mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
5113 lines
631 KiB
Plaintext
Executable File
5113 lines
631 KiB
Plaintext
Executable File
Ar: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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4 3 1
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12 8 1
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145700.000000000000 21840.000000000000 4972.000000000000 1408.000000000000 459.700000000000 165.900000000000 64.690000000000 26.440000000000 7.628000000000 2.996000000000 0.650400000000 0.233700000000
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0.000236700000 -0.000067490000 0.000021050000 0.000000000000
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0.001835230000 -0.000518520000 0.000162570000 0.000000000000
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0.009528600000 -0.002748250000 0.000855460000 0.000000000000
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0.038628300000 -0.011100700000 0.003497450000 0.000000000000
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0.124081000000 -0.038482000000 0.012015600000 0.000000000000
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0.296471000000 -0.099759900000 0.032136800000 0.000000000000
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0.422068000000 -0.203088000000 0.065527900000 0.000000000000
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0.241711000000 -0.135608000000 0.049937000000 0.000000000000
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0.020050900000 0.507195000000 -0.229769000000 0.000000000000
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-0.003610000000 0.612898000000 -0.421006000000 0.000000000000
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0.000975610000 0.044296800000 0.642331000000 0.000000000000
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-0.000411320000 -0.008992780000 0.567540000000 1.000000000000
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453.700000000000 106.800000000000 33.730000000000 12.130000000000 4.594000000000 1.678000000000 0.590900000000 0.185200000000
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0.005705550000 -0.001606550000 0.000000000000
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0.043046000000 -0.012171400000 0.000000000000
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0.176591000000 -0.052078900000 0.000000000000
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0.406863000000 -0.123737000000 0.000000000000
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0.452549000000 -0.151619000000 0.000000000000
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0.122801000000 0.142425000000 0.000000000000
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-0.004459960000 0.584501000000 0.000000000000
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0.002052250000 0.437540000000 1.000000000000
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0.738000000000
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1.000000000000
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Ar: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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5 4 2 1
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15 9 2 1
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545000.000000000000 81640.000000000000 18580.000000000000 5261.000000000000 1717.000000000000 619.900000000000 241.600000000000 99.790000000000 43.150000000000 19.140000000000 7.488000000000 3.205000000000 1.196000000000 0.520400000000 0.195400000000
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0.000045580000 -0.000012960000 0.000004050000 0.000000000000 0.000000000000
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0.000354110000 -0.000100430000 0.000031370000 0.000000000000 0.000000000000
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0.001857970000 -0.000529580000 0.000165650000 0.000000000000 0.000000000000
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0.007768510000 -0.002213960000 0.000691660000 0.000000000000 0.000000000000
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0.027423200000 -0.007968450000 0.002497900000 0.000000000000 0.000000000000
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0.082383600000 -0.024580300000 0.007710740000 0.000000000000 0.000000000000
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0.201230000000 -0.065779800000 0.020871400000 0.000000000000 0.000000000000
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0.356781000000 -0.137942000000 0.044396500000 0.000000000000 0.000000000000
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0.349563000000 -0.201630000000 0.068022400000 0.000000000000 0.000000000000
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0.118266000000 -0.041283400000 0.014135000000 0.000000000000 0.000000000000
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0.005601900000 0.484680000000 -0.207489000000 0.000000000000 0.000000000000
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0.000483470000 0.579224000000 -0.425045000000 0.000000000000 0.000000000000
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-0.000148090000 0.087908300000 0.070485500000 1.000000000000 0.000000000000
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0.000029200000 -0.007275530000 0.733627000000 0.000000000000 0.000000000000
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-0.000023160000 0.002328840000 0.396005000000 0.000000000000 1.000000000000
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761.800000000000 180.200000000000 57.500000000000 21.240000000000 8.388000000000 3.416000000000 1.206000000000 0.452300000000 0.154500000000
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0.002369760000 -0.000667210000 0.000000000000 0.000000000000
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0.019019900000 -0.005327170000 0.000000000000 0.000000000000
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0.088080700000 -0.025549400000 0.000000000000 0.000000000000
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0.256377000000 -0.075719700000 0.000000000000 0.000000000000
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0.438711000000 -0.141133000000 0.000000000000 0.000000000000
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0.347569000000 -0.093276800000 0.000000000000 0.000000000000
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0.056674000000 0.282872000000 1.000000000000 0.000000000000
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-0.005238820000 0.562450000000 0.000000000000 0.000000000000
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0.001643760000 0.325059000000 0.000000000000 1.000000000000
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0.410000000000 1.254000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.890000000000
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1.000000000000
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Ar: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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6 5 3 2 1
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16 11 3 2 1
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950600.000000000000 142300.000000000000 32360.000000000000 9145.000000000000 2970.000000000000 1064.000000000000 410.800000000000 168.000000000000 71.990000000000 31.670000000000 12.890000000000 5.929000000000 2.678000000000 0.941600000000 0.423900000000 0.171400000000
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0.000022750000 -0.000006460000 0.000002020000 0.000000000000 0.000000000000 0.000000000000
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0.000176940000 -0.000050230000 0.000015690000 0.000000000000 0.000000000000 0.000000000000
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0.000931280000 -0.000264800000 0.000082860000 0.000000000000 0.000000000000 0.000000000000
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0.003928600000 -0.001118950000 0.000349260000 0.000000000000 0.000000000000 0.000000000000
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0.014206400000 -0.004082760000 0.001279760000 0.000000000000 0.000000000000 0.000000000000
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0.044811400000 -0.013121600000 0.004103650000 0.000000000000 0.000000000000 0.000000000000
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0.121001000000 -0.037285500000 0.011778900000 0.000000000000 0.000000000000 0.000000000000
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0.260579000000 -0.089470900000 0.028386800000 0.000000000000 0.000000000000 0.000000000000
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0.381364000000 -0.168054000000 0.055240600000 0.000000000000 0.000000000000 0.000000000000
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0.276058000000 -0.179594000000 0.060749200000 0.000000000000 0.000000000000 0.000000000000
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0.050517900000 0.102953000000 -0.036201200000 0.000000000000 0.000000000000 0.000000000000
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-0.003598660000 0.562630000000 -0.275398000000 0.000000000000 0.000000000000 0.000000000000
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0.002187980000 0.450355000000 -0.362845000000 0.000000000000 0.000000000000 0.000000000000
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-0.000862360000 0.046060700000 0.273118000000 1.000000000000 0.000000000000 0.000000000000
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0.000405230000 -0.006036910000 0.682899000000 0.000000000000 1.000000000000 0.000000000000
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-0.000116160000 0.001887440000 0.283417000000 0.000000000000 0.000000000000 1.000000000000
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1890.000000000000 447.800000000000 144.600000000000 54.460000000000 22.510000000000 9.774000000000 4.368000000000 1.959000000000 0.826000000000 0.329700000000 0.124200000000
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0.000495750000 -0.000138860000 0.000000000000 0.000000000000 0.000000000000
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0.004251720000 -0.001188700000 0.000000000000 0.000000000000 0.000000000000
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0.022327700000 -0.006325530000 0.000000000000 0.000000000000 0.000000000000
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0.083087800000 -0.023881300000 0.000000000000 0.000000000000 0.000000000000
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0.217110000000 -0.064923800000 0.000000000000 0.000000000000 0.000000000000
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0.374507000000 -0.115444000000 0.000000000000 0.000000000000 0.000000000000
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0.366445000000 -0.123651000000 0.000000000000 0.000000000000 0.000000000000
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0.129245000000 0.064905500000 0.000000000000 0.000000000000 0.000000000000
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0.006922490000 0.403633000000 1.000000000000 0.000000000000 0.000000000000
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0.000836150000 0.490592000000 0.000000000000 1.000000000000 0.000000000000
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-0.000152670000 0.208528000000 0.000000000000 0.000000000000 1.000000000000
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0.311000000000 0.763000000000 1.873000000000
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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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0.543000000000 1.325000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.007000000000
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1.000000000000
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Ar: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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7 6 4 3 2 1
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20 12 4 3 2 1
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7401000.000000000000 1108000.000000000000 252100.000000000000 71380.000000000000 23260.000000000000 8390.000000000000 3271.000000000000 1357.000000000000 592.000000000000 269.100000000000 126.500000000000 61.030000000000 29.860000000000 14.170000000000 7.022000000000 3.511000000000 1.758000000000 0.784100000000 0.348000000000 0.149100000000
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0.000001750000 -0.000000520000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000013610000 -0.000004050000 0.000000020000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000071630000 -0.000021300000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000303040000 -0.000090170000 0.000000380000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001106100000 -0.000329370000 0.000001510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.003606790000 -0.001077150000 0.000004590000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.010713400000 -0.003218920000 0.000015500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.029107400000 -0.008878450000 0.000040670000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.071661700000 -0.022554500000 0.000131340000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.154144000000 -0.051845300000 0.000332680000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.270423000000 -0.103722000000 0.001066700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.334862000000 -0.166595000000 0.002572100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.224347000000 -0.160165000000 0.004835840000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.050008100000 0.062365400000 -0.003857280000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000149730000 0.465534000000 -0.047612500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002103690000 0.581564000000 -0.182957000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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-0.000410730000 0.191369000000 -0.073282000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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-0.000888620000 -0.128566000000 0.434822000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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-0.001562360000 -0.183216000000 0.581711000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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-0.000426840000 -0.056626600000 0.179373000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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2927.000000000000 693.500000000000 224.700000000000 85.170000000000 35.530000000000 15.730000000000 7.165000000000 3.322000000000 1.478000000000 0.655200000000 0.275100000000 0.109700000000
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0.000188340000 -0.000150210000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001642880000 -0.001309280000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.008948930000 -0.007165010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.035511100000 -0.028572300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.105147000000 -0.086015800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.221552000000 -0.183996000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.308412000000 -0.265844000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.232203000000 -0.188741000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.124478000000 0.125378000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.168310000000 0.397246000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.168292000000 0.394658000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.059798100000 0.141917000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.309000000000 0.770000000000 1.917000000000 4.776000000000
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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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0.408000000000 0.825000000000 1.668000000000
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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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0.665000000000 1.562000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.264000000000
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1.000000000000
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Ar: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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5 4 2
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13 9 2
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145700.000000000000 21840.000000000000 4972.000000000000 1408.000000000000 459.700000000000 165.900000000000 64.690000000000 26.440000000000 7.628000000000 2.996000000000 0.650400000000 0.233700000000 9.548000000000
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0.000236700000 -0.000067490000 0.000021050000 0.000000000000 0.000000000000
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0.001835230000 -0.000518520000 0.000162570000 0.000000000000 0.000000000000
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0.009528600000 -0.002748250000 0.000855460000 0.000000000000 0.000000000000
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0.038628300000 -0.011100700000 0.003497450000 0.000000000000 0.000000000000
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0.124081000000 -0.038482000000 0.012015600000 0.000000000000 0.000000000000
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0.296471000000 -0.099759900000 0.032136800000 0.000000000000 0.000000000000
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0.422068000000 -0.203088000000 0.065527900000 0.000000000000 0.000000000000
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0.241711000000 -0.135608000000 0.049937000000 0.000000000000 0.000000000000
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0.020050900000 0.507195000000 -0.229769000000 0.000000000000 0.000000000000
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-0.003610000000 0.612898000000 -0.421006000000 0.000000000000 0.000000000000
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0.000975610000 0.044296800000 0.642331000000 0.000000000000 0.000000000000
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-0.000411320000 -0.008992780000 0.567540000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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453.700000000000 106.800000000000 33.730000000000 12.130000000000 4.594000000000 1.678000000000 0.590900000000 0.185200000000 4.361000000000
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0.005705550000 -0.001606550000 0.000000000000 0.000000000000
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0.043046000000 -0.012171400000 0.000000000000 0.000000000000
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0.176591000000 -0.052078900000 0.000000000000 0.000000000000
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0.406863000000 -0.123737000000 0.000000000000 0.000000000000
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0.452549000000 -0.151619000000 0.000000000000 0.000000000000
|
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0.122801000000 0.142425000000 0.000000000000 0.000000000000
|
|
-0.004459960000 0.584501000000 0.000000000000 0.000000000000
|
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0.002052250000 0.437540000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.738000000000 11.459000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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Ar: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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7 6 4 2
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17 11 4 2
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|
545000.000000000000 81640.000000000000 18580.000000000000 5261.000000000000 1717.000000000000 619.900000000000 241.600000000000 99.790000000000 43.150000000000 19.140000000000 7.488000000000 3.205000000000 1.196000000000 0.520400000000 0.195400000000 3.378000000000 17.362000000000
|
