0.000113000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004108000000 -0.000878000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021087000000 -0.004540000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.081853000000 -0.018133000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234817000000 -0.055760000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.434401000000 -0.126895000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.346129000000 -0.170352000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039378000000 0.140382000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.008983000000 0.598684000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002385000000 0.395389000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
18.710000000000 4.133000000000 1.200000000000 0.382700000000 0.120900000000 0.035690000000
|
|
|
|
0.014031000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.086866000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.290216000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.501008000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.343406000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.097000000000 0.318000000000 0.100000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.761000000000 0.268000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 5 4 3 2
|
|
13 7 4 3 2
|
|
|
|
33980.000000000000 5089.000000000000 1157.000000000000 326.600000000000 106.100000000000 38.110000000000 14.750000000000 6.035000000000 2.530000000000 0.735500000000 0.290500000000 0.111100000000 0.041450000000
|
|
|
|
0.000091000000 -0.000019000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000704000000 -0.000151000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003693000000 -0.000785000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015360000000 -0.003324000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.052929000000 -0.011512000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.147043000000 -0.034160000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.305631000000 -0.077173000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.399345000000 -0.141493000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217051000000 -0.118019000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015894000000 0.273806000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003084000000 0.586510000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000978000000 0.285430000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.510000000000 7.915000000000 2.368000000000 0.813200000000 0.289000000000 0.100700000000 0.032180000000
|
|
|
|
0.005378000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.036132000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.142493000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.342150000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.463864000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.250028000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.848000000000 0.649000000000 0.228000000000 0.076600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.419000000000 0.485000000000 0.187000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.011000000000 0.424000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 6 5 4 3 2
|
|
15 9 5 4 3 2
|
|
|
|
96770.000000000000 14500.000000000000 3300.000000000000 935.800000000000 306.200000000000 111.300000000000 43.900000000000 18.400000000000 8.054000000000 3.637000000000 1.656000000000 0.633300000000 0.254500000000 0.101900000000 0.039400000000
|
|
|
|
0.000025000000 -0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000190000000 -0.000041000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001000000000 -0.000213000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004183000000 -0.000897000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014859000000 -0.003187000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045301000000 -0.009961000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.116504000000 -0.026375000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.240249000000 -0.060001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.358799000000 -0.106825000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293941000000 -0.144166000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077665000000 -0.024644200000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002333000000 0.349009000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000505000000 0.558737000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000030000000 0.228102000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
101.800000000000 24.040000000000 7.571000000000 2.732000000000 1.085000000000 0.449600000000 0.187600000000 0.076060000000 0.027200000000
|
|
|
|
0.000891000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006976000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031669000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.104006000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.241633000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.371946000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.354200000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.131568000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.134000000000 1.233000000000 0.485000000000 0.191000000000 0.070100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.006000000000 0.838000000000 0.350000000000 0.138000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.753000000000 0.678000000000 0.319000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.259000000000 0.586000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 7 6 5 4 3 2
|
|
17 11 6 5 4 3 2
|
|
|
|
312100.000000000000 46740.000000000000 10640.000000000000 3013.000000000000 982.800000000000 354.800000000000 138.400000000000 57.350000000000 24.920000000000 11.230000000000 5.201000000000 2.426000000000 0.967300000000 0.445600000000 0.197100000000 0.086350000000 0.035400000000
|
|
|
|
0.000005700000 -0.000001200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000044100000 -0.000009400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000231900000 -0.000049500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000979000000 -0.000208600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003551600000 -0.000760200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011440600000 -0.002454700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032998600000 -0.007201500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084053500000 -0.018807400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.180676100000 -0.043250000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304911400000 -0.082597300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.341415700000 -0.128575900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.177178700000 -0.107602800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018922300000 0.124077300000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001711200000 0.428517700000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001035800000 0.461233200000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000152000000 0.137616600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
295.200000000000 69.980000000000 22.640000000000 8.485000000000 3.459000000000 1.504000000000 0.678300000000 0.308700000000 0.140000000000 0.061780000000 0.023760000000
|
|
|
|
0.000142500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001220100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006337000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023518800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069904500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.165460500000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.287104400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.352802700000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.265336600000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.071733600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.542000000000 1.979000000000 0.862100000000 0.375600000000 0.163600000000 0.063600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.631000000000 1.255000000000 0.598800000000 0.285700000000 0.118000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.652000000000 1.204000000000 0.547000000000 0.254000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.030000000000 0.851100000000 0.451000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.491000000000 0.776000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
11 6 2
|
|
|
|
6665.000000000000 1000.000000000000 228.000000000000 64.710000000000 21.060000000000 7.495000000000 2.797000000000 0.521500000000 0.159600000000 4.530000000000 0.046900000000
|
|
|
|
0.000692000000 -0.000146000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005329000000 -0.001154000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.027077000000 -0.005725000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.101718000000 -0.023312000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274740000000 -0.063955000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.448564000000 -0.149981000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.285074000000 -0.127262000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015204000000 0.544529000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003191000000 0.580496000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.439000000000 2.002000000000 0.545600000000 0.151700000000 14.557000000000 0.040410000000
|
|
|
|
0.038109000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.209480000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.508557000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.468842000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.550000000000 0.151000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 4 2
|
|
13 8 4 2
|
|
|
|
8236.000000000000 1235.000000000000 280.800000000000 79.270000000000 25.590000000000 8.997000000000 3.319000000000 0.905900000000 0.364300000000 0.128500000000 4.292000000000 11.876000000000 0.044020000000
|
|
|
|
0.000531000000 -0.000113000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004108000000 -0.000878000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021087000000 -0.004540000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.081853000000 -0.018133000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234817000000 -0.055760000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.434401000000 -0.126895000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.346129000000 -0.170352000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039378000000 0.140382000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.008983000000 0.598684000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002385000000 0.395389000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
18.710000000000 4.133000000000 1.200000000000 0.382700000000 0.120900000000 8.778000000000 33.190000000000 0.035690000000
|
|
|
|
0.014031000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.086866000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.290216000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.501008000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.343406000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.097000000000 0.318000000000 14.839000000000 0.100000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.761000000000 0.268000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 8 6 4 2
|
|
16 10 6 4 2
|
|
|
|
33980.000000000000 5089.000000000000 1157.000000000000 326.600000000000 106.100000000000 38.110000000000 14.750000000000 6.035000000000 2.530000000000 0.735500000000 0.290500000000 0.111100000000 7.216000000000 19.570000000000 53.073000000000 0.041450000000