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0.000045580000 -0.000012960000 0.000004050000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000354110000 -0.000100430000 0.000031370000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001857970000 -0.000529580000 0.000165650000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007768510000 -0.002213960000 0.000691660000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.027423200000 -0.007968450000 0.002497900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.082383600000 -0.024580300000 0.007710740000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.201230000000 -0.065779800000 0.020871400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.356781000000 -0.137942000000 0.044396500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.349563000000 -0.201630000000 0.068022400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.118266000000 -0.041283400000 0.014135000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005601900000 0.484680000000 -0.207489000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000483470000 0.579224000000 -0.425045000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000148090000 0.087908300000 0.070485500000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000029200000 -0.007275530000 0.733627000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000023160000 0.002328840000 0.396005000000 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
|
|
|
|
761.800000000000 180.200000000000 57.500000000000 21.240000000000 8.388000000000 3.416000000000 1.206000000000 0.452300000000 0.154500000000 4.307000000000 11.019000000000
|
|
|
|
0.002369760000 -0.000667210000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019019900000 -0.005327170000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088080700000 -0.025549400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.256377000000 -0.075719700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.438711000000 -0.141133000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.347569000000 -0.093276800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.056674000000 0.282872000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.005238820000 0.562450000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001643760000 0.325059000000 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
|
|
|
|
0.410000000000 1.254000000000 6.681000000000 20.706000000000
|
|
|
|
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
|
|
|
|
0.890000000000 13.674000000000
|
|
|
|
1.000000000000 0.000000000000
|
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0.000000000000 1.000000000000
|
|
|
|
Ar:cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 8 6 4 2
|
|
19 14 6 4 2
|
|
|
|
950600.000000000000 142300.000000000000 32360.000000000000 9145.000000000000 2970.000000000000 1064.000000000000 410.800000000000 168.000000000000 71.990000000000 31.670000000000 12.890000000000 5.929000000000 2.678000000000 0.941600000000 0.423900000000 0.171400000000 6.720000000000 12.706000000000 24.024000000000
|
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|
|
0.000022750000 -0.000006460000 0.000002020000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000176940000 -0.000050230000 0.000015690000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000931280000 -0.000264800000 0.000082860000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003928600000 -0.001118950000 0.000349260000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014206400000 -0.004082760000 0.001279760000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044811400000 -0.013121600000 0.004103650000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.121001000000 -0.037285500000 0.011778900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.260579000000 -0.089470900000 0.028386800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.381364000000 -0.168054000000 0.055240600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.276058000000 -0.179594000000 0.060749200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.050517900000 0.102953000000 -0.036201200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003598660000 0.562630000000 -0.275398000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002187980000 0.450355000000 -0.362845000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000862360000 0.046060700000 0.273118000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000405230000 -0.006036910000 0.682899000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000116160000 0.001887440000 0.283417000000 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
|
|
|
|
1890.000000000000 447.800000000000 144.600000000000 54.460000000000 22.510000000000 9.774000000000 4.368000000000 1.959000000000 0.826000000000 0.329700000000 0.124200000000 4.804000000000 10.654000000000 23.627000000000
|
|
|
|
0.000495750000 -0.000138860000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004251720000 -0.001188700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022327700000 -0.006325530000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.083087800000 -0.023881300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217110000000 -0.064923800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374507000000 -0.115444000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.366445000000 -0.123651000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129245000000 0.064905500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006922490000 0.403633000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000836150000 0.490592000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000152670000 0.208528000000 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
|
|
|
|
0.311000000000 0.763000000000 1.873000000000 6.032000000000 15.013000000000 37.364000000000
|
|
|
|
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
|
|
|
|
0.543000000000 1.325000000000 7.968000000000 21.884000000000
|
|
|
|
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
|
|
|
|
1.007000000000 17.243000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:cc-pCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 10 8 6 4 2
|
|
20 12 8 6 4 2
|
|
|
|
7401000.000000000000 1108000.000000000000 252100.000000000000 71380.000000000000 23260.000000000000 8390.000000000000 3271.000000000000 1357.000000000000 592.000000000000 269.100000000000 126.500000000000 61.030000000000 29.860000000000 14.170000000000 7.022000000000 3.511000000000 1.758000000000 0.784100000000 0.348000000000 0.149100000000
|
|
|
|
0.000001800000 -0.000000500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000013600000 -0.000003900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000071600000 -0.000020300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000303000000 -0.000086100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001106100000 -0.000314400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003606700000 -0.001028400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010713200000 -0.003072700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029106800000 -0.008475300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.071660100000 -0.021520100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.154140500000 -0.049449300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270417100000 -0.098775900000 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
|
|
|
|
2927.000000000000 693.500000000000 224.700000000000 85.170000000000 35.530000000000 15.730000000000 7.165000000000 3.322000000000 1.478000000000 0.655200000000 0.275100000000 0.109700000000
|
|
|
|
0.000232000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002023300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011034000000 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
|
|
|
|
0.309000000000 0.770000000000 1.917000000000 4.776000000000 76.808000000000 38.737000000000 19.537000000000 9.853000000000
|
|
|
|
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
|
|
|
|
0.408000000000 0.825000000000 1.668000000000 35.873000000000 15.140000000000 6.390000000000
|
|
|
|
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
|
|
|
|
0.665000000000 1.562000000000 26.560000000000 10.306000000000
|
|
|
|
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
|
|
|
|
1.264000000000 21.104000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:cc-pCV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 12 10 8 6 4 2
|
|
26 19 10 8 6 4 2
|
|
|
|
9149000.000000000000 1370000.000000000000 311900.000000000000 88650.000000000000 29330.000000000000 10930.000000000000 4480.000000000000 1962.000000000000 894.100000000000 419.600000000000 202.300000000000 99.840000000000 50.070000000000 25.140000000000 11.810000000000 5.882000000000 2.939000000000 1.405000000000 0.696300000000 0.318800000000 0.141000000000 99.840000000000 50.070000000000 25.140000000000 11.810000000000 5.882000000000
|
|
|
|
0.000001300000 -0.000000400000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000010400000 -0.000003000000 0.000000900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000054900000 -0.000015600000 0.000004900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000229600000 -0.000065200000 0.000020400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000810300000 -0.000230400000 0.000072000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002485300000 -0.000707500000 0.000221000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006836900000 -0.001957300000 0.000612500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017619900000 -0.005085600000 0.001590800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.042875200000 -0.012652800000 0.003972200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.095485300000 -0.029306500000 0.009220400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.185064000000 -0.061771200000 0.019636700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.289042000000 -0.112541000000 0.036257000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.310166000000 -0.162293000000 0.054172500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.172183000000 -0.118412000000 0.040999600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.028522700000 0.146148000000 -0.055174400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000575700000 0.497752000000 -0.238754000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001181200000 0.434240000000 -0.345264000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000480500000 0.089074500000 -0.012238400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000188800000 0.000538100000 0.499737000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000097300000 0.002040400000 0.556889000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000017400000 -0.000028000000 0.155542000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
7050.000000000000 1669.000000000000 542.100000000000 207.100000000000 87.520000000000 39.610000000000 18.780000000000 9.130000000000 4.516000000000 2.245000000000 1.065000000000 0.488500000000 0.216600000000 0.092550000000 87.520000000000 39.610000000000 18.780000000000 9.130000000000 4.516000000000
|
|
|
|
0.000050200000 -0.000014000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000445400000 -0.000124300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002548000000 -0.000714700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011015500000 -0.003096800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037849000000 -0.010796100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.104355000000 -0.030353600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.219335000000 -0.065978500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334615000000 -0.103877000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326771000000 -0.109956000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.148153000000 0.013324800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019258600000 0.274286000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000551900000 0.434936000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000176900000 0.340977000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000016900000 0.095068400000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
7.632700000000 3.287600000000 1.416000000000 0.609900000000 0.262700000000 110.429000000000 62.123100000000 34.948300000000 19.660600000000 11.060400000000
|
|
|
|
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
|
|
|
|
3.058200000000 1.529200000000 0.764700000000 0.382400000000 61.351800000000 31.144500000000 15.810100000000 8.025800000000
|
|
|
|
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
|
|
|
|
1.845000000000 0.965700000000 0.505500000000 37.775300000000 16.696100000000 7.379400000000
|
|
|
|
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
|
|
|
|
1.874300000000 0.887100000000 33.456000000000 14.245400000000
|
|
|
|
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
|
|
|
|
1.506600000000 24.536900000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
13 9 2
|
|
|
|
145700.000000000000 21840.000000000000 4972.000000000000 1408.000000000000 459.700000000000 165.900000000000 64.690000000000 26.440000000000 7.628000000000 2.996000000000 0.650400000000 0.233700000000 0.070900000000
|
|
|
|
0.000236700000 -0.000067490000 0.000021050000 0.000000000000 0.000000000000
|
|
0.001835230000 -0.000518520000 0.000162570000 0.000000000000 0.000000000000
|
|
0.009528600000 -0.002748250000 0.000855460000 0.000000000000 0.000000000000
|
|
0.038628300000 -0.011100700000 0.003497450000 0.000000000000 0.000000000000
|
|
0.124081000000 -0.038482000000 0.012015600000 0.000000000000 0.000000000000
|
|
0.296471000000 -0.099759900000 0.032136800000 0.000000000000 0.000000000000
|
|
0.422068000000 -0.203088000000 0.065527900000 0.000000000000 0.000000000000
|
|
0.241711000000 -0.135608000000 0.049937000000 0.000000000000 0.000000000000
|
|
0.020050900000 0.507195000000 -0.229769000000 0.000000000000 0.000000000000
|
|
-0.003610000000 0.612898000000 -0.421006000000 0.000000000000 0.000000000000
|
|
0.000975610000 0.044296800000 0.642331000000 0.000000000000 0.000000000000
|
|
-0.000411320000 -0.008992780000 0.567540000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
453.700000000000 106.800000000000 33.730000000000 12.130000000000 4.594000000000 1.678000000000 0.590900000000 0.185200000000 0.053300000000
|
|
|
|
0.005705550000 -0.001606550000 0.000000000000 0.000000000000
|
|
0.043046000000 -0.012171400000 0.000000000000 0.000000000000
|
|
0.176591000000 -0.052078900000 0.000000000000 0.000000000000
|
|
0.406863000000 -0.123737000000 0.000000000000 0.000000000000
|
|
0.452549000000 -0.151619000000 0.000000000000 0.000000000000
|
|
0.122801000000 0.142425000000 0.000000000000 0.000000000000
|
|
-0.004459960000 0.584501000000 0.000000000000 0.000000000000
|
|
0.002052250000 0.437540000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.738000000000 0.240000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 3 2
|
|
16 10 3 2
|
|
|
|
545000.000000000000 81640.000000000000 18580.000000000000 5261.000000000000 1717.000000000000 619.900000000000 241.600000000000 99.790000000000 43.150000000000 19.140000000000 7.488000000000 3.205000000000 1.196000000000 0.520400000000 0.195400000000 0.068500000000
|
|
|
|
0.000045600000 -0.000013000000 0.000004000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000354100000 -0.000100400000 0.000031400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001858000000 -0.000529600000 0.000165600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007768500000 -0.002214000000 0.000691700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.027423200000 -0.007968500000 0.002497900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.082383600000 -0.024580300000 0.007710700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.201230000000 -0.065779800000 0.020871400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.356781000000 -0.137942000000 0.044396500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.349563000000 -0.201630000000 0.068022400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.118266000000 -0.041283400000 0.014135000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005601900000 0.484680000000 -0.207489000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000483500000 0.579224000000 -0.425045000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000148100000 0.087908300000 0.070485500000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000029200000 -0.007275500000 0.733627000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000023200000 0.002328800000 0.396005000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
761.800000000000 180.200000000000 57.500000000000 21.240000000000 8.388000000000 3.416000000000 1.206000000000 0.452300000000 0.154500000000 0.048700000000
|
|
|
|
0.002369800000 -0.000667200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019019900000 -0.005327200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088080700000 -0.025549400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.256377000000 -0.075719700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.438711000000 -0.141133000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.347569000000 -0.093276800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.056674000000 0.282872000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.005238800000 0.562450000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001643800000 0.325059000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.254000000000 0.410000000000 0.169000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.890000000000 0.406000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 6 4 3 2
|
|
17 12 4 3 2
|
|
|
|
950600.000000000000 142300.000000000000 32360.000000000000 9145.000000000000 2970.000000000000 1064.000000000000 410.800000000000 168.000000000000 71.990000000000 31.670000000000 12.890000000000 5.929000000000 2.678000000000 0.941600000000 0.423900000000 0.171400000000 0.061000000000
|
|
|
|
0.000022800000 -0.000006500000 0.000002000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000176900000 -0.000050200000 0.000015700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000931300000 -0.000264800000 0.000082900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003928600000 -0.001119000000 0.000349300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014206400000 -0.004082800000 0.001279800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044811400000 -0.013121600000 0.004103700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.121001000000 -0.037285500000 0.011778900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.260579000000 -0.089470900000 0.028386800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.381364000000 -0.168054000000 0.055240600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.276058000000 -0.179594000000 0.060749200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.050517900000 0.102953000000 -0.036201200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003598700000 0.562630000000 -0.275398000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002188000000 0.450355000000 -0.362845000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000862400000 0.046060700000 0.273118000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000405200000 -0.006036900000 0.682899000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000116200000 0.001887400000 0.283417000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1890.000000000000 447.800000000000 144.600000000000 54.460000000000 22.510000000000 9.774000000000 4.368000000000 1.959000000000 0.826000000000 0.329700000000 0.124200000000 0.043500000000
|
|
|
|
0.000495800000 -0.000138900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004251700000 -0.001188700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022327700000 -0.006325500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.083087800000 -0.023881300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217110000000 -0.064923800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374507000000 -0.115444000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.366445000000 -0.123651000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129245000000 0.064905500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006922500000 0.403633000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000836100000 0.490592000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000152700000 0.208528000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.873000000000 0.763000000000 0.311000000000 0.116000000000
|
|
|
|
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
|
|
|
|
1.325000000000 0.543000000000 0.294000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.007000000000 0.459000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 5 4 3 2
|
|
21 13 5 4 3 2