|
|
|
|
0.000091000000 -0.000019000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000704000000 -0.000151000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003693000000 -0.000785000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015360000000 -0.003324000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.052929000000 -0.011512000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.147043000000 -0.034160000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.305631000000 -0.077173000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.399345000000 -0.141493000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217051000000 -0.118019000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015894000000 0.273806000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003084000000 0.586510000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000978000000 0.285430000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.510000000000 7.915000000000 2.368000000000 0.813200000000 0.289000000000 0.100700000000 8.182000000000 24.186000000000 71.494000000000 0.032180000000
|
|
|
|
0.005378000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.036132000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.142493000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.342150000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.463864000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.250028000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.848000000000 0.649000000000 0.228000000000 8.656000000000 33.213000000000 0.076600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.419000000000 0.485000000000 24.694000000000 0.187000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.011000000000 0.424000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 10 8 6 4 2
|
|
19 13 8 6 4 2
|
|
|
|
96770.000000000000 14500.000000000000 3300.000000000000 935.800000000000 306.200000000000 111.300000000000 43.900000000000 18.400000000000 8.054000000000 3.637000000000 1.656000000000 0.633300000000 0.254500000000 0.101900000000 9.185000000000 20.795000000000 47.080000000000 106.588000000000 0.039400000000
|
|
|
|
0.000025000000 -0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000190000000 -0.000041000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001000000000 -0.000213000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004183000000 -0.000897000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014859000000 -0.003187000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045301000000 -0.009961000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.116504000000 -0.026375000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.240249000000 -0.060001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.358799000000 -0.106825000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293941000000 -0.144166000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077665000000 -0.024644200000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002333000000 0.349009000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000505000000 0.558737000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000030000000 0.228102000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
101.800000000000 24.040000000000 7.571000000000 2.732000000000 1.085000000000 0.449600000000 0.187600000000 0.076060000000 7.668000000000 19.484000000000 49.510000000000 125.804000000000 0.027200000000
|
|
|
|
0.000891000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006976000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031669000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.104006000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.241633000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.371946000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.354200000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.131568000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.134000000000 1.233000000000 0.485000000000 0.191000000000 10.009000000000 28.065000000000 78.695000000000 0.070100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.006000000000 0.838000000000 0.350000000000 11.693000000000 41.569000000000 0.138000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.753000000000 0.678000000000 32.780000000000 0.319000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.259000000000 0.586000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pCV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 12 10 8 6 4 2
|
|
22 16 10 8 6 4 2
|
|
|
|
312100.000000000000 46740.000000000000 10640.000000000000 3013.000000000000 982.800000000000 354.800000000000 138.400000000000 57.350000000000 24.920000000000 11.230000000000 5.201000000000 2.426000000000 0.967300000000 0.445600000000 0.197100000000 0.086350000000 11.674000000000 23.231000000000 46.230000000000 91.998000000000 183.076000000000 0.035400000000
|
|
|
|
0.000005700000 -0.000001200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000044100000 -0.000009400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000231900000 -0.000049500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000979000000 -0.000208600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003551600000 -0.000760200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011440600000 -0.002454700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032998600000 -0.007201500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084053500000 -0.018807400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.180676100000 -0.043250000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304911400000 -0.082597300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.341415700000 -0.128575900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.177178700000 -0.107602800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018922300000 0.124077300000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001711200000 0.428517700000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001035800000 0.461233200000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000152000000 0.137616600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
295.200000000000 69.980000000000 22.640000000000 8.485000000000 3.459000000000 1.504000000000 0.678300000000 0.308700000000 0.140000000000 0.061780000000 8.338000000000 18.602000000000 41.501000000000 92.589000000000 206.567000000000 0.023760000000
|
|
|
|
0.000142500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001220100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006337000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023518800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069904500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.165460500000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.287104400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.352802700000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.265336600000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.071733600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.542000000000 1.979000000000 0.862100000000 0.375600000000 0.163600000000 11.760000000000 27.201000000000 62.916000000000 145.524000000000 0.063600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.631000000000 1.255000000000 0.598800000000 0.285700000000 10.021000000000 28.059000000000 78.565000000000 0.118000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.652000000000 1.204000000000 0.547000000000 17.607000000000 55.145000000000 0.254000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.030000000000 0.851100000000 40.710000000000 0.451000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.491000000000 0.776000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pwCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
11 6 2
|
|
|
|
6665.000000000000 1000.000000000000 228.000000000000 64.710000000000 21.060000000000 7.495000000000 3.339000000000 2.797000000000 0.521500000000 0.159600000000 0.046900000000
|
|
|
|
0.000692000000 0.000000000000 -0.000146000000 0.000000000000 0.000000000000
|
|
0.005329000000 0.000000000000 -0.001154000000 0.000000000000 0.000000000000
|
|
0.027077000000 0.000000000000 -0.005725000000 0.000000000000 0.000000000000
|
|
0.101718000000 0.000000000000 -0.023312000000 0.000000000000 0.000000000000
|
|
0.274740000000 0.000000000000 -0.063955000000 0.000000000000 0.000000000000
|
|
0.448564000000 0.000000000000 -0.149981000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.285074000000 0.000000000000 -0.127262000000 0.000000000000 0.000000000000
|
|
0.015204000000 0.000000000000 0.544529000000 0.000000000000 0.000000000000
|
|
-0.003191000000 0.000000000000 0.580496000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.439000000000 7.235000000000 2.002000000000 0.545600000000 0.151700000000 0.040410000000
|
|
|
|
0.000000000000 0.038109000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.209480000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.508557000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.468842000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.550000000000 0.151000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pwCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 4 2
|
|
13 8 4 2
|
|
|
|
8236.000000000000 1235.000000000000 280.800000000000 79.270000000000 25.590000000000 8.997000000000 8.828000000000 3.474000000000 3.319000000000 0.905900000000 0.364300000000 0.128500000000 0.044020000000
|
|
|
|
0.000000000000 0.000531000000 0.000000000000 0.000000000000 -0.000113000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.004108000000 0.000000000000 0.000000000000 -0.000878000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.021087000000 0.000000000000 0.000000000000 -0.004540000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.081853000000 0.000000000000 0.000000000000 -0.018133000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.234817000000 0.000000000000 0.000000000000 -0.055760000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.434401000000 0.000000000000 0.000000000000 -0.126895000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.346129000000 0.000000000000 0.000000000000 -0.170352000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.039378000000 0.000000000000 1.000000000000 0.140382000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.008983000000 0.000000000000 0.000000000000 0.598684000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.002385000000 0.000000000000 0.000000000000 0.395389000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
21.552000000000 18.710000000000 5.442000000000 4.133000000000 1.200000000000 0.382700000000 0.120900000000 0.035690000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.014031000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.086866000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.290216000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.501008000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.343406000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.950000000000 1.097000000000 0.318000000000 0.100000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.761000000000 0.268000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pwCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 8 6 4 2
|
|
16 10 6 4 2
|
|
|
|
33980.000000000000 5089.000000000000 1157.000000000000 326.600000000000 106.100000000000 40.881000000000 38.110000000000 15.109000000000 14.750000000000 6.035000000000 5.584000000000 2.530000000000 0.735500000000 0.290500000000 0.111100000000 0.041450000000
|
|
|
|
0.000000000000 0.000000000000 0.000091000000 0.000000000000 0.000000000000 0.000000000000 -0.000019000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000704000000 0.000000000000 0.000000000000 0.000000000000 -0.000151000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.003693000000 0.000000000000 0.000000000000 0.000000000000 -0.000785000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.015360000000 0.000000000000 0.000000000000 0.000000000000 -0.003324000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.052929000000 0.000000000000 0.000000000000 0.000000000000 -0.011512000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.147043000000 0.000000000000 0.000000000000 0.000000000000 -0.034160000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.305631000000 0.000000000000 0.000000000000 0.000000000000 -0.077173000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.399345000000 0.000000000000 0.000000000000 0.000000000000 -0.141493000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.217051000000 0.000000000000 0.000000000000 0.000000000000 -0.118019000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.015894000000 0.000000000000 1.000000000000 0.000000000000 0.273806000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.003084000000 0.000000000000 0.000000000000 1.000000000000 0.586510000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000978000000 0.000000000000 0.000000000000 0.000000000000 0.285430000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
54.382000000000 34.510000000000 18.057000000000 7.915000000000 5.996000000000 2.368000000000 0.813200000000 0.289000000000 0.100700000000 0.032180000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.005378000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.036132000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.142493000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.342150000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.463864000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.250028000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
22.804000000000 5.888000000000 1.848000000000 0.649000000000 0.228000000000 0.076600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.116000000000 1.419000000000 0.485000000000 0.187000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.011000000000 0.424000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pwCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 10 8 6 4 2
|
|
19 13 8 6 4 2
|
|
|
|
96770.000000000000 14500.000000000000 3300.000000000000 935.800000000000 306.200000000000 111.300000000000 83.731000000000 43.900000000000 38.226000000000 18.400000000000 17.452000000000 8.054000000000 7.967000000000 3.637000000000 1.656000000000 0.633300000000 0.254500000000 0.101900000000 0.039400000000
|
|
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000025000000 0.000000000000 0.000000000000 0.000000000000 -0.000005000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000190000000 0.000000000000 0.000000000000 0.000000000000 -0.000041000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001000000000 0.000000000000 0.000000000000 0.000000000000 -0.000213000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.004183000000 0.000000000000 0.000000000000 0.000000000000 -0.000897000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.014859000000 0.000000000000 0.000000000000 0.000000000000 -0.003187000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.045301000000 0.000000000000 0.000000000000 0.000000000000 -0.009961000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.116504000000 0.000000000000 0.000000000000 0.000000000000 -0.026375000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.240249000000 0.000000000000 0.000000000000 0.000000000000 -0.060001000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.358799000000 0.000000000000 0.000000000000 0.000000000000 -0.106825000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.293941000000 0.000000000000 0.000000000000 0.000000000000 -0.144166000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.077665000000 1.000000000000 0.000000000000 0.000000000000 -0.024644200000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002333000000 0.000000000000 1.000000000000 0.000000000000 0.349009000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000505000000 0.000000000000 0.000000000000 1.000000000000 0.558737000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000030000000 0.000000000000 0.000000000000 0.000000000000 0.228102000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
101.800000000000 98.017000000000 38.799000000000 24.040000000000 15.358000000000 7.571000000000 6.080000000000 2.732000000000 1.085000000000 0.449600000000 0.187600000000 0.076060000000 0.027200000000
|
|
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000891000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.006976000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.031669000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.104006000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.241633000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.371946000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.354200000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.131568000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
60.439000000000 21.419000000000 7.591000000000 3.134000000000 1.233000000000 0.485000000000 0.191000000000 0.070100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
24.398000000000 6.698000000000 2.006000000000 0.838000000000 0.350000000000 0.138000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.311000000000 1.753000000000 0.678000000000 0.319000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.259000000000 0.586000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:cc-pVDZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 5 2
|
|
11 6 2
|
|
|
|
8236.000000000000 1235.000000000000 280.800000000000 79.270000000000 25.590000000000 8.997000000000 3.319000000000 0.364300000000 0.905900000000 0.128500000000 0.044020000000
|
|
|
|
0.000531000000 -0.000113000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004108000000 -0.000878000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021087000000 -0.004540000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.081853000000 -0.018133000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234817000000 -0.055760000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.434401000000 -0.126895000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.346129000000 -0.170352000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.008983000000 0.598684000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
18.710000000000 4.133000000000 1.200000000000 0.382700000000 0.120900000000 0.035690000000
|
|
|
|
0.014031000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.086866000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.994600000000 0.297700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:cc-pVTZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 3 2
|
|
13 7 3 2
|
|
|
|
33980.000000000000 5089.000000000000 1157.000000000000 326.600000000000 106.100000000000 38.110000000000 14.750000000000 6.035000000000 2.530000000000 0.735500000000 0.290500000000 0.111100000000 0.041450000000
|
|
|
|
0.000091000000 -0.000019000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000704000000 -0.000151000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003693000000 -0.000785000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015360000000 -0.003324000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.052929000000 -0.011512000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.147043000000 -0.034160000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.305631000000 -0.077173000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.399345000000 -0.141493000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217051000000 -0.118019000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.510000000000 7.915000000000 2.368000000000 0.813200000000 0.289000000000 0.100700000000 0.032180000000
|
|
|
|
0.005378000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.036132000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.280500000000 0.783400000000 0.269100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.037100000000 0.345900000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:cc-pVQZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 7 4 3 2
|
|
15 9 4 3 2
|
|
|
|
96770.000000000000 14500.000000000000 3300.000000000000 935.800000000000 306.200000000000 111.300000000000 43.900000000000 18.400000000000 8.054000000000 3.637000000000 1.656000000000 0.633300000000 0.254500000000 0.101900000000 0.039400000000
|
|
|
|
0.000025000000 -0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000190000000 -0.000041000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001000000000 -0.000213000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004183000000 -0.000897000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014859000000 -0.003187000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045301000000 -0.009961000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.116504000000 -0.026375000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.240249000000 -0.060001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.358799000000 -0.106825000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293941000000 -0.144166000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
101.800000000000 24.040000000000 7.571000000000 2.732000000000 1.085000000000 0.449600000000 0.187600000000 0.076060000000 0.027200000000
|
|
|
|
0.000891000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006976000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031669000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.705600000000 1.421200000000 0.545100000000 0.209100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.443800000000 0.593100000000 0.243600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.182500000000 0.468500000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:STO-3G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 1
|
|
6 3
|
|
|
|
71.616837300000 13.045096300000 3.530512200000 2.941249400000 0.683483100000 0.222289900000
|
|
|
|
0.154329000000 0.000000000000
|
|
0.535328100000 0.000000000000
|
|
0.444634500000 0.000000000000
|
|
0.000000000000 -0.099967200000
|
|
0.000000000000 0.399512800000
|
|
0.000000000000 0.700115500000
|
|
|
|
2.941249400000 0.683483100000 0.222289900000
|
|
|
|
0.155916300000
|
|
0.607683700000
|
|
0.391957400000
|
|
|
|
C:3-21G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
6 3
|
|
|
|
172.256000000000 25.910900000000 5.533350000000 3.664980000000 0.770545000000 0.195857000000
|
|
|
|
0.061766900000 0.000000000000 0.000000000000
|
|
0.358794000000 0.000000000000 0.000000000000
|
|
0.700713000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.395897000000 0.000000000000
|
|
0.000000000000 1.215840000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.664980000000 0.770545000000 0.195857000000
|
|
|
|
0.236460000000 0.000000000000
|
|
0.860619000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:6-31G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
10 4
|
|
|
|
3047.524880000000 457.369518000000 103.948685000000 29.210155300000 9.286663000000 3.163927000000 7.868272400000 1.881288500000 0.544249300000 0.168714500000
|
|
|
|
0.001834700000 0.000000000000 0.000000000000
|
|
0.014037300000 0.000000000000 0.000000000000
|
|
0.068842600000 0.000000000000 0.000000000000
|
|
0.232184400000 0.000000000000 0.000000000000
|
|
0.467941300000 0.000000000000 0.000000000000
|
|
0.362312000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.119332400000 0.000000000000
|
|