|
|
|
|
7401000.000000000000 1108000.000000000000 252100.000000000000 71380.000000000000 23260.000000000000 8390.000000000000 3271.000000000000 1357.000000000000 592.000000000000 269.100000000000 126.500000000000 61.030000000000 29.860000000000 14.170000000000 7.022000000000 3.511000000000 1.758000000000 0.784100000000 0.348000000000 0.149100000000 0.053800000000
|
|
|
|
0.000001800000 -0.000000500000 0.000000200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000013600000 -0.000003900000 0.000001200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000071600000 -0.000020300000 0.000006400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000303000000 -0.000086100000 0.000026900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001106100000 -0.000314400000 0.000098300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003606700000 -0.001028400000 0.000321300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010713200000 -0.003072700000 0.000962000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029106800000 -0.008475300000 0.002652400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.071660100000 -0.021520100000 0.006770300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.154140500000 -0.049449300000 0.015617300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270417100000 -0.098775900000 0.031716700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334854700000 -0.158308200000 0.051997400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.224346300000 -0.151403000000 0.052475100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.050002800000 0.058242600000 -0.022641500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000064600000 0.429383100000 -0.186062300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001686400000 0.499088800000 -0.350145500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000581000000 0.160278400000 -0.127682800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000196700000 0.008839600000 0.453345300000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000111300000 0.001131300000 0.609882400000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000020600000 0.000223800000 0.188099200000 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
|
|
|
|
2927.000000000000 693.500000000000 224.700000000000 85.170000000000 35.530000000000 15.730000000000 7.165000000000 3.322000000000 1.478000000000 0.655200000000 0.275100000000 0.109700000000 0.040200000000
|
|
|
|
0.000232000000 -0.000064900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002023300000 -0.000565300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011034000000 -0.003109900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043839700000 -0.012469600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.130359000000 -0.038224600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.275749900000 -0.083079200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.387643300000 -0.124594100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.287407400000 -0.083297100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.065758100000 0.163982500000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000147400000 0.431431200000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001138800000 0.429040600000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000252500000 0.154001000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.776000000000 1.917000000000 0.770000000000 0.309000000000 0.121000000000
|
|
|
|
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
|
|
|
|
1.668000000000 0.825000000000 0.408000000000 0.209000000000
|
|
|
|
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
|
|
|
|
1.562000000000 0.665000000000 0.334000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.264000000000 0.742000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
9 8 6 5 4 3 2
|
|
22 15 6 5 4 3 2
|
|
|
|
9149000.000000000000 1370000.000000000000 311900.000000000000 88650.000000000000 29330.000000000000 10930.000000000000 4480.000000000000 1962.000000000000 894.100000000000 419.600000000000 202.300000000000 99.840000000000 50.070000000000 25.140000000000 11.810000000000 5.882000000000 2.939000000000 1.405000000000 0.696300000000 0.318800000000 0.141000000000 0.053570000000
|
|
|
|
0.000001300000 -0.000000400000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000010400000 -0.000003000000 0.000000900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000054900000 -0.000015600000 0.000004900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000229600000 -0.000065200000 0.000020400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000810300000 -0.000230400000 0.000072000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002485300000 -0.000707500000 0.000221000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006836900000 -0.001957300000 0.000612500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017619900000 -0.005085600000 0.001590800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.042875200000 -0.012652800000 0.003972200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.095485300000 -0.029306500000 0.009220400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.185064000000 -0.061771200000 0.019636700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.289042000000 -0.112541000000 0.036257000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.310166000000 -0.162293000000 0.054172500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.172183000000 -0.118412000000 0.040999600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.028522700000 0.146148000000 -0.055174400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000575700000 0.497752000000 -0.238754000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001181200000 0.434240000000 -0.345264000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000480500000 0.089074500000 -0.012238400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000188800000 0.000538100000 0.499737000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000097300000 0.002040400000 0.556889000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000017400000 -0.000028000000 0.155542000000 0.000000000000 0.000000000000 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
|
|
|
|
7050.000000000000 1669.000000000000 542.100000000000 207.100000000000 87.520000000000 39.610000000000 18.780000000000 9.130000000000 4.516000000000 2.245000000000 1.065000000000 0.488500000000 0.216600000000 0.092550000000 0.036780000000
|
|
|
|
0.000050200000 -0.000014000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000445400000 -0.000124300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002548000000 -0.000714700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011015500000 -0.003096800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037849000000 -0.010796100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.104355000000 -0.030353600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.219335000000 -0.065978500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334615000000 -0.103877000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326771000000 -0.109956000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.148153000000 0.013324800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019258600000 0.274286000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000551900000 0.434936000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000176900000 0.340977000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000016900000 0.095068400000 0.000000000000 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
|
|
|
|
7.632700000000 3.287600000000 1.416000000000 0.609900000000 0.262700000000 0.107800000000
|
|
|
|
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
|
|
|
|
3.058200000000 1.529200000000 0.764700000000 0.382400000000 0.183000000000
|
|
|
|
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
|
|
|
|
1.845000000000 0.965700000000 0.505500000000 0.255500000000
|
|
|
|
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
|
|
|
|
1.874300000000 0.887100000000 0.526500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.506600000000 0.992600000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 3
|
|
14 10 3
|
|
|
|
145700.000000000000 21840.000000000000 4972.000000000000 1408.000000000000 459.700000000000 165.900000000000 64.690000000000 26.440000000000 7.628000000000 2.996000000000 0.650400000000 0.233700000000 9.548000000000 0.070900000000
|
|
|
|
0.000236700000 -0.000067500000 0.000021000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001835200000 -0.000518500000 0.000162600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009528600000 -0.002748300000 0.000855500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038628300000 -0.011100700000 0.003497400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.124081000000 -0.038482000000 0.012015600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.296471000000 -0.099759900000 0.032136800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.422068000000 -0.203088000000 0.065527900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.241711000000 -0.135608000000 0.049937000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020050900000 0.507195000000 -0.229769000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003610000000 0.612898000000 -0.421006000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000975600000 0.044296800000 0.642331000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000411300000 -0.008992800000 0.567540000000 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
|
|
|
|
453.700000000000 106.800000000000 33.730000000000 12.130000000000 4.594000000000 1.678000000000 0.590900000000 0.185200000000 4.361000000000 0.053300000000
|
|
|
|
0.005705600000 -0.001606500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043046000000 -0.012171400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.176591000000 -0.052078900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.406863000000 -0.123737000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.452549000000 -0.151619000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.122801000000 0.142425000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.004460000000 0.584501000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002052300000 0.437540000000 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
|
|
|
|
0.738000000000 11.459000000000 0.240000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 7 5 3
|
|
18 12 5 3
|
|
|
|
545000.000000000000 81640.000000000000 18580.000000000000 5261.000000000000 1717.000000000000 619.900000000000 241.600000000000 99.790000000000 43.150000000000 19.140000000000 7.488000000000 3.205000000000 1.196000000000 0.520400000000 0.195400000000 17.362000000000 3.378000000000 0.068500000000
|
|
|
|
0.000045600000 -0.000013000000 0.000004000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000354100000 -0.000100400000 0.000031400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001858000000 -0.000529600000 0.000165600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007768500000 -0.002214000000 0.000691700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.027423200000 -0.007968500000 0.002497900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.082383600000 -0.024580300000 0.007710700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.201230000000 -0.065779800000 0.020871400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.356781000000 -0.137942000000 0.044396500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.349563000000 -0.201630000000 0.068022400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.118266000000 -0.041283400000 0.014135000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005601900000 0.484680000000 -0.207489000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000483500000 0.579224000000 -0.425045000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000148100000 0.087908300000 0.070485500000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000029200000 -0.007275500000 0.733627000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000023200000 0.002328800000 0.396005000000 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
|
|
|
|
761.800000000000 180.200000000000 57.500000000000 21.240000000000 8.388000000000 3.416000000000 1.206000000000 0.452300000000 0.154500000000 11.019000000000 4.307000000000 0.048700000000
|
|
|
|
0.002369800000 -0.000667200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019019900000 -0.005327200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088080700000 -0.025549400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.256377000000 -0.075719700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.438711000000 -0.141133000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.347569000000 -0.093276800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.056674000000 0.282872000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.005238800000 0.562450000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001643800000 0.325059000000 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
|
|
|
|
0.410000000000 1.254000000000 20.706000000000 6.681000000000 0.169000000000
|
|
|
|
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
|
|
|
|
0.890000000000 13.674000000000 0.406000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 9 7 5 3
|
|
20 15 7 5 3
|
|
|
|
950600.000000000000 142300.000000000000 32360.000000000000 9145.000000000000 2970.000000000000 1064.000000000000 410.800000000000 168.000000000000 71.990000000000 31.670000000000 12.890000000000 5.929000000000 2.678000000000 0.941600000000 0.423900000000 0.171400000000 24.024000000000 12.706000000000 6.720000000000 0.061000000000
|
|
|
|
0.000022800000 -0.000006500000 0.000002000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000176900000 -0.000050200000 0.000015700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000931300000 -0.000264800000 0.000082900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003928600000 -0.001119000000 0.000349300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014206400000 -0.004082800000 0.001279800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044811400000 -0.013121600000 0.004103700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.121001000000 -0.037285500000 0.011778900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.260579000000 -0.089470900000 0.028386800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.381364000000 -0.168054000000 0.055240600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.276058000000 -0.179594000000 0.060749200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.050517900000 0.102953000000 -0.036201200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003598700000 0.562630000000 -0.275398000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002188000000 0.450355000000 -0.362845000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000862400000 0.046060700000 0.273118000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000405200000 -0.006036900000 0.682899000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000116200000 0.001887400000 0.283417000000 0.000000000000 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
|
|
|
|
1890.000000000000 447.800000000000 144.600000000000 54.460000000000 22.510000000000 9.774000000000 4.368000000000 1.959000000000 0.826000000000 0.329700000000 0.124200000000 23.627000000000 10.654000000000 4.804000000000 0.043500000000
|
|
|
|
0.000495800000 -0.000138900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004251700000 -0.001188700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022327700000 -0.006325500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.083087800000 -0.023881300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217110000000 -0.064923800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374507000000 -0.115444000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.366445000000 -0.123651000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129245000000 0.064905500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006922500000 0.403633000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000836100000 0.490592000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000152700000 0.208528000000 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
|
|
|
|
0.311000000000 0.763000000000 1.873000000000 37.364000000000 15.013000000000 6.032000000000 0.116000000000
|
|
|
|
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
|
|
|
|
0.543000000000 1.325000000000 21.884000000000 7.968000000000 0.294000000000
|
|
|
|
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
|
|
|
|
1.007000000000 17.243000000000 0.459000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 11 9 7 5 3
|
|
21 13 9 7 5 3
|
|
|
|
7401000.000000000000 1108000.000000000000 252100.000000000000 71380.000000000000 23260.000000000000 8390.000000000000 3271.000000000000 1357.000000000000 592.000000000000 269.100000000000 126.500000000000 61.030000000000 29.860000000000 14.170000000000 7.022000000000 3.511000000000 1.758000000000 0.784100000000 0.348000000000 0.149100000000 0.053800000000
|
|
|
|
0.000001800000 -0.000000500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000013600000 -0.000003900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000071600000 -0.000020300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000303000000 -0.000086100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001106100000 -0.000314400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003606700000 -0.001028400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010713200000 -0.003072700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029106800000 -0.008475300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.071660100000 -0.021520100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.154140500000 -0.049449300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270417100000 -0.098775900000 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
|
|
|
|
2927.000000000000 693.500000000000 224.700000000000 85.170000000000 35.530000000000 15.730000000000 7.165000000000 3.322000000000 1.478000000000 0.655200000000 0.275100000000 0.109700000000 0.040200000000
|
|
|
|
0.000232000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002023300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011034000000 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
|
|
|
|
0.309000000000 0.770000000000 1.917000000000 4.776000000000 76.808000000000 38.737000000000 19.537000000000 9.853000000000 0.121000000000
|
|
|
|
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
|
|
|
|
0.408000000000 0.825000000000 1.668000000000 35.873000000000 15.140000000000 6.390000000000 0.209000000000
|
|
|
|
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
|
|
|
|
0.665000000000 1.562000000000 26.560000000000 10.306000000000 0.334000000000
|
|
|
|
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
|
|
|
|
1.264000000000 21.104000000000 0.742000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ar:cc-pV(D+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 2
|
|
12 8 2
|
|
|
|
145700.000000000000 21840.000000000000 4972.000000000000 1408.000000000000 459.700000000000 165.900000000000 64.690000000000 26.440000000000 7.628000000000 2.996000000000 0.650400000000 0.233700000000
|
|
|
|
0.000236700000 -0.000067491000 0.000021046000 0.000000000000
|
|
0.001835200000 -0.000518520000 0.000162560000 0.000000000000
|
|
0.009528600000 -0.002748200000 0.000855460000 0.000000000000
|
|
0.038628000000 -0.011101000000 0.003497400000 0.000000000000
|
|
0.124080000000 -0.038482000000 0.012016000000 0.000000000000
|
|
0.296470000000 -0.099760000000 0.032137000000 0.000000000000
|
|
0.422070000000 -0.203090000000 0.065528000000 0.000000000000
|
|
0.241710000000 -0.135610000000 0.049937000000 0.000000000000
|
|
0.020051000000 0.507200000000 -0.229770000000 0.000000000000
|
|
-0.003610000000 0.612900000000 -0.421010000000 0.000000000000
|
|
0.000975610000 0.044297000000 0.642330000000 0.000000000000
|
|
-0.000411320000 -0.008992800000 0.567540000000 1.000000000000
|
|
|
|
453.700000000000 106.800000000000 33.730000000000 12.130000000000 4.594000000000 1.678000000000 0.590900000000 0.185200000000
|
|
|
|
0.005705600000 -0.001606600000 0.000000000000
|
|
0.043046000000 -0.012171000000 0.000000000000
|
|
0.176590000000 -0.052079000000 0.000000000000
|
|
0.406860000000 -0.123740000000 0.000000000000
|
|
0.452550000000 -0.151620000000 0.000000000000
|
|