0.000000000000 -0.160854200000 0.000000000000
|
|
0.000000000000 1.143456400000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.868272400000 1.881288500000 0.544249300000 0.168714500000
|
|
|
|
0.068999100000 0.000000000000
|
|
0.316424000000 0.000000000000
|
|
0.744308300000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:6-311G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
11 5
|
|
|
|
4563.240000000000 682.024000000000 154.973000000000 44.455300000000 13.029000000000 1.827730000000 20.964200000000 4.803310000000 1.459330000000 0.483456000000 0.145585000000
|
|
|
|
0.001966700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015230600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076126900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.260801000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.616462000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.221006000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.114660000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.919999000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.003030700000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
20.964200000000 4.803310000000 1.459330000000 0.483456000000 0.145585000000
|
|
|
|
0.040248700000 0.000000000000 0.000000000000
|
|
0.237594000000 0.000000000000 0.000000000000
|
|
0.815854000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
C:6-31G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 2 1
|
|
10 4 1
|
|
|
|
3047.524880000000 457.369518000000 103.948685000000 29.210155300000 9.286663000000 3.163927000000 7.868272400000 1.881288500000 0.544249300000 0.168714500000
|
|
|
|
0.001834700000 0.000000000000 0.000000000000
|
|
0.014037300000 0.000000000000 0.000000000000
|
|
0.068842600000 0.000000000000 0.000000000000
|
|
0.232184400000 0.000000000000 0.000000000000
|
|
0.467941300000 0.000000000000 0.000000000000
|
|
0.362312000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.119332400000 0.000000000000
|
|
0.000000000000 -0.160854200000 0.000000000000
|
|
0.000000000000 1.143456400000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.868272400000 1.881288500000 0.544249300000 0.168714500000
|
|
|
|
0.068999100000 0.000000000000
|
|
0.316424000000 0.000000000000
|
|
0.744308300000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.800000000000
|
|
|
|
1.000000000000
|
|
|
|
C:6-311G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
11 5 1
|
|
|
|
4563.240000000000 682.024000000000 154.973000000000 44.455300000000 13.029000000000 1.827730000000 20.964200000000 4.803310000000 1.459330000000 0.483456000000 0.145585000000
|
|
|
|
0.001966700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015230600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076126900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.260801000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.616462000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.221006000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.114660000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.919999000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.003030700000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
20.964200000000 4.803310000000 1.459330000000 0.483456000000 0.145585000000
|
|
|
|
0.040248700000 0.000000000000 0.000000000000
|
|
0.237594000000 0.000000000000 0.000000000000
|
|
0.815854000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.626000000000
|
|
|
|
1.000000000000
|
|
|
|
C:6-31+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
11 5 1
|
|
|
|
3047.524900000000 457.369510000000 103.948690000000 29.210155000000 9.286663000000 3.163927000000 7.868272400000 1.881288500000 0.544249300000 0.168714400000 0.043800000000
|
|
|
|
0.001834700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014037300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.068842600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.232184400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.467941300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.362312000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.119332400000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.160854200000 0.000000000000 0.000000000000
|
|
0.000000000000 1.143456400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.868272400000 1.881288500000 0.544249300000 0.168714400000 0.043800000000
|
|
|
|
0.068999100000 0.000000000000 0.000000000000
|
|
0.316424000000 0.000000000000 0.000000000000
|
|
0.744308300000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.800000000000
|
|
|
|
1.000000000000
|
|
|
|
C:6-311+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 1
|
|
12 6 1
|
|
|
|
4563.240000000000 682.024000000000 154.973000000000 44.455300000000 13.029000000000 1.827730000000 20.964200000000 4.803310000000 1.459330000000 0.483456000000 0.145585000000 0.043800000000
|
|
|
|
0.001966600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015230600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076126900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.260801000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.616462000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.221006000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.114660000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.919999000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.003030600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
20.964200000000 4.803310000000 1.459330000000 0.483456000000 0.145585000000 0.043800000000
|
|
|
|
0.040248700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.237594000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.815854000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.626000000000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 2 1
|
|
7 4 1
|
|
|
|
1238.401693800000 186.290049920000 42.251176346000 11.676557932000 3.593050648200 0.402451473630 0.130901826680
|
|
|
|
0.005456883208 0.000000000000 0.000000000000
|
|
0.040638409211 0.000000000000 0.000000000000
|
|
0.180255938880 0.000000000000 0.000000000000
|
|
0.463151217550 0.000000000000 0.000000000000
|
|
0.440871733140 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.468097062100 2.010354514200 0.547710047070 0.152686137950
|
|
|
|
0.038387871728 0.000000000000
|
|
0.211170251120 0.000000000000
|
|
0.513281721140 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.800000000000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 2 1
|
|
7 4 1
|
|
|
|
1238.401693800000 186.290049920000 42.251176346000 11.676557932000 3.593050648200 0.402451473630 0.130901826680
|
|
|
|
0.005456883208 0.000000000000 0.000000000000
|
|
0.040638409211 0.000000000000 0.000000000000
|
|
0.180255938880 0.000000000000 0.000000000000
|
|
0.463151217550 0.000000000000 0.000000000000
|
|
0.440871733140 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.468097062100 2.010354514200 0.547710047070 0.152686137950
|
|
|
|
0.038387871728 0.000000000000
|
|
0.211170251120 0.000000000000
|
|
0.513281721140 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.800000000000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 3 2 1
|
|
11 6 2 1
|
|
|
|
13575.349682000000 2035.233368000000 463.225623590000 131.200195980000 42.853015891000 15.584185766000 6.206713850800 2.576489652700 0.576963394190 0.229728313580 0.095164440028
|
|
|
|
0.000222458144 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001723273825 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008925571531 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.035727984502 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110762599310 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.242956276260 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.414402634480 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.237449686550 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.697232244000 7.958262282600 2.378082688300 0.814332081830 0.288875472530 0.100568236710
|
|
|
|
0.005333365781 0.000000000000 0.000000000000
|
|
0.035864109092 0.000000000000 0.000000000000
|
|
0.142158733290 0.000000000000 0.000000000000
|
|
0.342704718450 0.000000000000 0.000000000000
|
|
0.000000000000 0.464458224330 0.000000000000
|
|
0.000000000000 0.000000000000 0.249557898740
|
|
|
|
1.097000000000 0.318000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.761000000000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 3 2 1
|
|
11 6 2 1
|
|
|
|
13575.349682000000 2035.233368000000 463.225623590000 131.200195980000 42.853015891000 15.584185766000 6.206713850800 2.576489652700 0.576963394190 0.229728313580 0.095164440028
|
|
|
|
0.000222458144 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001723273825 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008925571531 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.035727984502 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110762599310 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.242956276260 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.414402634480 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.237449686550 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.697232244000 7.958262282600 2.378082688300 0.814332081830 0.288875472530 0.100568236710
|
|
|
|
0.005333365781 0.000000000000 0.000000000000
|
|
0.035864109092 0.000000000000 0.000000000000
|
|
0.142158733290 0.000000000000 0.000000000000
|
|
0.342704718450 0.000000000000 0.000000000000
|
|
0.000000000000 0.464458224330 0.000000000000
|
|
0.000000000000 0.000000000000 0.249557898740
|
|
|
|
1.097000000000 0.318000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.761000000000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 4 3 2 1
|
|
15 8 3 2 1
|
|
|
|
67025.071028999999 10039.986537999999 2284.931691100000 647.141221300000 211.094723350000 76.177643862000 29.633839163000 12.187785081000 53.026006299000 15.258502776000 5.240395746400 2.290502237900 0.696732830060 0.275993373630 0.107398843890
|
|
|
|
0.000038736309 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000301079176 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001578791809 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006608708719 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023367123250 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070420716898 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.173603449530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.322923056480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.074897404492 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.761362209830 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
105.125550820000 24.884461066000 7.863723082600 2.840700183500 1.122713733500 0.460507255550 0.189375309130 0.075983791611
|
|
|
|
0.000846475538 0.000000000000 0.000000000000 0.000000000000
|
|
0.006627403853 0.000000000000 0.000000000000 0.000000000000
|
|
0.030120390419 0.000000000000 0.000000000000 0.000000000000
|
|
0.099951435476 0.000000000000 0.000000000000 0.000000000000
|
|
0.238262992820 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.848000000000 0.649000000000 0.228000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.419000000000 0.485000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.011000000000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 4 3 2 1
|
|
15 8 3 2 1
|
|
|
|
67025.071028999999 10039.986537999999 2284.931691100000 647.141221300000 211.094723350000 76.177643862000 29.633839163000 12.187785081000 53.026006299000 15.258502776000 5.240395746400 2.290502237900 0.696732830060 0.275993373630 0.107398843890
|
|
|
|