0.122800000000 0.142420000000 0.000000000000
|
|
-0.004460000000 0.584500000000 0.000000000000
|
|
0.002052200000 0.437540000000 1.000000000000
|
|
|
|
4.390000000000 0.739000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:cc-pV(T+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 3 1
|
|
15 9 3 1
|
|
|
|
545000.000000000000 81640.000000000000 18580.000000000000 5261.000000000000 1717.000000000000 619.900000000000 241.600000000000 99.790000000000 43.150000000000 19.140000000000 7.488000000000 3.205000000000 1.196000000000 0.520400000000 0.195400000000
|
|
|
|
0.000045583000 -0.000012955000 0.000004049900 0.000000000000 0.000000000000
|
|
0.000354110000 -0.000100430000 0.000031369000 0.000000000000 0.000000000000
|
|
0.001858000000 -0.000529580000 0.000165650000 0.000000000000 0.000000000000
|
|
0.007768500000 -0.002214000000 0.000691660000 0.000000000000 0.000000000000
|
|
0.027423000000 -0.007968400000 0.002497900000 0.000000000000 0.000000000000
|
|
0.082384000000 -0.024580000000 0.007710700000 0.000000000000 0.000000000000
|
|
0.201230000000 -0.065780000000 0.020871000000 0.000000000000 0.000000000000
|
|
0.356780000000 -0.137940000000 0.044396000000 0.000000000000 0.000000000000
|
|
0.349560000000 -0.201630000000 0.068022000000 0.000000000000 0.000000000000
|
|
0.118270000000 -0.041283000000 0.014135000000 0.000000000000 0.000000000000
|
|
0.005601900000 0.484680000000 -0.207490000000 0.000000000000 0.000000000000
|
|
0.000483470000 0.579220000000 -0.425040000000 0.000000000000 0.000000000000
|
|
-0.000148080000 0.087908000000 0.070486000000 1.000000000000 0.000000000000
|
|
0.000029202000 -0.007275500000 0.733630000000 0.000000000000 0.000000000000
|
|
-0.000023160000 0.002328800000 0.396000000000 0.000000000000 1.000000000000
|
|
|
|
761.800000000000 180.200000000000 57.500000000000 21.240000000000 8.388000000000 3.416000000000 1.206000000000 0.452300000000 0.154500000000
|
|
|
|
0.002369800000 -0.000667210000 0.000000000000 0.000000000000
|
|
0.019020000000 -0.005327200000 0.000000000000 0.000000000000
|
|
0.088081000000 -0.025549000000 0.000000000000 0.000000000000
|
|
0.256380000000 -0.075720000000 0.000000000000 0.000000000000
|
|
0.438710000000 -0.141130000000 0.000000000000 0.000000000000
|
|
0.347570000000 -0.093277000000 0.000000000000 0.000000000000
|
|
0.056674000000 0.282870000000 1.000000000000 0.000000000000
|
|
-0.005238800000 0.562450000000 0.000000000000 0.000000000000
|
|
0.001643800000 0.325060000000 0.000000000000 1.000000000000
|
|
|
|
5.551000000000 1.235000000000 0.412000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.890000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:cc-pV(Q+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 5 4 2 1
|
|
16 11 4 2 1
|
|
|
|
950600.000000000000 142300.000000000000 32360.000000000000 9145.000000000000 2970.000000000000 1064.000000000000 410.800000000000 168.000000000000 71.990000000000 31.670000000000 12.890000000000 5.929000000000 2.678000000000 0.941600000000 0.423900000000 0.171400000000
|
|
|
|
0.000022754000 -0.000006462000 0.000002020600 0.000000000000 0.000000000000 0.000000000000
|
|
0.000176940000 -0.000050235000 0.000015685000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000931280000 -0.000264800000 0.000082862000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003928600000 -0.001119000000 0.000349260000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014206000000 -0.004082800000 0.001279800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044811000000 -0.013122000000 0.004103600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.121000000000 -0.037286000000 0.011779000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.260580000000 -0.089471000000 0.028387000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.381360000000 -0.168050000000 0.055241000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.276060000000 -0.179590000000 0.060749000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.050518000000 0.102950000000 -0.036201000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003598700000 0.562630000000 -0.275400000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002188000000 0.450360000000 -0.362840000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000862360000 0.046061000000 0.273120000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000405230000 -0.006036900000 0.682900000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000116160000 0.001887400000 0.283420000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1890.000000000000 447.800000000000 144.600000000000 54.460000000000 22.510000000000 9.774000000000 4.368000000000 1.959000000000 0.826000000000 0.329700000000 0.124200000000
|
|
|
|
0.000495750000 -0.000138860000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004251700000 -0.001188700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022328000000 -0.006325500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.083088000000 -0.023881000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217110000000 -0.064924000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374510000000 -0.115440000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.366440000000 -0.123650000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129240000000 0.064906000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006922500000 0.403630000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000836150000 0.490590000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000152670000 0.208530000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.315000000000 1.562000000000 0.715000000000 0.297000000000
|
|
|
|
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
|
|
|
|
0.543000000000 1.325000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.007000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:cc-pV(5+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 6 5 3 2 1
|
|
20 12 5 3 2 1
|
|
|
|
7401000.000000000000 1108000.000000000000 252100.000000000000 71380.000000000000 23260.000000000000 8390.000000000000 3271.000000000000 1357.000000000000 592.000000000000 269.100000000000 126.500000000000 61.030000000000 29.860000000000 14.170000000000 7.022000000000 3.511000000000 1.758000000000 0.784100000000 0.348000000000 0.149100000000
|
|
|
|
0.000001750200 -0.000000520450 0.000000002304 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000013615000 -0.000004049100 0.000000017422 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000071630000 -0.000021302000 0.000000095530 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000303040000 -0.000090169000 0.000000383620 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001106100000 -0.000329370000 0.000001505400 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003606800000 -0.001077200000 0.000004586300 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010713000000 -0.003218900000 0.000015500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029107000000 -0.008878400000 0.000040670000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.071662000000 -0.022554000000 0.000131340000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.154140000000 -0.051845000000 0.000332680000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270420000000 -0.103720000000 0.001066700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334860000000 -0.166600000000 0.002572100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.224350000000 -0.160160000000 0.004835800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.050008000000 0.062365000000 -0.003857300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000149730000 0.465530000000 -0.047612000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002103700000 0.581560000000 -0.182960000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000410730000 0.191370000000 -0.073282000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000888620000 -0.128570000000 0.434820000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.001562400000 -0.183220000000 0.581710000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000426840000 -0.056627000000 0.179370000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2927.000000000000 693.500000000000 224.700000000000 85.170000000000 35.530000000000 15.730000000000 7.165000000000 3.322000000000 1.478000000000 0.655200000000 0.275100000000 0.109700000000
|
|
|
|
0.000188340000 -0.000150210000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001642900000 -0.001309300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008948900000 -0.007165000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.035511000000 -0.028572000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.105150000000 -0.086016000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.221550000000 -0.184000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.308410000000 -0.265840000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.232200000000 -0.188740000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.124480000000 0.125380000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.168310000000 0.397250000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.168290000000 0.394660000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.059798000000 0.141920000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.518000000000 2.516000000000 1.332000000000 0.673000000000 0.270000000000
|
|
|
|
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
|
|
|
|
0.408000000000 0.825000000000 1.668000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.665000000000 1.562000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.264000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:cc-pV(6+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 7 6 4 3 2 1
|
|
21 14 6 4 3 2 1
|
|
|
|
9149000.000000000000 1370000.000000000000 311900.000000000000 88650.000000000000 29330.000000000000 10930.000000000000 4480.000000000000 1962.000000000000 894.100000000000 419.600000000000 202.300000000000 99.840000000000 50.070000000000 25.140000000000 11.810000000000 5.882000000000 2.939000000000 1.405000000000 0.696300000000 0.318800000000 0.141000000000
|
|
|
|
0.000001300000 -0.000000400000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000010400000 -0.000003000000 0.000000900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000054900000 -0.000015600000 0.000004900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000229600000 -0.000065200000 0.000020400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000810300000 -0.000230400000 0.000072000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002485300000 -0.000707500000 0.000221000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006836900000 -0.001957300000 0.000612500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017619900000 -0.005085600000 0.001590800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.042875200000 -0.012652800000 0.003972200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.095485300000 -0.029306500000 0.009220400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.185064000000 -0.061771200000 0.019636700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.289042000000 -0.112541000000 0.036257000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.310166000000 -0.162293000000 0.054172500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.172183000000 -0.118412000000 0.040999600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.028522700000 0.146148000000 -0.055174400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000575700000 0.497752000000 -0.238754000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001181200000 0.434240000000 -0.345264000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000480500000 0.089074500000 -0.012238400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000188800000 0.000538100000 0.499737000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000097300000 0.002040400000 0.556889000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000017400000 -0.000028000000 0.155542000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7050.000000000000 1669.000000000000 542.100000000000 207.100000000000 87.520000000000 39.610000000000 18.780000000000 9.130000000000 4.516000000000 2.245000000000 1.065000000000 0.488500000000 0.216600000000 0.092550000000
|
|
|
|
0.000050200000 -0.000014000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000445400000 -0.000124300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002548000000 -0.000714700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011015500000 -0.003096800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037849000000 -0.010796100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.104355000000 -0.030353600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.219335000000 -0.065978500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334615000000 -0.103877000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326771000000 -0.109956000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.148153000000 0.013324800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019258600000 0.274286000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000551900000 0.434936000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000176900000 0.340977000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000016900000 0.095068400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.743000000000 4.580000000000 1.889000000000 1.252000000000 0.594000000000 0.247000000000
|
|
|
|
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
|
|
|
|
3.058200000000 1.529200000000 0.764700000000 0.382400000000
|
|
|
|
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
|
|
|
|
1.845000000000 0.965700000000 0.505500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.874300000000 0.887100000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.506600000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:aug-cc-pV(D+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 3
|
|
13 9 3
|
|
|
|
145700.000000000000 21840.000000000000 4972.000000000000 1408.000000000000 459.700000000000 165.900000000000 64.690000000000 26.440000000000 7.628000000000 2.996000000000 0.650400000000 0.233700000000 0.070900000000
|
|
|
|
0.000236700000 -0.000067491000 0.000021046000 0.000000000000 0.000000000000
|
|
0.001835200000 -0.000518520000 0.000162560000 0.000000000000 0.000000000000
|
|
0.009528600000 -0.002748200000 0.000855460000 0.000000000000 0.000000000000
|
|
0.038628000000 -0.011101000000 0.003497400000 0.000000000000 0.000000000000
|
|
0.124080000000 -0.038482000000 0.012016000000 0.000000000000 0.000000000000
|
|
0.296470000000 -0.099760000000 0.032137000000 0.000000000000 0.000000000000
|
|
0.422070000000 -0.203090000000 0.065528000000 0.000000000000 0.000000000000
|
|
0.241710000000 -0.135610000000 0.049937000000 0.000000000000 0.000000000000
|
|
0.020051000000 0.507200000000 -0.229770000000 0.000000000000 0.000000000000
|
|
-0.003610000000 0.612900000000 -0.421010000000 0.000000000000 0.000000000000
|
|
0.000975610000 0.044297000000 0.642330000000 0.000000000000 0.000000000000
|
|
-0.000411320000 -0.008992800000 0.567540000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
453.700000000000 106.800000000000 33.730000000000 12.130000000000 4.594000000000 1.678000000000 0.590900000000 0.185200000000 0.053300000000
|
|
|
|
0.005705600000 -0.001606600000 0.000000000000 0.000000000000
|
|
0.043046000000 -0.012171000000 0.000000000000 0.000000000000
|
|
0.176590000000 -0.052079000000 0.000000000000 0.000000000000
|
|
0.406860000000 -0.123740000000 0.000000000000 0.000000000000
|
|
0.452550000000 -0.151620000000 0.000000000000 0.000000000000
|
|
0.122800000000 0.142420000000 0.000000000000 0.000000000000
|
|
-0.004460000000 0.584500000000 0.000000000000 0.000000000000
|
|
0.002052200000 0.437540000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.390000000000 0.739000000000 0.238000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pV(T+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 2
|
|
16 10 4 2
|
|
|
|
545000.000000000000 81640.000000000000 18580.000000000000 5261.000000000000 1717.000000000000 619.900000000000 241.600000000000 99.790000000000 43.150000000000 19.140000000000 7.488000000000 3.205000000000 1.196000000000 0.520400000000 0.195400000000 0.068500000000
|
|
|
|
0.000045583000 -0.000012955000 0.000004049900 0.000000000000 0.000000000000 0.000000000000
|
|
0.000354110000 -0.000100430000 0.000031369000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001858000000 -0.000529580000 0.000165650000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007768500000 -0.002214000000 0.000691660000 0.000000000000 0.000000000000 0.000000000000
|
|
0.027423000000 -0.007968400000 0.002497900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.082384000000 -0.024580000000 0.007710700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.201230000000 -0.065780000000 0.020871000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.356780000000 -0.137940000000 0.044396000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.349560000000 -0.201630000000 0.068022000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.118270000000 -0.041283000000 0.014135000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005601900000 0.484680000000 -0.207490000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000483470000 0.579220000000 -0.425040000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000148080000 0.087908000000 0.070486000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000029202000 -0.007275500000 0.733630000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000023160000 0.002328800000 0.396000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
761.800000000000 180.200000000000 57.500000000000 21.240000000000 8.388000000000 3.416000000000 1.206000000000 0.452300000000 0.154500000000 0.048700000000
|
|
|
|
0.002369800000 -0.000667210000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019020000000 -0.005327200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088081000000 -0.025549000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.256380000000 -0.075720000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.438710000000 -0.141130000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.347570000000 -0.093277000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.056674000000 0.282870000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.005238800000 0.562450000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001643800000 0.325060000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.551000000000 1.235000000000 0.412000000000 0.155000000000
|
|
|
|
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
|
|
|
|
0.890000000000 0.406000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pV(Q+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 6 5 3 2
|
|
17 12 5 3 2
|
|
|
|
950600.000000000000 142300.000000000000 32360.000000000000 9145.000000000000 2970.000000000000 1064.000000000000 410.800000000000 168.000000000000 71.990000000000 31.670000000000 12.890000000000 5.929000000000 2.678000000000 0.941600000000 0.423900000000 0.171400000000 0.061000000000
|
|
|
|
0.000022754000 -0.000006462000 0.000002020600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000176940000 -0.000050235000 0.000015685000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000931280000 -0.000264800000 0.000082862000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003928600000 -0.001119000000 0.000349260000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014206000000 -0.004082800000 0.001279800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044811000000 -0.013122000000 0.004103600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.121000000000 -0.037286000000 0.011779000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.260580000000 -0.089471000000 0.028387000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.381360000000 -0.168050000000 0.055241000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.276060000000 -0.179590000000 0.060749000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.050518000000 0.102950000000 -0.036201000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003598700000 0.562630000000 -0.275400000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002188000000 0.450360000000 -0.362840000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000862360000 0.046061000000 0.273120000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000405230000 -0.006036900000 0.682900000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000116160000 0.001887400000 0.283420000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1890.000000000000 447.800000000000 144.600000000000 54.460000000000 22.510000000000 9.774000000000 4.368000000000 1.959000000000 0.826000000000 0.329700000000 0.124200000000 0.043500000000
|
|
|
|
0.000495750000 -0.000138860000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004251700000 -0.001188700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022328000000 -0.006325500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.083088000000 -0.023881000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217110000000 -0.064924000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374510000000 -0.115440000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.366440000000 -0.123650000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129240000000 0.064906000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006922500000 0.403630000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000836150000 0.490590000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000152670000 0.208530000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.315000000000 1.562000000000 0.715000000000 0.297000000000 0.108000000000
|
|
|
|
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
|
|
|
|
0.543000000000 1.325000000000 0.294000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.007000000000 0.459000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pV(5+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 6 4 3 2
|
|
21 13 6 4 3 2
|
|
|
|
7401000.000000000000 1108000.000000000000 252100.000000000000 71380.000000000000 23260.000000000000 8390.000000000000 3271.000000000000 1357.000000000000 592.000000000000 269.100000000000 126.500000000000 61.030000000000 29.860000000000 14.170000000000 7.022000000000 3.511000000000 1.758000000000 0.784100000000 0.348000000000 0.149100000000 0.053800000000
|
|
|
|
0.000001750200 -0.000000520450 0.000000002304 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000013615000 -0.000004049100 0.000000017422 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000071630000 -0.000021302000 0.000000095530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000303040000 -0.000090169000 0.000000383620 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001106100000 -0.000329370000 0.000001505400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003606800000 -0.001077200000 0.000004586300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010713000000 -0.003218900000 0.000015500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029107000000 -0.008878400000 0.000040670000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.071662000000 -0.022554000000 0.000131340000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.154140000000 -0.051845000000 0.000332680000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270420000000 -0.103720000000 0.001066700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334860000000 -0.166600000000 0.002572100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.224350000000 -0.160160000000 0.004835800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.050008000000 0.062365000000 -0.003857300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000149730000 0.465530000000 -0.047612000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002103700000 0.581560000000 -0.182960000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000410730000 0.191370000000 -0.073282000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000888620000 -0.128570000000 0.434820000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001562400000 -0.183220000000 0.581710000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000426840000 -0.056627000000 0.179370000000 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
|
|
|
|
2927.000000000000 693.500000000000 224.700000000000 85.170000000000 35.530000000000 15.730000000000 7.165000000000 3.322000000000 1.478000000000 0.655200000000 0.275100000000 0.109700000000 0.040200000000
|
|
|
|
0.000188340000 -0.000150210000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001642900000 -0.001309300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008948900000 -0.007165000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.035511000000 -0.028572000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.105150000000 -0.086016000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.221550000000 -0.184000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.308410000000 -0.265840000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.232200000000 -0.188740000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.124480000000 0.125380000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.168310000000 0.397250000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.168290000000 0.394660000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.059798000000 0.141920000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.518000000000 2.516000000000 1.332000000000 0.673000000000 0.270000000000 0.097800000000
|
|
|
|
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
|
|
|
|
0.408000000000 0.825000000000 1.668000000000 0.209000000000
|
|
|
|
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
|
|
|
|
0.665000000000 1.562000000000 0.334000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.264000000000 0.742000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pV(6+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
9 8 7 5 4 3 2
|
|
22 15 7 5 4 3 2
|
|
|
|
9149000.000000000000 1370000.000000000000 311900.000000000000 88650.000000000000 29330.000000000000 10930.000000000000 4480.000000000000 1962.000000000000 894.100000000000 419.600000000000 202.300000000000 99.840000000000 50.070000000000 25.140000000000 11.810000000000 5.882000000000 2.939000000000 1.405000000000 0.696300000000 0.318800000000 0.141000000000 0.053570000000
|
|
|
|
0.000001300000 -0.000000400000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000010400000 -0.000003000000 0.000000900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000054900000 -0.000015600000 0.000004900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000229600000 -0.000065200000 0.000020400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000810300000 -0.000230400000 0.000072000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002485300000 -0.000707500000 0.000221000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006836900000 -0.001957300000 0.000612500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017619900000 -0.005085600000 0.001590800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.042875200000 -0.012652800000 0.003972200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.095485300000 -0.029306500000 0.009220400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.185064000000 -0.061771200000 0.019636700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.289042000000 -0.112541000000 0.036257000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.310166000000 -0.162293000000 0.054172500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.172183000000 -0.118412000000 0.040999600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.028522700000 0.146148000000 -0.055174400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000575700000 0.497752000000 -0.238754000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001181200000 0.434240000000 -0.345264000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000480500000 0.089074500000 -0.012238400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000188800000 0.000538100000 0.499737000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000097300000 0.002040400000 0.556889000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000017400000 -0.000028000000 0.155542000000 0.000000000000 0.000000000000 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
|
|
|
|
7050.000000000000 1669.000000000000 542.100000000000 207.100000000000 87.520000000000 39.610000000000 18.780000000000 9.130000000000 4.516000000000 2.245000000000 1.065000000000 0.488500000000 0.216600000000 0.092550000000 0.036780000000
|
|
|
|
0.000050200000 -0.000014000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000445400000 -0.000124300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002548000000 -0.000714700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011015500000 -0.003096800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037849000000 -0.010796100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.104355000000 -0.030353600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.219335000000 -0.065978500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334615000000 -0.103877000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326771000000 -0.109956000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.148153000000 0.013324800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019258600000 0.274286000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000551900000 0.434936000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000176900000 0.340977000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000016900000 0.095068400000 0.000000000000 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
|
|
|
|
17.743000000000 4.580000000000 1.889000000000 1.252000000000 0.594000000000 0.247000000000 0.089800000000
|
|
|
|
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
|
|
|
|
3.058200000000 1.529200000000 0.764700000000 0.382400000000 0.183000000000
|
|
|
|
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
|
|
|
|
1.845000000000 0.965700000000 0.505500000000 0.255500000000
|
|
|
|
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
|
|
|
|
1.874300000000 0.887100000000 0.526500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.506600000000 0.992600000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pwCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 3
|
|
14 10 3
|
|
|
|
145700.000000000000 21840.000000000000 4972.000000000000 1408.000000000000 459.700000000000 165.900000000000 64.690000000000 26.440000000000 8.742000000000 7.628000000000 2.996000000000 0.650400000000 0.233700000000 0.070900000000
|
|
|
|
0.000236700000 0.000000000000 -0.000067491000 0.000021045700 0.000000000000 0.000000000000
|
|
0.001835230000 0.000000000000 -0.000518522000 0.000162565000 0.000000000000 0.000000000000
|
|
0.009528600000 0.000000000000 -0.002748250000 0.000855463000 0.000000000000 0.000000000000
|
|
0.038628300000 0.000000000000 -0.011100700000 0.003497450000 0.000000000000 0.000000000000
|
|
0.124081000000 0.000000000000 -0.038482000000 0.012015600000 0.000000000000 0.000000000000
|
|
0.296471000000 0.000000000000 -0.099759900000 0.032136800000 0.000000000000 0.000000000000
|
|
0.422068000000 0.000000000000 -0.203088000000 0.065527900000 0.000000000000 0.000000000000
|
|
0.241711000000 0.000000000000 -0.135608000000 0.049937000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020050900000 0.000000000000 0.507195000000 -0.229769000000 0.000000000000 0.000000000000
|
|
-0.003610000000 0.000000000000 0.612898000000 -0.421006000000 0.000000000000 0.000000000000
|
|
0.000975607000 0.000000000000 0.044296800000 0.642331000000 0.000000000000 0.000000000000
|
|
-0.000411316000 0.000000000000 -0.008992780000 0.567540000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
453.700000000000 106.800000000000 33.730000000000 12.130000000000 4.594000000000 3.711000000000 1.678000000000 0.590900000000 0.185200000000 0.053300000000
|
|
|
|
0.005705550000 0.000000000000 -0.001606550000 0.000000000000 0.000000000000
|
|
0.043046000000 0.000000000000 -0.012171400000 0.000000000000 0.000000000000
|
|
0.176591000000 0.000000000000 -0.052078900000 0.000000000000 0.000000000000
|
|
0.406863000000 0.000000000000 -0.123737000000 0.000000000000 0.000000000000
|
|
0.452549000000 0.000000000000 -0.151619000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.122801000000 0.000000000000 0.142425000000 0.000000000000 0.000000000000
|
|
-0.004459960000 0.000000000000 0.584501000000 0.000000000000 0.000000000000
|
|
0.002052250000 0.000000000000 0.437540000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.251000000000 0.738000000000 0.240000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pwCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 7 5 3
|
|
18 12 5 3
|
|
|
|
545000.000000000000 81640.000000000000 18580.000000000000 5261.000000000000 1717.000000000000 619.900000000000 241.600000000000 99.790000000000 43.150000000000 19.140000000000 16.121000000000 7.488000000000 3.205000000000 3.047000000000 1.196000000000 0.520400000000 0.195400000000 0.068500000000
|
|
|
|
0.000045582800 0.000000000000 -0.000012955100 0.000000000000 0.000000000000 0.000004049900 0.000000000000 0.000000000000
|
|
0.000354108000 0.000000000000 -0.000100428000 0.000000000000 0.000000000000 0.000031369100 0.000000000000 0.000000000000
|
|
0.001857970000 0.000000000000 -0.000529583000 0.000000000000 0.000000000000 0.000165646000 0.000000000000 0.000000000000
|
|
0.007768510000 0.000000000000 -0.002213960000 0.000000000000 0.000000000000 0.000691662000 0.000000000000 0.000000000000
|
|
0.027423200000 0.000000000000 -0.007968450000 0.000000000000 0.000000000000 0.002497900000 0.000000000000 0.000000000000
|
|
0.082383600000 0.000000000000 -0.024580300000 0.000000000000 0.000000000000 0.007710740000 0.000000000000 0.000000000000
|
|
0.201230000000 0.000000000000 -0.065779800000 0.000000000000 0.000000000000 0.020871400000 0.000000000000 0.000000000000
|
|
0.356781000000 0.000000000000 -0.137942000000 0.000000000000 0.000000000000 0.044396500000 0.000000000000 0.000000000000
|
|
0.349563000000 0.000000000000 -0.201630000000 0.000000000000 0.000000000000 0.068022400000 0.000000000000 0.000000000000
|
|
0.118266000000 0.000000000000 -0.041283400000 0.000000000000 0.000000000000 0.014135000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005601900000 0.000000000000 0.484680000000 0.000000000000 0.000000000000 -0.207489000000 0.000000000000 0.000000000000
|
|
0.000483473000 0.000000000000 0.579224000000 0.000000000000 0.000000000000 -0.425045000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000148085000 0.000000000000 0.087908300000 0.000000000000 1.000000000000 0.070485500000 0.000000000000 0.000000000000
|
|
0.000029202500 0.000000000000 -0.007275530000 0.000000000000 0.000000000000 0.733627000000 0.000000000000 0.000000000000
|
|
-0.000023160400 0.000000000000 0.002328840000 0.000000000000 0.000000000000 0.396005000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
761.800000000000 180.200000000000 57.500000000000 21.240000000000 8.927000000000 8.388000000000 3.659000000000 3.416000000000 1.206000000000 0.452300000000 0.154500000000 0.048700000000
|
|
|
|
0.000000000000 0.002369760000 0.000000000000 0.000000000000 -0.000667211000 0.000000000000 0.000000000000
|
|
0.000000000000 0.019019900000 0.000000000000 0.000000000000 -0.005327170000 0.000000000000 0.000000000000
|
|
0.000000000000 0.088080700000 0.000000000000 0.000000000000 -0.025549400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.256377000000 0.000000000000 0.000000000000 -0.075719700000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.438711000000 0.000000000000 0.000000000000 -0.141133000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.347569000000 0.000000000000 0.000000000000 -0.093276800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.056674000000 0.000000000000 1.000000000000 0.282872000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.005238820000 0.000000000000 0.000000000000 0.562450000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.001643760000 0.000000000000 0.000000000000 0.325059000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
15.860000000000 4.181000000000 1.254000000000 0.410000000000 0.169000000000
|
|
|
|
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
|
|
|
|
3.572000000000 0.890000000000 0.406000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pwCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 9 7 5 3
|
|
20 15 7 5 3
|
|
|
|
950600.000000000000 142300.000000000000 32360.000000000000 9145.000000000000 2970.000000000000 1064.000000000000 410.800000000000 168.000000000000 71.990000000000 31.670000000000 21.926000000000 12.890000000000 10.867000000000 5.929000000000 5.386000000000 2.678000000000 0.941600000000 0.423900000000 0.171400000000 0.061000000000
|
|
|
|
0.000022754500 0.000000000000 0.000000000000 0.000000000000 -0.000006462010 0.000000000000 0.000000000000 0.000002020560 0.000000000000 0.000000000000
|
|
0.000176945000 0.000000000000 0.000000000000 0.000000000000 -0.000050234600 0.000000000000 0.000000000000 0.000015685100 0.000000000000 0.000000000000
|
|
0.000931282000 0.000000000000 0.000000000000 0.000000000000 -0.000264804000 0.000000000000 0.000000000000 0.000082861700 0.000000000000 0.000000000000
|
|
0.003928600000 0.000000000000 0.000000000000 0.000000000000 -0.001118950000 0.000000000000 0.000000000000 0.000349264000 0.000000000000 0.000000000000
|
|
0.014206400000 0.000000000000 0.000000000000 0.000000000000 -0.004082760000 0.000000000000 0.000000000000 0.001279760000 0.000000000000 0.000000000000
|
|
0.044811400000 0.000000000000 0.000000000000 0.000000000000 -0.013121600000 0.000000000000 0.000000000000 0.004103650000 0.000000000000 0.000000000000
|
|
0.121001000000 0.000000000000 0.000000000000 0.000000000000 -0.037285500000 0.000000000000 0.000000000000 0.011778900000 0.000000000000 0.000000000000
|
|
0.260579000000 0.000000000000 0.000000000000 0.000000000000 -0.089470900000 0.000000000000 0.000000000000 0.028386800000 0.000000000000 0.000000000000
|
|
0.381364000000 0.000000000000 0.000000000000 0.000000000000 -0.168054000000 0.000000000000 0.000000000000 0.055240600000 0.000000000000 0.000000000000
|
|
0.276058000000 0.000000000000 0.000000000000 0.000000000000 -0.179594000000 0.000000000000 0.000000000000 0.060749200000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.050517900000 0.000000000000 0.000000000000 0.000000000000 0.102953000000 0.000000000000 0.000000000000 -0.036201200000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003598660000 0.000000000000 0.000000000000 0.000000000000 0.562630000000 0.000000000000 0.000000000000 -0.275398000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002187980000 0.000000000000 0.000000000000 0.000000000000 0.450355000000 0.000000000000 0.000000000000 -0.362845000000 0.000000000000 0.000000000000
|
|
-0.000862359000 0.000000000000 0.000000000000 0.000000000000 0.046060700000 1.000000000000 0.000000000000 0.273118000000 0.000000000000 0.000000000000
|
|
0.000405226000 0.000000000000 0.000000000000 0.000000000000 -0.006036910000 0.000000000000 1.000000000000 0.682899000000 0.000000000000 0.000000000000
|
|
-0.000116163000 0.000000000000 0.000000000000 0.000000000000 0.001887440000 0.000000000000 0.000000000000 0.283417000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1890.000000000000 447.800000000000 144.600000000000 54.460000000000 22.510000000000 20.702000000000 9.774000000000 9.556000000000 4.411000000000 4.368000000000 1.959000000000 0.826000000000 0.329700000000 0.124200000000 0.043500000000
|
|
|
|
0.000000000000 0.000000000000 0.000495752000 0.000000000000 0.000000000000 -0.000138863000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.004251720000 0.000000000000 0.000000000000 -0.001188700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.022327700000 0.000000000000 0.000000000000 -0.006325530000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.083087800000 0.000000000000 0.000000000000 -0.023881300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.217110000000 0.000000000000 0.000000000000 -0.064923800000 0.000000000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.374507000000 0.000000000000 0.000000000000 -0.115444000000 0.000000000000 0.000000000000 0.000000000000
|
|
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 0.366445000000 0.000000000000 0.000000000000 -0.123651000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.129245000000 0.000000000000 0.000000000000 0.064905500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.006922490000 0.000000000000 1.000000000000 0.403633000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000836149000 0.000000000000 0.000000000000 0.490592000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000152666000 0.000000000000 0.000000000000 0.208528000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
32.933000000000 12.215000000000 4.530000000000 1.873000000000 0.763000000000 0.311000000000 0.116000000000