0.000038736309 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000301079176 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001578791809 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006608708719 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023367123250 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070420716898 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.173603449530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.322923056480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.074897404492 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.761362209830 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
105.125550820000 24.884461066000 7.863723082600 2.840700183500 1.122713733500 0.460507255550 0.189375309130 0.075983791611
|
|
|
|
0.000846475538 0.000000000000 0.000000000000 0.000000000000
|
|
0.006627403853 0.000000000000 0.000000000000 0.000000000000
|
|
0.030120390419 0.000000000000 0.000000000000 0.000000000000
|
|
0.099951435476 0.000000000000 0.000000000000 0.000000000000
|
|
0.238262992820 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.848000000000 0.649000000000 0.228000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.419000000000 0.485000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.011000000000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 2 2
|
|
8 4 2
|
|
|
|
1238.401693800000 186.290049920000 42.251176346000 11.676557932000 3.593050648200 0.402451473630 0.130901826680 0.067053540256
|
|
|
|
0.005456883208 0.000000000000 0.000000000000 0.000000000000
|
|
0.040638409211 0.000000000000 0.000000000000 0.000000000000
|
|
0.180255938880 0.000000000000 0.000000000000 0.000000000000
|
|
0.463151217550 0.000000000000 0.000000000000 0.000000000000
|
|
0.440871733140 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.468097062100 2.010354514200 0.547710047070 0.152686137950
|
|
|
|
0.038387871728 0.000000000000
|
|
0.211170251120 0.000000000000
|
|
0.513281721140 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.800000000000 0.117131851400
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 3 3 1
|
|
12 6 3 1
|
|
|
|
13575.349682000000 2035.233368000000 463.225623590000 131.200195980000 42.853015891000 15.584185766000 6.206713850800 2.576489652700 0.576963394190 0.229728313580 0.095164440028 0.048475401370
|
|
|
|
0.000222458144 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001723273825 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008925571531 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.035727984502 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110762599310 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.242956276260 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.414402634480 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.237449686550 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.697232244000 7.958262282600 2.378082688300 0.814332081830 0.288875472530 0.100568236710
|
|
|
|
0.005333365781 0.000000000000 0.000000000000
|
|
0.035864109092 0.000000000000 0.000000000000
|
|
0.142158733290 0.000000000000 0.000000000000
|
|
0.342704718450 0.000000000000 0.000000000000
|
|
0.000000000000 0.464458224330 0.000000000000
|
|
0.000000000000 0.000000000000 0.249557898740
|
|
|
|
1.097000000000 0.318000000000 0.090985336424
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.761000000000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 3 3 1
|
|
12 6 3 1
|
|
|
|
13575.349682000000 2035.233368000000 463.225623590000 131.200195980000 42.853015891000 15.584185766000 6.206713850800 2.576489652700 0.576963394190 0.229728313580 0.095164440028 0.048475401370
|
|
|
|
0.000222458144 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001723273825 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008925571531 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.035727984502 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110762599310 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.242956276260 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.414402634480 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.237449686550 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.697232244000 7.958262282600 2.378082688300 0.814332081830 0.288875472530 0.100568236710
|
|
|
|
0.005333365781 0.000000000000 0.000000000000
|
|
0.035864109092 0.000000000000 0.000000000000
|
|
0.142158733290 0.000000000000 0.000000000000
|
|
0.342704718450 0.000000000000 0.000000000000
|
|
0.000000000000 0.464458224330 0.000000000000
|
|
0.000000000000 0.000000000000 0.249557898740
|
|
|
|
1.097000000000 0.318000000000 0.090985336424
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.761000000000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 4 4 2 1
|
|
16 8 4 2 1
|
|
|
|
67025.071028999999 10039.986537999999 2284.931691100000 647.141221300000 211.094723350000 76.177643862000 29.633839163000 12.187785081000 53.026006299000 15.258502776000 5.240395746400 2.290502237900 0.696732830060 0.275993373630 0.107398843890 0.044981404899
|
|
|
|
0.000038736309 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000301079176 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001578791809 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006608708719 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023367123250 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070420716898 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.173603449530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.322923056480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.074897404492 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.761362209830 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
105.125550820000 24.884461066000 7.863723082600 2.840700183500 1.122713733500 0.460507255550 0.189375309130 0.075983791611
|
|
|
|
0.000846475538 0.000000000000 0.000000000000 0.000000000000
|
|
0.006627403853 0.000000000000 0.000000000000 0.000000000000
|
|
0.030120390419 0.000000000000 0.000000000000 0.000000000000
|
|
0.099951435476 0.000000000000 0.000000000000 0.000000000000
|
|
0.238262992820 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.848000000000 0.649000000000 0.228000000000 0.076889830417
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.419000000000 0.485000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.011000000000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 4 4 2 1
|
|
16 8 4 2 1
|
|
|
|
67025.071028999999 10039.986537999999 2284.931691100000 647.141221300000 211.094723350000 76.177643862000 29.633839163000 12.187785081000 53.026006299000 15.258502776000 5.240395746400 2.290502237900 0.696732830060 0.275993373630 0.107398843890 0.044981404899
|
|
|
|
0.000038736309 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000301079176 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001578791809 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006608708719 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023367123250 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070420716898 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.173603449530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.322923056480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.074897404492 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.761362209830 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
105.125550820000 24.884461066000 7.863723082600 2.840700183500 1.122713733500 0.460507255550 0.189375309130 0.075983791611
|
|
|
|
0.000846475538 0.000000000000 0.000000000000 0.000000000000
|
|
0.006627403853 0.000000000000 0.000000000000 0.000000000000
|
|
0.030120390419 0.000000000000 0.000000000000 0.000000000000
|
|
0.099951435476 0.000000000000 0.000000000000 0.000000000000
|
|
0.238262992820 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.848000000000 0.649000000000 0.228000000000 0.076889830417
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.419000000000 0.485000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.011000000000
|
|
|
|
1.000000000000
|
|
|
|
C:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
10 5
|
|
|
|
4233.000000000000 634.900000000000 146.100000000000 42.500000000000 14.190000000000 5.148000000000 1.967000000000 5.148000000000 0.496200000000 0.153300000000
|
|
|
|
0.001220000000 0.000000000000 0.000000000000
|
|
0.009342000000 0.000000000000 0.000000000000
|
|
0.045452000000 0.000000000000 0.000000000000
|
|
0.154657000000 0.000000000000 0.000000000000
|
|
0.358866000000 0.000000000000 0.000000000000
|
|
0.438632000000 0.000000000000 0.000000000000
|
|
0.145918000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.168367000000 0.000000000000
|
|
0.000000000000 1.060091000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
18.160000000000 3.986000000000 1.143000000000 0.359400000000 0.114600000000
|
|
|
|
0.018539000000 0.000000000000
|
|
0.115436000000 0.000000000000
|
|
0.386188000000 0.000000000000
|
|
0.640114000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 5 4 2
|
|
7 5 4 2
|
|
|
|
62.745300000000 13.804500000000 4.772770000000 1.513330000000 0.782697000000 0.409072000000 0.206796000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
20.885100000000 6.005230000000 1.720600000000 0.754465000000 0.321667000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.171500000000 2.678440000000 0.922515000000 0.340842000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.742930000000 0.895756000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 6 5 3 1
|
|
8 6 5 3 1
|
|
|
|
280.556611880000 60.230247191000 22.116650824000 6.862093289600 1.562254953900 0.912450454950 0.502749170440 0.215823487490
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
24.231865176000 6.476451418500 2.129088467700 1.037563974600 0.549412750460 0.281526522310
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.718981081500 3.035147500300 1.467773756200 0.573708279090 0.290555896680
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.275620130300 1.196889885200 0.541574872160
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.216610163800
|
|
|
|
1.000000000000
|
|
|
|
C:cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 6 5 3 1
|
|
8 7 6 5 3 1
|
|
|
|
221.309708160000 47.118565820000 9.171526760000 4.179168230000 1.639209380000 0.872371340000 0.489645620000 0.249261450000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
49.862264980000 12.325982010000 3.590642310000 1.688444020000 1.053381830000 0.517168170000 0.245451730000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
16.935433640000 5.640286910000 2.204215290000 1.031012400000 0.599455540000 0.352145020000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.448411150000 2.263013960000 1.738978440000 0.729794870000 0.348632560000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.812776150000 1.349557580000 0.713256740000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.486936110000
|
|
|
|
1.000000000000
|
|
|
|
C:cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 8 7 6 4 3 1
|
|
10 8 7 6 4 3 1
|
|
|
|
247.064000000000 53.400400000000 13.932000000000 6.151790000000 2.838270000000 1.697980000000 0.944763000000 0.555806000000 0.257433000000 0.118498000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
51.517500000000 14.097200000000 5.053190000000 2.540790000000 1.420590000000 0.705145000000 0.353612000000 0.223793000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
12.844800000000 4.999910000000 3.000150000000 1.639980000000 0.759964000000 0.413013000000 0.211749000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.559750000000 3.116540000000 2.054360000000 1.114180000000 0.603184000000 0.334627000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.244100000000 2.155990000000 1.023150000000 0.593235000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.702190000000 1.508080000000 0.860125000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.702580000000