|
|
|
|
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
|
|
|
|
17.874000000000 4.030000000000 1.325000000000 0.543000000000 0.294000000000
|
|
|
|
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
|
|
|
|
3.816000000000 1.007000000000 0.459000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pwCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 11 9 7 5 3
|
|
21 13 9 7 5 3
|
|
|
|
7401000.000000000000 1108000.000000000000 252100.000000000000 71380.000000000000 23260.000000000000 8390.000000000000 3271.000000000000 1357.000000000000 592.000000000000 269.100000000000 126.500000000000 61.030000000000 29.860000000000 14.170000000000 7.022000000000 3.511000000000 1.758000000000 0.784100000000 0.348000000000 0.149100000000 0.053800000000
|
|
|
|
0.000001750000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000013610000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000003870000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000071630000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000020340000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000303030000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000086090000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001106080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000314440000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003606710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.001028410000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010713210000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.003072670000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029106770000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.008475320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.071660110000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.021520080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.154140530000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.049449320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270417070000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.098775920000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334854700000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.158308220000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.224346310000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 -0.151402980000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.050002840000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.058242640000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000064590000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.429383050000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001686410000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.499088840000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000580960000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.160278370000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000196700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.008839600000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000111250000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001131300000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000020610000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000223770000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
2927.000000000000 693.500000000000 224.700000000000 85.170000000000 35.530000000000 15.730000000000 7.165000000000 3.322000000000 1.478000000000 0.655200000000 0.275100000000 0.109700000000 0.040200000000
|
|
|
|
0.000000000000 0.000000000000 0.000000000000 0.000231990000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.002023290000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.011034010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.043839700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.130359040000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.275749910000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.387643300000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.287407410000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.065758120000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000147390000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.001138790000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.000252530000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
64.029000000000 29.482000000000 13.575000000000 6.251000000000 4.776000000000 1.917000000000 0.770000000000 0.309000000000 0.121000000000
|
|
|
|
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
|
|
|
|
29.736000000000 11.460000000000 4.417000000000 1.668000000000 0.825000000000 0.408000000000 0.209000000000
|
|
|
|
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
|
|
|
|
23.903000000000 4.427000000000 1.562000000000 0.665000000000 0.334000000000
|
|
|
|
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
|
|
|
|
4.518000000000 1.264000000000 0.742000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ar:cc-pVDZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 6 3
|
|
16 12 3
|
|
|
|
545000.000000000000 81640.000000000000 18580.000000000000 5261.000000000000 1717.000000000000 619.900000000000 241.600000000000 99.790000000000 43.150000000000 19.140000000000 7.488000000000 3.205000000000 0.520400000000 1.196000000000 0.195400000000 0.068500000000
|
|
|
|
0.000045600000 -0.000013000000 0.000004000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000354100000 -0.000100400000 0.000031400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001858000000 -0.000529600000 0.000165600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007768500000 -0.002214000000 0.000691700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.027423200000 -0.007968400000 0.002497900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.082383600000 -0.024580300000 0.007710700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.201230000000 -0.065779800000 0.020871400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.356781000000 -0.137942000000 0.044396500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.349563000000 -0.201630000000 0.068022400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.118266000000 -0.041283400000 0.014135000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005601900000 0.484680000000 -0.207489000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000483500000 0.579224000000 -0.425045000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000029200000 -0.007275500000 0.733627000000 0.000000000000 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
|
|
|
|
761.800000000000 180.200000000000 57.500000000000 21.240000000000 8.388000000000 3.416000000000 1.206000000000 0.452300000000 0.154500000000 0.048700000000 5.442400000000 0.966400000000
|
|
|
|
0.002369800000 -0.000667200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019019900000 -0.005327200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088080700000 -0.025549400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.256377000000 -0.075719700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.438711000000 -0.141133000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.347569000000 -0.093276800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.056674000000 0.282872000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.005238800000 0.562450000000 0.000000000000 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
|
|
|
|
7.866900000000 1.196900000000 0.346000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ar:cc-pVTZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 7 4 2
|
|
17 13 4 2
|
|
|
|
950600.000000000000 142300.000000000000 32360.000000000000 9145.000000000000 2970.000000000000 1064.000000000000 410.800000000000 168.000000000000 71.990000000000 31.670000000000 12.890000000000 5.929000000000 2.678000000000 0.941600000000 0.423900000000 0.171400000000 0.061000000000
|
|
|
|
0.000022800000 -0.000006500000 0.000002000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000176900000 -0.000050200000 0.000015700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000931300000 -0.000264800000 0.000082900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003928600000 -0.001119000000 0.000349300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014206400000 -0.004082800000 0.001279800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044811400000 -0.013121600000 0.004103700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.121001000000 -0.037285500000 0.011778900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.260579000000 -0.089470900000 0.028386800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.381364000000 -0.168054000000 0.055240600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.276058000000 -0.179594000000 0.060749200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.050517900000 0.102953000000 -0.036201200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003598700000 0.562630000000 -0.275398000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002188000000 0.450355000000 -0.362845000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
1890.000000000000 447.800000000000 144.600000000000 54.460000000000 22.510000000000 9.774000000000 4.368000000000 1.959000000000 0.826000000000 0.329700000000 0.124200000000 0.043500000000 6.320900000000
|
|
|
|
0.000495800000 -0.000138900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004251700000 -0.001188700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022327700000 -0.006325500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.083087800000 -0.023881300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217110000000 -0.064923800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374507000000 -0.115444000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.366445000000 -0.123651000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129245000000 0.064905500000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
12.686000000000 3.040500000000 0.808500000000 0.286400000000
|
|
|
|
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
|
|
|
|
1.169100000000 0.400600000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:cc-pVQZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 8 5 3 2
|
|
21 13 5 3 2
|
|
|
|
7401000.000000000000 1108000.000000000000 252100.000000000000 71380.000000000000 23260.000000000000 8390.000000000000 3271.000000000000 1357.000000000000 592.000000000000 269.100000000000 126.500000000000 61.030000000000 29.860000000000 14.170000000000 7.022000000000 3.511000000000 1.758000000000 0.784100000000 0.348000000000 0.149100000000 0.053800000000
|
|
|
|
0.000001800000 -0.000000500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000013600000 -0.000004000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000071600000 -0.000021300000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000303000000 -0.000090200000 0.000000400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001106100000 -0.000329400000 0.000001500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003606800000 -0.001077200000 0.000004600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010713400000 -0.003218900000 0.000015500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029107400000 -0.008878400000 0.000040700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.071661700000 -0.022554500000 0.000131300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.154144000000 -0.051845300000 0.000332700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270423000000 -0.103722000000 0.001066700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334862000000 -0.166595000000 0.002572100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.224347000000 -0.160165000000 0.004835800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.050008100000 0.062365400000 -0.003857300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000149700000 0.465534000000 -0.047612500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002103700000 0.581564000000 -0.182957000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
2927.000000000000 693.500000000000 224.700000000000 85.170000000000 35.530000000000 15.730000000000 7.165000000000 3.322000000000 1.478000000000 0.655200000000 0.275100000000 0.109700000000 0.040200000000
|
|
|
|
0.000188300000 -0.000150200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001642900000 -0.001309300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008948900000 -0.007165000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.035511100000 -0.028572300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.105147000000 -0.086015800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.221552000000 -0.183996000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.308412000000 -0.265844000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
19.025000000000 5.363800000000 1.968700000000 0.722600000000 0.265200000000
|
|
|
|
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
|
|
|
|
6.661800000000 1.054300000000 0.389300000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.326800000000 0.477100000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:STO-3G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
9 6
|
|
|
|
674.446518400000 122.851275300000 33.248349450000 45.164243920000 10.495199000000 3.413364448000 2.621366518000 0.731354605000 0.286247235600
|
|
|
|
0.154328900000 0.000000000000 0.000000000000
|
|
0.535328100000 0.000000000000 0.000000000000
|
|
0.444634500000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.099967200000 0.000000000000
|
|
0.000000000000 0.399512800000 0.000000000000
|
|
0.000000000000 0.700115400000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.219620300000
|
|
0.000000000000 0.000000000000 0.225595400000
|
|
0.000000000000 0.000000000000 0.900398400000
|
|
|
|
45.164243920000 10.495199000000 3.413364448000 2.621366518000 0.731354605000 0.286247235600
|
|
|
|
0.155916200000 0.000000000000
|
|
0.607683700000 0.000000000000
|
|
0.391957300000 0.000000000000
|
|
0.000000000000 0.010587600000
|
|
0.000000000000 0.595167000000
|
|
0.000000000000 0.462001000000
|
|
|
|
Ar:3-21G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
9 6
|
|
|
|
1553.710000000000 234.678000000000 51.012100000000 70.045300000000 16.147300000000 4.534920000000 1.542090000000 0.607267000000 0.195373000000
|
|
|
|
0.064170700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378797000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.679752000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.097466100000 0.000000000000 0.000000000000
|
|
0.000000000000 0.039056900000 0.000000000000 0.000000000000
|
|
0.000000000000 0.999916000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.176866000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.146900000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
70.045300000000 16.147300000000 4.534920000000 1.542090000000 0.607267000000 0.195373000000
|
|
|
|
0.107619000000 0.000000000000 0.000000000000
|
|
0.459576000000 0.000000000000 0.000000000000
|
|
0.600041000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.255687000000 0.000000000000
|
|
0.000000000000 0.789842000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ar:6-31G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
16 10
|
|
|
|
28348.299999999999 4257.620000000000 969.857000000000 273.263000000000 87.369500000000 29.686700000000 575.891000000000 136.816000000000 43.809800000000 16.209400000000 6.460840000000 2.651140000000 3.860280000000 1.413730000000 0.516646000000 0.173888000000
|
|
|
|
0.001825200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013968600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.068707300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.236204000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.482214000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.342043000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002159700000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.029077500000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.110827000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.027699900000 0.000000000000 0.000000000000
|
|
0.000000000000 0.577613000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.488688000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.255592000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.037806600000 0.000000000000
|
|
0.000000000000 0.000000000000 1.080560000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
575.891000000000 136.816000000000 43.809800000000 16.209400000000 6.460840000000 2.651140000000 3.860280000000 1.413730000000 0.516646000000 0.173888000000
|
|
|
|
0.003806600000 0.000000000000 0.000000000000
|
|
0.029230500000 0.000000000000 0.000000000000
|
|
0.126467000000 0.000000000000 0.000000000000
|
|
0.323510000000 0.000000000000 0.000000000000
|
|
0.454896000000 0.000000000000 0.000000000000
|
|
0.256630000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.015919700000 0.000000000000
|
|
0.000000000000 0.324646000000 0.000000000000
|
|
0.000000000000 0.743990000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ar:6-311G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
6 5
|
|
13 10
|
|
|
|
118022.380000000005 17683.541000000001 4027.765700000000 1145.397700000000 377.163750000000 138.159690000000 138.159690000000 54.989117000000 23.170667000000 7.377860000000 2.923688000000 0.650405000000 0.232825000000
|
|
|
|
0.000747000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005790000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029919000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.119206000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.369028000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.576459000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.143927000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.622938000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.283964000000 0.000000000000 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
|
|
|
|
663.062010000000 157.092810000000 50.231100000000 18.635345000000 7.446537000000 7.446537000000 3.095698000000 1.106463000000 0.415601000000 0.145449000000
|
|
|
|
0.003082000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.024165000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.108223000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.294192000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.687862000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.121448200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.163237000000 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
|
|
|
|
Ar:6-31G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
16 10 1
|
|
|
|
28348.299999999999 4257.620000000000 969.857000000000 273.263000000000 87.369500000000 29.686700000000 575.891000000000 136.816000000000 43.809800000000 16.209400000000 6.460840000000 2.651140000000 3.860280000000 1.413730000000 0.516646000000 0.173888000000
|
|
|
|
0.001825200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013968600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.068707300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.236204000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.482214000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.342043000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002159700000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.029077500000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.110827000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.027699900000 0.000000000000 0.000000000000
|
|
0.000000000000 0.577613000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.488688000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.255592000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.037806600000 0.000000000000
|
|
0.000000000000 0.000000000000 1.080560000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
575.891000000000 136.816000000000 43.809800000000 16.209400000000 6.460840000000 2.651140000000 3.860280000000 1.413730000000 0.516646000000 0.173888000000
|
|
|
|
0.003806600000 0.000000000000 0.000000000000
|
|
0.029230500000 0.000000000000 0.000000000000
|
|
0.126467000000 0.000000000000 0.000000000000
|
|
0.323510000000 0.000000000000 0.000000000000
|
|
0.454896000000 0.000000000000 0.000000000000
|
|
0.256630000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.015919700000 0.000000000000
|
|
0.000000000000 0.324646000000 0.000000000000
|
|