|
|
|
|
1.000000000000
|
|
|
|
C:cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
12 10 8 7 6 4 3 1
|
|
12 10 8 7 6 4 3 1
|
|
|
|
504.364000000000 118.217000000000 42.985700000000 16.737100000000 8.630620000000 4.990190000000 2.698540000000 1.427110000000 0.740874000000 0.408988000000 0.226045000000 0.126087000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
80.049600000000 22.319200000000 9.541380000000 3.697400000000 2.145030000000 1.232360000000 0.778061000000 0.492114000000 0.278011000000 0.150340000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
14.552700000000 5.041250000000 2.595680000000 1.731010000000 1.131390000000 0.624443000000 0.316655000000 0.152730000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.244900000000 4.771320000000 2.736820000000 1.581930000000 0.842884000000 0.562389000000 0.311513000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.490360000000 3.104140000000 1.892170000000 1.191150000000 0.781868000000 0.385825000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.068550000000 2.396880000000 1.263080000000 0.794718000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.016570000000 1.983220000000 1.134620000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.980220000000
|
|
|
|
1.000000000000
|
|
|
|
C:aug-cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 6 5 3
|
|
8 6 5 3
|
|
|
|
62.745300000000 13.804500000000 4.772770000000 1.513330000000 0.782697000000 0.409072000000 0.206796000000 0.073830101900
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
20.885100000000 6.005230000000 1.720600000000 0.754465000000 0.321667000000 0.125952566540
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.171500000000 2.678440000000 0.922515000000 0.340842000000 0.110211248930
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.742930000000 0.895756000000 0.317146248290
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 6 4 2
|
|
9 7 6 4 2
|
|
|
|
280.556611880000 60.230247191000 22.116650824000 6.862093289600 1.562254953900 0.912450454950 0.502749170440 0.215823487490 0.101536278610
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
24.231865176000 6.476451418500 2.129088467700 1.037563974600 0.549412750460 0.281526522310 0.115059544360
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.718981081500 3.035147500300 1.467773756200 0.573708279090 0.290555896680 0.148904560050
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.275620130300 1.196889885200 0.541574872160 0.201792770370
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.216610163800 0.435997529450
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 8 7 6 4 2
|
|
9 8 7 6 4 2
|
|
|
|
221.309708160000 47.118565820000 9.171526760000 4.179168230000 1.639209380000 0.872371340000 0.489645620000 0.249261450000 0.091582248100
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
49.862264980000 12.325982010000 3.590642310000 1.688444020000 1.053381830000 0.517168170000 0.245451730000 0.104572102170
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
16.935433640000 5.640286910000 2.204215290000 1.031012400000 0.599455540000 0.352145020000 0.140520145540
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.448411150000 2.263013960000 1.738978440000 0.729794870000 0.348632560000 0.158836844210
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.812776150000 1.349557580000 0.713256740000 0.324359139730
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.486936110000 0.659348293010
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
11 9 8 7 5 4 2
|
|
11 9 8 7 5 4 2
|
|
|
|
247.064000000000 53.400400000000 13.932000000000 6.151790000000 2.838270000000 1.697980000000 0.944763000000 0.555806000000 0.257433000000 0.118498000000 0.062544700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
51.517500000000 14.097200000000 5.053190000000 2.540790000000 1.420590000000 0.705145000000 0.353612000000 0.223793000000 0.090000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
12.844800000000 4.999910000000 3.000150000000 1.639980000000 0.759964000000 0.413013000000 0.211749000000 0.084789300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.559750000000 3.116540000000 2.054360000000 1.114180000000 0.603184000000 0.334627000000 0.135351000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.244100000000 2.155990000000 1.023150000000 0.593235000000 0.241717000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.702190000000 1.508080000000 0.860125000000 0.475436000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.702580000000 0.833067000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
13 11 9 8 7 5 4 2
|
|
13 11 9 8 7 5 4 2
|
|
|
|
504.364000000000 118.217000000000 42.985700000000 16.737100000000 8.630620000000 4.990190000000 2.698540000000 1.427110000000 0.740874000000 0.408988000000 0.226045000000 0.126087000000 0.070330800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
80.049600000000 22.319200000000 9.541380000000 3.697400000000 2.145030000000 1.232360000000 0.778061000000 0.492114000000 0.278011000000 0.150340000000 0.081299400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
14.552700000000 5.041250000000 2.595680000000 1.731010000000 1.131390000000 0.624443000000 0.316655000000 0.152730000000 0.073665200000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.244900000000 4.771320000000 2.736820000000 1.581930000000 0.842884000000 0.562389000000 0.311513000000 0.122113000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.490360000000 3.104140000000 1.892170000000 1.191150000000 0.781868000000 0.385825000000 0.193209000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.068550000000 2.396880000000 1.263080000000 0.794718000000 0.383145000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.016570000000 1.983220000000 1.134620000000 0.639485000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.980220000000 0.989427000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pwCVDZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
11 8 6 3
|
|
11 8 6 3
|
|
|
|
62.745300000000 13.804500000000 4.772770000000 1.513330000000 0.782697000000 0.409072000000 0.206796000000 275.886000000000 34.141700000000 8.290100000000 0.073830101918
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
20.885100000000 6.005230000000 1.720600000000 0.754465000000 0.321667000000 62.827200000000 10.179500000000 0.125952566540
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.171500000000 2.678440000000 0.922515000000 0.340842000000 28.447900000000 0.110211248930
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.742930000000 0.895756000000 0.317146248290
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pwCVTZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
13 10 8 5 2
|
|
13 10 8 5 2
|
|
|
|
280.556611880000 60.230247191000 22.116650824000 6.862093289600 1.562254953900 0.912450454950 0.502749170440 0.215823487490 508.680000000000 129.992000000000 39.027700000000 2.917290000000 0.101536278610
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
24.231865176000 6.476451418500 2.129088467700 1.037563974600 0.549412750460 0.281526522310 60.864400000000 15.245600000000 3.049570000000 0.115059544360
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.718981081500 3.035147500300 1.467773756200 0.573708279090 0.290555896680 24.406100000000 5.738150000000 0.148904560050
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.275620130300 1.196889885200 0.541574872160 6.490130000000 0.201792770370
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.216610163800 0.435997529450
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pwCVQZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
13 12 10 8 5 2
|
|
13 12 10 8 5 2
|
|
|
|
221.309708160000 47.118565820000 9.171526760000 4.179168230000 1.639209380000 0.872371340000 0.489645620000 0.249261450000 944.918000000000 70.501700000000 27.921300000000 6.191070000000 0.091582248080
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
49.862264980000 12.325982010000 3.590642310000 1.688444020000 1.053381830000 0.517168170000 0.245451730000 200.147000000000 93.459000000000 27.869000000000 6.545490000000 0.104572102170
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
16.935433640000 5.640286910000 2.204215290000 1.031012400000 0.599455540000 0.352145020000 54.712800000000 25.225700000000 3.292230000000 0.140520145540
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.448411150000 2.263013960000 1.738978440000 0.729794870000 0.348632560000 21.921900000000 10.263100000000 0.158836844210
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.812776150000 1.349557580000 0.713256740000 7.392050000000 0.324359139730
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.486936110000 0.659348293010
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pwCV5Z-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
15 13 12 10 7 5 2
|
|
15 13 12 10 7 5 2
|
|
|
|
247.064000000000 53.400400000000 13.932000000000 6.151790000000 2.838270000000 1.697980000000 0.944763000000 0.555806000000 0.257433000000 0.118498000000 1042.410000000000 100.936000000000 25.598900000000 8.482930000000 0.062544700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
51.517500000000 14.097200000000 5.053190000000 2.540790000000 1.420590000000 0.705145000000 0.353612000000 0.223793000000 138.104000000000 26.007200000000 8.803070000000 3.509960000000 0.090000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
12.844800000000 4.999910000000 3.000150000000 1.639980000000 0.759964000000 0.413013000000 0.211749000000 88.155700000000 36.140000000000 24.190200000000 8.532080000000 0.084789300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.559750000000 3.116540000000 2.054360000000 1.114180000000 0.603184000000 0.334627000000 46.252900000000 26.452800000000 12.000000000000 0.135351000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.244100000000 2.155990000000 1.023150000000 0.593235000000 18.004200000000 8.734390000000 0.241717000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.702190000000 1.508080000000 0.860125000000 8.555530000000 0.475436000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.702580000000 0.833067000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 1
|
|
8 6 5 3
|
|
|
|
281.476933160000 59.862606910000 23.282844920000 9.433654390000 3.311579470000 1.074385790000 0.405917000000 0.206827820000
|
|
|
|
0.489117480000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.525066440000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.532780710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
24.794322760000 6.379086780000 2.736198270000 1.131807850000 0.491712800000 0.237605910000
|
|
|
|
1.275058290000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.306596480000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.067687960000 3.411676890000 1.415016150000 0.587934860000 0.257530870000
|
|
|
|
0.470111190000 0.000000000000 0.000000000000 0.000000000000
|
|
1.341124420000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.387017350000 1.160679920000 0.552898170000
|
|
|
|
0.790936130000
|
|
1.391799840000
|
|
0.105324690000
|
|
|
|
C:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 1
|
|
8 6 5 3
|
|
|
|
281.476933160000 59.862606910000 23.282844920000 9.433654390000 3.311579470000 1.074385790000 0.405917000000 0.206827820000
|
|
|
|
0.489117480000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.525066440000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.532780710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
24.794322760000 6.379086780000 2.736198270000 1.131807850000 0.491712800000 0.237605910000
|
|
|
|
1.275058290000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.306596480000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.067687960000 3.411676890000 1.415016150000 0.587934860000 0.257530870000
|
|
|
|
0.470111190000 0.000000000000 0.000000000000 0.000000000000
|
|
1.341124420000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.387017350000 1.160679920000 0.552898170000
|
|
|
|
0.790936130000
|
|
1.391799840000
|
|
0.105324690000
|
|
|
|
C:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 6 4 3 1
|
|
8 6 5 3 1
|
|
|
|
281.476933160000 59.862606910000 23.282844920000 9.433654390000 3.311579470000 1.074385790000 0.405917000000 0.206827820000
|
|
|
|
0.489117480000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.525066440000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.532780710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
24.794322760000 6.379086780000 2.736198270000 1.131807850000 0.491712800000 0.237605910000
|
|
|
|
1.275058290000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.306596480000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.067687960000 3.411676890000 1.415016150000 0.587934860000 0.257530870000
|
|
|
|
0.470111190000 0.000000000000 0.000000000000 0.000000000000
|
|
1.341124420000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.387017350000 1.160679920000 0.552898170000
|
|
|
|
0.790936130000 0.000000000000 0.000000000000
|
|
0.000000000000 1.391799840000 0.000000000000
|
|
0.000000000000 0.000000000000 0.105324690000
|
|
|
|
1.228847070000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 6 4 3 1
|
|
8 6 5 3 1
|
|
|
|
281.476933160000 59.862606910000 23.282844920000 9.433654390000 3.311579470000 1.074385790000 0.405917000000 0.206827820000
|
|
|
|
0.489117480000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.525066440000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.532780710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
24.794322760000 6.379086780000 2.736198270000 1.131807850000 0.491712800000 0.237605910000
|
|
|
|
1.275058290000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.306596480000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.067687960000 3.411676890000 1.415016150000 0.587934860000 0.257530870000
|
|
|
|
0.470111190000 0.000000000000 0.000000000000 0.000000000000
|
|
1.341124420000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.387017350000 1.160679920000 0.552898170000
|
|
|
|
0.790936130000 0.000000000000 0.000000000000
|
|
0.000000000000 1.391799840000 0.000000000000
|
|
0.000000000000 0.000000000000 0.105324690000
|
|
|
|
1.228847070000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-QZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 8 7 5 3 1
|
|
9 8 7 5 3 1
|
|
|
|
202.295000000000 51.331300000000 18.656300000000 9.757020000000 2.087420000000 1.364060000000 0.755212000000 0.393118000000 0.238355000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
55.228400000000 14.017800000000 6.127450000000 3.215010000000 1.523540000000 0.803065000000 0.398910000000 0.211955000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.153900000000 6.514900000000 3.395140000000 1.782730000000 1.029130000000 0.522022000000 0.320372000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.448411150000 2.263013960000 1.738978440000 0.729794870000 0.348632560000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.812776150000 1.349557580000 0.713256740000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.486936110000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 8 7 5 3 1
|
|
9 8 7 5 3 1
|
|
|
|
202.295000000000 51.331300000000 18.656300000000 9.757020000000 2.087420000000 1.364060000000 0.755212000000 0.393118000000 0.238355000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
55.228400000000 14.017800000000 6.127450000000 3.215010000000 1.523540000000 0.803065000000 0.398910000000 0.211955000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.153900000000 6.514900000000 3.395140000000 1.782730000000 1.029130000000 0.522022000000 0.320372000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.448411150000 2.263013960000 1.738978440000 0.729794870000 0.348632560000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.812776150000 1.349557580000 0.713256740000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.486936110000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 5 2
|
|
9 7 6 4
|
|
|
|
281.476933160000 59.862606910000 23.282844920000 9.433654390000 3.311579470000 1.074385790000 0.405917000000 0.206827820000 0.113357000000
|
|
|
|
0.489117480000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.525066440000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.532780710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
24.794322760000 6.379086780000 2.736198270000 1.131807850000 0.491712800000 0.237605910000 0.160116000000
|
|
|
|
1.275058290000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.306596480000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.067687960000 3.411676890000 1.415016150000 0.587934860000 0.257530870000 0.101879000000
|
|
|
|
0.470111190000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.341124420000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.387017350000 1.160679920000 0.552898170000 0.301853000000
|
|
|
|
0.790936130000 0.000000000000
|
|
1.391799840000 0.000000000000
|
|
0.105324690000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 5 4 1
|
|
9 7 6 4 1
|
|
|
|
281.476933160000 59.862606910000 23.282844920000 9.433654390000 3.311579470000 1.074385790000 0.405917000000 0.206827820000 0.115902000000
|
|
|
|
0.489117480000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.525066440000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.532780710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
24.794322760000 6.379086780000 2.736198270000 1.131807850000 0.491712800000 0.237605910000 0.141818000000
|
|
|
|
1.275058290000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.306596480000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.067687960000 3.411676890000 1.415016150000 0.587934860000 0.257530870000 0.126690000000
|
|
|
|
0.470111190000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.341124420000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.387017350000 1.160679920000 0.552898170000 0.211591000000
|
|
|
|
0.790936130000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.391799840000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.105324690000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.228847070000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 5 4 1
|
|
9 7 6 4 1
|
|
|
|
281.476933160000 59.862606910000 23.282844920000 9.433654390000 3.311579470000 1.074385790000 0.405917000000 0.206827820000 0.115902000000
|
|
|
|
0.489117480000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.525066440000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.532780710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
24.794322760000 6.379086780000 2.736198270000 1.131807850000 0.491712800000 0.237605910000 0.141818000000
|
|
|
|
1.275058290000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.306596480000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.067687960000 3.411676890000 1.415016150000 0.587934860000 0.257530870000 0.126690000000
|
|
|
|
0.470111190000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.341124420000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.387017350000 1.160679920000 0.552898170000 0.211591000000
|
|
|
|
0.790936130000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.391799840000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.105324690000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.228847070000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
10 9 8 6 3 1
|
|
10 9 8 6 3 1
|
|
|
|
202.295000000000 51.331300000000 18.656300000000 9.757020000000 2.087420000000 1.364060000000 0.755212000000 0.393118000000 0.238355000000 0.139405000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
55.228400000000 14.017800000000 6.127450000000 3.215010000000 1.523540000000 0.803065000000 0.398910000000 0.211955000000 0.136589000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.153900000000 6.514900000000 3.395140000000 1.782730000000 1.029130000000 0.522022000000 0.320372000000 0.144917000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.448411150000 2.263013960000 1.738978440000 0.729794870000 0.348632560000 0.167119000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.812776150000 1.349557580000 0.713256740000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.486936110000
|
|
|
|
1.000000000000
|
|
|
|
C:cc-pVDZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
10 7 5 2
|
|
10 7 5 2
|
|
|
|
1113.986771900000 369.162341800000 121.792752320000 48.127114540000 20.365074004000 8.088359685600 2.506865657000 1.243853738000 0.484498996010 0.191851602960
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
102.991762490000 28.132594009000 9.836431817300 3.349054498000 1.494761861300 0.576901088990 0.203200632910
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.594068356000 3.599719536600 1.335569109400 0.519497649540 0.199541252000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.194866338369 0.415866338369
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:cc-pVTZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 7 5 2 1
|
|
10 7 5 2 1
|
|
|
|
1113.986771900000 369.162341800000 121.792752320000 48.127114540000 20.365074004000 8.088359685600 2.506865657000 1.243853738000 0.484498996010 0.191851602960
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
102.991762490000 28.132594009000 9.836431817300 3.349054498000 1.494761861300 0.576901088990 0.203200632910
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.594068356000 3.599719536600 1.335569109400 0.519497649540 0.199541252000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.194866338369 0.415866338369
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.858866338369
|
|
|
|
1.000000000000
|
|
|
|
C:cc-pVQZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
10 7 5 3 2 1
|
|
10 7 5 3 2 1
|
|
|
|
1113.986771900000 369.162341800000 121.792752320000 48.127114540000 20.365074004000 8.088359685600 2.506865657000 1.243853738000 0.484498996010 0.191851602960
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
102.991762490000 28.132594009000 9.836431817300 3.349054498000 1.494761861300 0.576901088990 0.203200632910
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.594068356000 3.599719536600 1.335569109400 0.519497649540 0.199541252000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.953900000000 0.754900000000 0.333900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.524900000000 0.590900000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.116900000000
|
|
|
|
1.000000000000
|
|
|
|
C:cc-pV5Z-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 7 5 4 3 2 1
|
|
10 7 5 4 3 2 1
|
|
|
|
1113.986771900000 369.162341800000 121.792752320000 48.127114540000 20.365074004000 8.088359685600 2.506865657000 1.243853738000 0.484498996010 0.191851602960
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
102.991762490000 28.132594009000 9.836431817300 3.349054498000 1.494761861300 0.576901088990 0.203200632910
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.594068356000 3.599719536600 1.335569109400 0.519497649540 0.199541252000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.222980000000 1.321980000000 0.573980000000 0.279980000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.094980000000 0.926980000000 0.438980000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.841980000000 0.766980000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.347980000000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 8 5 1 1
|
|
14 10 6 2 1
|
|
|
|