0.000000000000 0.743990000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.850000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:6-311G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 1
|
|
13 10 1
|
|
|
|
118022.380000000005 17683.541000000001 4027.765700000000 1145.397700000000 377.163750000000 138.159690000000 138.159690000000 54.989117000000 23.170667000000 7.377860000000 2.923688000000 0.650405000000 0.232825000000
|
|
|
|
0.000747000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005790000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029919000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.119206000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.369028000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.576459000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.143927000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.622938000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.283964000000 0.000000000000 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
|
|
|
|
663.062010000000 157.092810000000 50.231100000000 18.635345000000 7.446537000000 7.446537000000 3.095698000000 1.106463000000 0.415601000000 0.145449000000
|
|
|
|
0.003082000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.024165000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.108223000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.294192000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.687862000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.121448200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.163237000000 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
|
|
|
|
0.850000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:6-31+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 1
|
|
17 11 1
|
|
|
|
28348.299999999999 4257.620000000000 969.857000000000 273.263000000000 87.369500000000 29.686700000000 575.891000000000 136.816000000000 43.809800000000 16.209400000000 6.460840000000 2.651140000000 3.860280000000 1.413730000000 0.516646000000 0.173888000000 0.060000000000
|
|
|
|
0.001825200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013968600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.068707300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.236204000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.482214000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.342043000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002159700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.029077500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.110827000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.027699900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.577613000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.488688000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.255592000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.037806600000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.080560000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
575.891000000000 136.816000000000 43.809800000000 16.209400000000 6.460840000000 2.651140000000 3.860280000000 1.413730000000 0.516646000000 0.173888000000 0.060000000000
|
|
|
|
0.003806600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029230500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.126467000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.323510000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.454896000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.256630000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.015919700000 0.000000000000 0.000000000000
|
|
0.000000000000 0.324646000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.743990000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.850000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:6-311+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
7 6 1
|
|
14 11 1
|
|
|
|
118022.380000000005 17683.541000000001 4027.765700000000 1145.397700000000 377.163750000000 138.159690000000 138.159690000000 54.989117000000 23.170667000000 7.377860000000 2.923688000000 0.650405000000 0.232825000000 0.060000000000
|
|
|
|
0.000747000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005790000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029919000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.119206000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.369028000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.576459000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.143927000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.622938000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.283964000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
663.062010000000 157.092810000000 50.231100000000 18.635345000000 7.446537000000 7.446537000000 3.095698000000 1.106463000000 0.415601000000 0.145449000000 0.060000000000
|
|
|
|
0.003082000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.024165000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.108223000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.294192000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.687862000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.121448200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.163237000000 0.000000000000 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
|
|
|
|
0.850000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
10 7 1
|
|
|
|
11797.119764999999 1774.352275300000 403.188757330000 113.249339990000 34.835298193000 58.614775042000 6.492204507800 2.711701440300 0.544129745380 0.205174111360
|
|
|
|
0.002021447997 0.000000000000 0.000000000000 0.000000000000
|
|
0.015139852688 0.000000000000 0.000000000000 0.000000000000
|
|
0.068525400873 0.000000000000 0.000000000000 0.000000000000
|
|
0.177629292070 0.000000000000 0.000000000000 0.000000000000
|
|
0.164964950010 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.103433940000 0.000000000000 0.000000000000
|
|
0.000000000000 0.631333658990 0.000000000000 0.000000000000
|
|
0.000000000000 0.548875723010 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
356.287072560000 83.593132866000 26.186704029000 9.225727592500 3.392275495400 0.947405340100 0.256591350620
|
|
|
|
-0.008732178327 0.000000000000 0.000000000000
|
|
-0.063680317444 0.000000000000 0.000000000000
|
|
-0.243119068860 0.000000000000 0.000000000000
|
|
-0.489560696530 0.000000000000 0.000000000000
|
|
-0.392291900400 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.696000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
10 7 1
|
|
|
|
11797.119764999999 1774.352275300000 403.188757330000 113.249339990000 34.835298193000 58.614775042000 6.492204507800 2.711701440300 0.544129745380 0.205174111360
|
|
|
|
0.002021447997 0.000000000000 0.000000000000 0.000000000000
|
|
0.015139852688 0.000000000000 0.000000000000 0.000000000000
|
|
0.068525400873 0.000000000000 0.000000000000 0.000000000000
|
|
0.177629292070 0.000000000000 0.000000000000 0.000000000000
|
|
0.164964950010 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.103433940000 0.000000000000 0.000000000000
|
|
0.000000000000 0.631333658990 0.000000000000 0.000000000000
|
|
0.000000000000 0.548875723010 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
356.287072560000 83.593132866000 26.186704029000 9.225727592500 3.392275495400 0.947405340100 0.256591350620
|
|
|
|
-0.008732178327 0.000000000000 0.000000000000
|
|
-0.063680317444 0.000000000000 0.000000000000
|
|
-0.243119068860 0.000000000000 0.000000000000
|
|
-0.489560696530 0.000000000000 0.000000000000
|
|
-0.392291900400 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.696000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 5 2 1
|
|
14 9 3 1
|
|
|
|
79111.422997999995 11864.746009000000 2700.164297300000 763.959434850000 248.451505610000 88.283581000000 32.948607069000 142.553580000000 44.163688009000 8.952499500000 4.554692094100 2.144407900100 0.607087770040 0.216514319990
|
|
|
|
0.000510293250 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003946303698 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020307073910 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079691825214 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234206238360 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.448338494810 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364081674000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.026387407001 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.112264339990 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.261789220010 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.300248499800 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.671972370090 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
776.775419980000 183.801070180000 58.694003175000 21.701591695000 8.582148963500 3.492267916100 1.263742699800 0.466078700050 0.157660030000
|
|
|
|
0.002202800500 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017694180008 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.082431293717 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.242072788630 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.422635582510 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.341518060860 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
|
|
|
|
5.551000000000 1.235000000000 0.412000000000
|
|
|
|
0.200000000000 0.000000000000
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.890000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 5 3 1
|
|
14 9 3 1
|
|
|
|
79111.422997999995 11864.746009000000 2700.164297300000 763.959434850000 248.451505610000 88.283581000000 32.948607069000 142.553580000000 44.163688009000 8.952499500000 4.554692094100 2.144407900100 0.607087770040 0.216514319990
|
|
|
|
0.000510293250 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003946303698 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020307073910 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079691825214 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234206238360 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.448338494810 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364081674000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.026387407001 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.112264339990 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.261789220010 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.300248499800 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.671972370090 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
776.775419980000 183.801070180000 58.694003175000 21.701591695000 8.582148963500 3.492267916100 1.263742699800 0.466078700050 0.157660030000
|
|
|
|
0.002202800500 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017694180008 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.082431293717 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.242072788630 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.422635582510 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.341518060860 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
|
|
|
|
5.551000000000 1.235000000000 0.412000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.890000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 6 4 2 1
|
|
20 14 4 2 1
|
|
|
|
1673421.949400000041 250601.753729999997 57030.912120000001 16153.303915000000 5269.410928800000 1902.031554100000 741.576771590000 307.209019060000 133.527862030000 60.253381291000 522.024262060000 161.512904690000 62.126369433000 27.590930012000 11.175528881000 5.295906513700 2.478279889500 0.912620950590 0.404260675490 0.165628863060
|
|
|
|
0.000011245990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000087428116 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000459616413 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001936389074 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006999404650 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022312068196 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.062808077697 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.151011409970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.287136611770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.363854901070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018071323116 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.164492198840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.638973348990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
2868.450458100000 679.718695900000 220.367588240000 83.620439734000 34.964322657000 15.525131784000 7.099297980600 3.302133660200 128.787656670000 8.435786797700 1.461866185500 0.646580100960 0.272292957550 0.109051824490
|
|
|
|
0.000240104351 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002090478867 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011369316839 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044901977398 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.132371567700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.277092776000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.386139796460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.284929253720 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.030509457751 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.641016210700 0.000000000000 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
|
|
|
|
6.315000000000 1.562000000000 0.715000000000 0.297000000000
|
|
|
|
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
|
|
|
|
0.543000000000 1.325000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.007000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 6 4 2 1
|
|
20 14 4 2 1
|
|
|
|
1673421.949400000041 250601.753729999997 57030.912120000001 16153.303915000000 5269.410928800000 1902.031554100000 741.576771590000 307.209019060000 133.527862030000 60.253381291000 522.024262060000 161.512904690000 62.126369433000 27.590930012000 11.175528881000 5.295906513700 2.478279889500 0.912620950590 0.404260675490 0.165628863060
|
|
|
|
0.000011245990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000087428116 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000459616413 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001936389074 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006999404650 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022312068196 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.062808077697 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.151011409970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.287136611770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.363854901070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018071323116 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.164492198840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.638973348990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
2868.450458100000 679.718695900000 220.367588240000 83.620439734000 34.964322657000 15.525131784000 7.099297980600 3.302133660200 128.787656670000 8.435786797700 1.461866185500 0.646580100960 0.272292957550 0.109051824490
|
|
|
|
0.000240104351 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002090478867 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011369316839 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044901977398 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.132371567700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.277092776000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.386139796460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.284929253720 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.030509457751 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.641016210700 0.000000000000 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
|
|
|
|
6.315000000000 1.562000000000 0.715000000000 0.297000000000
|
|
|
|
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
|
|
|
|
0.543000000000 1.325000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.007000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
11 8 2
|
|
|
|
11797.119764999999 1774.352275300000 403.188757330000 113.249339990000 34.835298193000 58.614775042000 6.492204507800 2.711701440300 0.544129745380 0.205174111360 0.066442487045
|
|
|
|
0.002021447997 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015139852688 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.068525400873 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.177629292070 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.164964950010 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.103433940000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.631333658990 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.548875723010 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
|
|
|
|
356.287072560000 83.593132866000 26.186704029000 9.225727592500 3.392275495400 0.947405340100 0.256591350620 0.059491455142
|
|
|
|
-0.008732178327 0.000000000000 0.000000000000 0.000000000000
|
|
-0.063680317444 0.000000000000 0.000000000000 0.000000000000
|
|
-0.243119068860 0.000000000000 0.000000000000 0.000000000000
|
|
-0.489560696530 0.000000000000 0.000000000000 0.000000000000
|
|
-0.392291900400 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
|
|
|
|
0.696000000000 0.143094938590
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 3 1
|
|
15 10 4 1
|
|
|
|
79111.422997999995 11864.746009000000 2700.164297300000 763.959434850000 248.451505610000 88.283581000000 32.948607069000 142.553580000000 44.163688009000 8.952499500000 4.554692094100 2.144407900100 0.607087770040 0.216514319990 0.073732186754
|
|
|
|
0.000510293250 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003946303698 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020307073910 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079691825214 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234206238360 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.448338494810 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364081674000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.026387407001 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.112264339990 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.261789220010 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.300248499800 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.671972370090 0.000000000000 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
|
|
|
|
776.775419980000 183.801070180000 58.694003175000 21.701591695000 8.582148963500 3.492267916100 1.263742699800 0.466078700050 0.157660030000 0.041779128551
|
|
|
|
0.002202800500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017694180008 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.082431293717 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.242072788630 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.422635582510 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.341518060860 0.000000000000 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
|
|
|
|
5.551000000000 1.235000000000 0.412000000000 0.120393118590
|
|
|
|
0.200000000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.890000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 4 1
|
|
15 10 4 1
|
|
|
|
79111.422997999995 11864.746009000000 2700.164297300000 763.959434850000 248.451505610000 88.283581000000 32.948607069000 142.553580000000 44.163688009000 8.952499500000 4.554692094100 2.144407900100 0.607087770040 0.216514319990 0.073732186754
|
|
|
|
0.000510293250 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003946303698 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020307073910 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079691825214 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234206238360 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.448338494810 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364081674000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.026387407001 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.112264339990 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.261789220010 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.300248499800 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.671972370090 0.000000000000 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
|
|
|
|
776.775419980000 183.801070180000 58.694003175000 21.701591695000 8.582148963500 3.492267916100 1.263742699800 0.466078700050 0.157660030000 0.041779128551
|
|
|
|