384.443824100000 167.562663100000 76.619620300000 36.679529300000 18.338091700000 9.547063400000 5.158414300000 2.881670100000 1.657352200000 0.976810200000 0.587020000000 0.357792700000 0.219955000000 0.135607700000
|
|
|
|
0.182578675800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.119704336500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.516173767900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.535615651400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.601899745700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.191658838400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
62.067956100000 20.012750700000 10.205359400000 5.636704500000 2.874491800000 1.451379100000 0.732832700000 0.370025600000 0.186836000000 0.095282100000
|
|
|
|
0.257473300900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.585660218400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.517566216700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.568185550000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.282005700000 4.378948600000 1.751769900000 0.716485200000 0.297040200000 0.123708700000
|
|
|
|
0.134341852600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.419990864900 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.897529910400 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.878622700000 0.686035800000
|
|
|
|
0.623710940500
|
|
0.781655079100
|
|
|
|
1.143060200000
|
|
|
|
1.000000000000
|
|
|
|
C:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 4 3 1 1
|
|
12 5 4 2 1
|
|
|
|
1861.091633100000 642.993976400000 235.110572500000 90.702889400000 36.779455200000 15.604627300000 6.890729400000 3.147885000000 1.477728700000 0.707646600000 0.343012200000 0.166945300000
|
|
|
|
0.074417100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.165395700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.557648400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.310829800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.169468100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.766884600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293076900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.170870200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.164155300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.414994100000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.162436600000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.020767500000
|
|
|
|
13.547289200000 5.466941900000 2.175172100000 0.858219400000 0.337672000000
|
|
|
|
-0.020647700000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.011528200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.045591400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002836000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.018187500000
|
|
|
|
5.928725300000 1.980920900000 0.805541700000 0.353124400000
|
|
|
|
-0.022594800000 0.000000000000 0.000000000000
|
|
-0.047682700000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.036537200000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.014541700000
|
|
|
|
1.675562600000 0.599753600000
|
|
|
|
0.008879800000
|
|
0.006990300000
|
|
|
|
1.002460000000
|
|
|
|
-0.002219200000
|
|
|
|
C:aug-cc-pVDZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 5 4 3 1
|
|
4 5 4 3 1
|
|
|
|
6.547563000000 1.807741000000 0.499106000000 0.073601000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.153659000000 1.018656000000 0.481813000000 0.227892000000 0.095295000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.107669000000 3.347320000000 1.381969000000 0.333056000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.652750000000 0.891821000000 0.301896000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.973489000000
|
|
|
|
1.000000000000
|
|
|
|
C:aug-cc-pVTZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 5 4 3 2
|
|
4 5 4 3 2
|
|
|
|
3.964205000000 1.350899000000 0.347160000000 0.071296000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.363437000000 1.079380000000 0.571981000000 0.180551000000 0.053629000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.948435000000 2.042078000000 0.499205000000 0.149738000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.489720000000 1.360408000000 0.506969000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.603084000000 0.583231000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:aug-cc-pVQZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
4 5 4 3 2 1
|
|
4 5 4 3 2 1
|
|
|
|
1.924328000000 0.432835000000 0.165868000000 0.062311000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.134944000000 1.221757000000 0.047059000000 0.151311000000 0.069085000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.110401000000 1.234971000000 0.339088000000 0.114693000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.452225000000 0.726248000000 0.314425000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.190809000000 0.675927000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.155657000000
|
|
|
|
1.000000000000
|
|
|
|
C:aug-cc-pV5Z-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
4 5 4 3 3 2 1
|
|
4 5 4 3 3 2 1
|
|
|
|
4.500495000000 1.103587000000 0.384933000000 0.152658000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.160664000000 1.626163000000 0.678328000000 0.299745000000 0.121920000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.138089000000 5.244543000000 1.990505000000 0.754246000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.904034000000 1.255807000000 0.540840000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.524920000000 1.012792000000 0.114786000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.339630000000 0.391317000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.245967000000
|
|
|
|
1.000000000000
|
|
|
|
C:cc-pVDZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 4 4 3 1
|
|
4 4 4 3 1
|
|
|
|
5.222730000000 2.160443000000 0.487073000000 0.074325000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.082292000000 0.574288000000 0.255889000000 0.080946000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.731509000000 1.753517000000 0.666600000000 0.155483000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.082340000000 1.078091000000 0.400462000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.042378000000
|
|
|
|
1.000000000000
|
|
|
|
C:cc-pVTZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 4 4 3 2
|
|
4 4 4 3 2
|
|
|
|
1.776221000000 0.434830000000 0.170068000000 0.062864000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.544366000000 1.236476000000 0.433069000000 0.151019000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.314041000000 1.475516000000 0.451113000000 0.122335000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.649607000000 2.271211000000 0.653209000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.748891000000 0.675753000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
C:cc-pVQZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
4 4 4 3 2 1
|
|
4 4 4 3 2 1
|
|
|
|
2.604413000000 1.013644000000 0.393415000000 0.152987000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.246533000000 1.821529000000 0.709380000000 0.291643000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
12.104929000000 2.132189000000 0.817333000000 0.313524000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.464527000000 0.961758000000 0.394736000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.833441000000 0.787286000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.228091000000
|
|
|
|
1.000000000000
|
|
|
|
C:cc-pVTZ-RI-JK-dual
|
|
Csoka's dual auxiliary basis
|
|
|
|
4
|
|
0 1 2 3
|
|
10 6 4 1
|
|
10 7 5 2
|
|
|
|
780.208260386399 471.816530599118 519.136733368509 54.169363982533 18.272534091813 6.292583831106 2.882857586189 1.255811861901 0.470440522807 0.085059058423
|
|
|
|
1.000088259082 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 1.000313306264 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.999920033186 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 1.000221916865 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000286033417 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000024989539 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000788385995 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000071212339 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000284362835 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000256744291
|
|
|
|
74.466289320559 47.919618879127 3.359999684775 2.595140661709 1.450111061916 0.537907784764 0.217321343376
|
|
|
|
0.999819809837 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.998816688439 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.999866532570 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.999892506795 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000612259919 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000006145828
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
|
|
12.766205741126 2.780122685812 1.400458941315 0.394141174737 0.230966262525
|
|
|
|
1.000276640257 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 1.000135494901 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.999918208535 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 1.001152788913
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
|
|
0.993672076108 0.444163118130
|
|
|
|
0.999955673664
|
|
0.000000000100
|
|
|
|
C:cc-pVQZ-RI-JK-dual
|
|
Csoka's dual auxiliary basis
|
|
|
|
4
|
|
0 1 2 3
|
|
10 7 3 1
|
|
10 7 5 2
|
|
|
|
354384.107413041755 745.607842978928 323.651321007366 7.440205929814 53.815972530809 4.893917267162 3.045675193507 1.290522139736 0.676470022779 0.106511686084
|
|
|
|
1.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001
|
|
0.000000000001 1.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001
|
|
0.000000000001 0.000000000001 1.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001
|
|
0.000000000001 0.000000000001 0.000000000001 1.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001
|
|
0.000000000001 0.000000000001 0.000000000001 0.000000000001 1.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001
|
|
0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 1.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001
|
|
0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 1.000000000001 0.000000000001 0.000000000001 0.000000000001
|
|
0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 1.000000000001 0.000000000001 0.000000000001
|
|
0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 1.000000000001 0.000000000001
|
|
0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 1.000000000001
|
|
|
|
312.889109926504 52.255214604315 38.456905865571 9.670020338852 1.586699403095 0.620035138815 0.120455241581
|
|
|
|
1.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001
|
|
0.000000000001 1.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001
|
|
0.000000000001 0.000000000001 1.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001
|
|
0.000000000001 0.000000000001 0.000000000001 1.000000000001 0.000000000001 0.000000000001 0.000000000001
|
|
0.000000000001 0.000000000001 0.000000000001 0.000000000001 1.000000000001 0.000000000001 0.000000000001
|
|
0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 1.000000000001 0.000000000001
|
|
0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 1.000000000001
|
|
|
|
2.115724642492 6.976753356475 0.547354388869 0.394920750924 0.144068347101
|
|
|
|
1.000000000001 0.000000000001 0.000000000001
|
|
0.000000000001 1.000000000001 0.000000000001
|
|
0.000000000001 0.000000000001 1.000000000001
|
|
0.000000000001 0.000000000001 0.000000000001
|
|
0.000000000001 0.000000000001 0.000000000001
|
|
|
|
1.142058081581 0.575410192121
|
|
|
|
1.000000000001
|
|
0.000000000001
|
|
|