0.002202800500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017694180008 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.082431293717 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.242072788630 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.422635582510 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.341518060860 0.000000000000 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
|
|
|
|
5.551000000000 1.235000000000 0.412000000000 0.120393118590
|
|
|
|
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
|
|
|
|
0.890000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 7 5 2 1
|
|
21 15 5 2 1
|
|
|
|
1673421.949400000041 250601.753729999997 57030.912120000001 16153.303915000000 5269.410928800000 1902.031554100000 741.576771590000 307.209019060000 133.527862030000 60.253381291000 522.024262060000 161.512904690000 62.126369433000 27.590930012000 11.175528881000 5.295906513700 2.478279889500 0.912620950590 0.404260675490 0.165628863060 0.065129364729
|
|
|
|
0.000011245990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000087428116 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000459616413 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001936389074 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006999404650 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022312068196 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.062808077697 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.151011409970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.287136611770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.363854901070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018071323116 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.164492198840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.638973348990 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
|
|
|
|
2868.450458100000 679.718695900000 220.367588240000 83.620439734000 34.964322657000 15.525131784000 7.099297980600 3.302133660200 128.787656670000 8.435786797700 1.461866185500 0.646580100960 0.272292957550 0.109051824490 0.030101149684
|
|
|
|
0.000240104351 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002090478867 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011369316839 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044901977398 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.132371567700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.277092776000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.386139796460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.284929253720 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.030509457751 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.641016210700 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
6.315000000000 1.562000000000 0.715000000000 0.297000000000 0.101050282180
|
|
|
|
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
|
|
|
|
0.543000000000 1.325000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.007000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 7 5 2 1
|
|
21 15 5 2 1
|
|
|
|
1673421.949400000041 250601.753729999997 57030.912120000001 16153.303915000000 5269.410928800000 1902.031554100000 741.576771590000 307.209019060000 133.527862030000 60.253381291000 522.024262060000 161.512904690000 62.126369433000 27.590930012000 11.175528881000 5.295906513700 2.478279889500 0.912620950590 0.404260675490 0.165628863060 0.065129364729
|
|
|
|
0.000011245990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000087428116 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000459616413 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001936389074 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006999404650 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022312068196 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.062808077697 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.151011409970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.287136611770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.363854901070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018071323116 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.164492198840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.638973348990 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
|
|
|
|
2868.450458100000 679.718695900000 220.367588240000 83.620439734000 34.964322657000 15.525131784000 7.099297980600 3.302133660200 128.787656670000 8.435786797700 1.461866185500 0.646580100960 0.272292957550 0.109051824490 0.030101149684
|
|
|
|
0.000240104351 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002090478867 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011369316839 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044901977398 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.132371567700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.277092776000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.386139796460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.284929253720 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.030509457751 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.641016210700 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
6.315000000000 1.562000000000 0.715000000000 0.297000000000 0.101050282180
|
|
|
|
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
|
|
|
|
0.543000000000 1.325000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.007000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 2
|
|
3 3
|
|
|
|
2.613000000000 0.573600000000 0.201400000000
|
|
|
|
-0.511046300000 0.000000000000
|
|
1.270123600000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
7.860000000000 0.738700000000 0.208100000000
|
|
|
|
-0.055516700000 0.000000000000
|
|
1.011598200000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
9 7 5 3
|
|
9 7 5 3
|
|
|
|
378.664348760000 70.670080873000 25.843103323000 10.785164286000 5.624977904100 2.547906422900 1.267159311000 0.566335776810 0.266054849670
|
|
|
|
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
|
|
|
|
228.796907460000 12.956277791000 7.933712358800 3.333895294100 1.070500485700 0.666360365100 0.269127040430
|
|
|
|
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
|
|
|
|
34.064919042000 8.994041751400 4.396371157000 1.280907745500 0.432917409890
|
|
|
|
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
|
|
|
|
12.882820892000 5.301632281000 1.229987640400
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ar:cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
11 8 7 5 2
|
|
11 8 7 5 2
|
|
|
|
398.335712480000 131.061140170000 45.980817822000 16.701793814000 8.872272429400 3.997395026200 1.717619675000 1.091790441700 0.574442487700 0.272658103340 0.155531979890
|
|
|
|
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
|
|
|
|
144.546867030000 17.682373251000 6.866434692400 4.231657335100 1.524592665300 0.895995960670 0.574553053060 0.300163040020
|
|
|
|
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
|
|
|
|
50.752294684000 12.568963251000 8.078960423500 2.886955503900 1.667092013700 0.836618110510 0.362687311350
|
|
|
|
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
|
|
|
|
15.586304207000 6.027176979600 2.341011374800 1.486538083800 0.703708855630
|
|
|
|
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
|
|
|
|
4.693275251900 1.374054926300
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 9 8 6 3 1
|
|
11 9 8 6 3 1
|
|
|
|
454.945368960000 143.621939540000 46.487619905000 13.704394361000 7.614589891400 4.083329483100 1.943322990600 1.076139063800 0.710723101700 0.333560134040 0.196684258320
|
|
|
|
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
|
|
|
|
205.382107260000 96.617853308000 17.159044646000 8.996148529300 3.648907103600 2.029917102000 1.128479780300 0.674538870120 0.397491156790
|
|
|
|
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
|
|
|
|
56.190604701000 19.414750893000 10.235531027000 5.254922760200 2.115196086300 1.307946952500 0.667778190680 0.300107908140
|
|
|
|
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
|
|
|
|
18.300657914000 7.961573027300 3.554508376800 1.929374897400 1.120240556600 0.549789311860
|
|
|
|
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
|
|
|
|
5.196767526300 1.851292115800 0.911446908950
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.514355101400
|
|
|
|
1.000000000000
|
|
|
|
Ar:cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
12 11 9 7 5 3 1
|
|
12 11 9 7 5 3 1
|
|
|
|
1632.400000000000 367.092000000000 141.245000000000 40.798600000000 15.830600000000 9.571350000000 4.017950000000 2.242480000000 1.447090000000 0.835157000000 0.426737000000 0.208720000000
|
|
|
|
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
|
|
|
|
485.335000000000 137.597000000000 45.817000000000 21.954400000000 10.413800000000 5.136250000000 2.481490000000 1.576600000000 0.904538000000 0.602234000000 0.309913000000
|
|
|
|
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
|
|
|
|
137.830000000000 46.193700000000 15.954400000000 7.435920000000 3.121150000000 1.885900000000 1.070910000000 0.539076000000 0.263779000000
|
|
|
|
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
|
|
|
|
24.986400000000 11.135500000000 5.410050000000 3.168340000000 1.855510000000 0.975785000000 0.530262000000
|
|
|
|
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
|
|
|
|
8.130670000000 3.492280000000 2.007610000000 1.219140000000 0.628039000000
|
|
|
|
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
|
|
|
|
4.806430000000 2.060170000000 1.042710000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.784910000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
13 13 11 9 7 5 3 1
|
|
13 13 11 9 7 5 3 1
|
|
|
|
2692.680000000000 569.712000000000 110.230000000000 50.000000000000 21.973000000000 11.681300000000 5.453930000000 3.305280000000 2.298630000000 1.237910000000 0.642763000000 0.366584000000 0.178657000000
|
|
|
|
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
|
|
|
|
552.389000000000 155.597000000000 60.543000000000 27.999900000000 15.310600000000 7.627950000000 3.900000000000 2.650000000000 1.600000000000 1.100000000000 0.700000000000 0.390000000000 0.220000000000
|
|
|
|
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
|
|
|
|
166.714000000000 54.170900000000 22.695800000000 10.195300000000 5.179570000000 2.776430000000 1.829810000000 1.212640000000 0.827748000000 0.464964000000 0.209170000000
|
|
|
|
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
|
|
|
|
48.436400000000 24.725600000000 10.956900000000 5.363230000000 2.896800000000 2.009390000000 1.160740000000 0.756422000000 0.460573000000
|
|
|
|
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
|
|
|
|
16.468700000000 7.387670000000 3.908680000000 2.316230000000 1.385780000000 0.855882000000 0.608471000000
|
|
|
|
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
|
|
|
|
7.654540000000 3.607270000000 2.203520000000 1.379200000000 0.749479000000
|
|
|
|
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
|
|
|
|
4.832800000000 2.351130000000 1.286220000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.035400000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:aug-cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
10 8 6 4
|
|
10 8 6 4
|
|
|
|
378.664348760000 70.670080873000 25.843103323000 10.785164286000 5.624977904100 2.547906422900 1.267159311000 0.566335776810 0.266054849670 0.119568273190
|
|
|
|
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
|
|
|
|
228.796907460000 12.956277791000 7.933712358800 3.333895294100 1.070500485700 0.666360365100 0.269127040430 0.106549692650
|
|
|
|
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
|
|
|
|
34.064919042000 8.994041751400 4.396371157000 1.280907745500 0.432917409890 0.280622621310
|
|
|
|
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
|
|
|
|
12.882820892000 5.301632281000 1.229987640400 0.488415170190
|
|
|
|
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
|
|
|
|
Ar:aug-cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
12 9 8 6 3
|
|
12 9 8 6 3
|
|
|
|
398.335712480000 131.061140170000 45.980817822000 16.701793814000 8.872272429400 3.997395026200 1.717619675000 1.091790441700 0.574442487700 0.272658103340 0.155531979890 0.088719890000
|
|
|
|
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
|
|
|
|
144.546867030000 17.682373251000 6.866434692400 4.231657335100 1.524592665300 0.895995960670 0.574553053060 0.300163040020 0.145739917840
|
|
|
|
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
|
|
|
|
50.752294684000 12.568963251000 8.078960423500 2.886955503900 1.667092013700 0.836618110510 0.362687311350 0.193037665480
|
|
|
|
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
|
|
|
|
15.586304207000 6.027176979600 2.341011374800 1.486538083800 0.703708855630 0.320578080760
|
|
|
|
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
|
|
|
|
4.693275251900 1.374054926300 0.670726482160
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 10 9 7 4 2
|
|
12 10 9 7 4 2
|
|
|
|
454.945368960000 143.621939540000 46.487619905000 13.704394361000 7.614589891400 4.083329483100 1.943322990600 1.076139063800 0.710723101700 0.333560134040 0.196684258320 0.115975180000
|
|
|
|
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
|
|
|
|
205.382107260000 96.617853308000 17.159044646000 8.996148529300 3.648907103600 2.029917102000 1.128479780300 0.674538870120 0.397491156790 0.193762969810
|
|
|
|
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
|
|
|
|
56.190604701000 19.414750893000 10.235531027000 5.254922760200 2.115196086300 1.307946952500 0.667778190680 0.300107908140 0.134872260000
|
|
|
|
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
|
|
|
|
18.300657914000 7.961573027300 3.554508376800 1.929374897400 1.120240556600 0.549789311860 0.243892265400
|
|
|
|
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
|
|
|
|
5.196767526300 1.851292115800 0.911446908950 0.508559175620
|
|
|
|
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
|
|
|
|
1.514355101400 0.734714237240
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 12 10 8 6 4 2
|
|
13 12 10 8 6 4 2
|
|
|
|
1632.400000000000 367.092000000000 141.245000000000 40.798600000000 15.830600000000 9.571350000000 4.017950000000 2.242480000000 1.447090000000 0.835157000000 0.426737000000 0.208720000000 0.102086000000
|
|
|
|
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
|
|
|
|
485.335000000000 137.597000000000 45.817000000000 21.954400000000 10.413800000000 5.136250000000 2.481490000000 1.576600000000 0.904538000000 0.602234000000 0.309913000000 0.159483000000
|
|
|
|
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
|
|
|
|
137.830000000000 46.193700000000 15.954400000000 7.435920000000 3.121150000000 1.885900000000 1.070910000000 0.539076000000 0.263779000000 0.129072000000
|
|
|
|
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
|
|
|
|
24.986400000000 11.135500000000 5.410050000000 3.168340000000 1.855510000000 0.975785000000 0.530262000000 0.240056000000
|
|
|
|
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
|
|
|
|
8.130670000000 3.492280000000 2.007610000000 1.219140000000 0.628039000000 0.378024000000
|
|
|
|
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
|
|
|
|
4.806430000000 2.060170000000 1.042710000000 0.553292000000
|
|
|
|
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
|
|
|
|
1.784910000000 1.103380000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
14 14 12 10 8 6 4 2
|
|
14 14 12 10 8 6 4 2
|
|
|
|
2692.680000000000 569.712000000000 110.230000000000 50.000000000000 21.973000000000 11.681300000000 5.453930000000 3.305280000000 2.298630000000 1.237910000000 0.642763000000 0.366584000000 0.178657000000 0.086646100000
|
|
|
|
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 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 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 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 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 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 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 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 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 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 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 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 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 1.000000000000
|
|
|
|
552.389000000000 155.597000000000 60.543000000000 27.999900000000 15.310600000000 7.627950000000 3.900000000000 2.650000000000 1.600000000000 1.100000000000 0.700000000000 0.390000000000 0.220000000000 0.140312000000
|
|
|
|
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 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 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 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 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 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 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 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 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 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 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 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 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 1.000000000000
|
|
|
|
166.714000000000 54.170900000000 22.695800000000 10.195300000000 5.179570000000 2.776430000000 1.829810000000 1.212640000000 0.827748000000 0.464964000000 0.209170000000 0.108652000000
|
|
|
|
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
|
|
|
|
48.436400000000 24.725600000000 10.956900000000 5.363230000000 2.896800000000 2.009390000000 1.160740000000 0.756422000000 0.460573000000 0.203782000000
|
|
|
|
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
|
|
|
|
16.468700000000 7.387670000000 3.908680000000 2.316230000000 1.385780000000 0.855882000000 0.608471000000 0.260828000000
|
|
|
|
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
|
|
|
|
7.654540000000 3.607270000000 2.203520000000 1.379200000000 0.749479000000 0.445638000000
|
|
|
|
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
|
|
|
|
4.832800000000 2.351130000000 1.286220000000 0.792785000000
|
|
|
|
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
|
|
|
|
2.035400000000 1.389930000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pwCVDZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
13 11 9 6
|
|
13 11 9 6
|
|
|
|
378.664348760000 70.670080873000 25.843103323000 10.785164286000 5.624977904100 2.547906422900 1.267159311000 0.566335776810 0.266054849670 1501.010000000000 161.349000000000 45.056100000000 0.119568273190
|
|
|
|
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
|
|
|
|
228.796907460000 12.956277791000 7.933712358800 3.333895294100 1.070500485700 0.666360365100 0.269127040430 388.858000000000 100.000000000000 30.000000000000 0.106549692650
|
|
|
|
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
|
|
|
|
34.064919042000 8.994041751400 4.396371157000 1.280907745500 0.432917409890 81.346800000000 17.503800000000 2.373050000000 0.280622621310
|
|
|
|
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
|
|
|
|
12.882820892000 5.301632281000 1.229987640400 24.609700000000 3.000000000000 0.488415170190
|
|
|
|
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
|
|
|
|
Ar:aug-cc-pwCVTZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
16 13 11 8 4
|
|
16 13 11 8 4
|
|
|
|
398.335712480000 131.061140170000 45.980817822000 16.701793814000 8.872272429400 3.997395026200 1.717619675000 1.091790441700 0.574442487700 0.272658103340 0.155531979890 807.788000000000 254.226000000000 65.367900000000 27.712100000000 0.088719890000
|
|
|
|
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
|
|
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 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 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 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 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 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 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 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 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 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 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 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 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 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 0.000000000000 1.000000000000
|
|
|
|
144.546867030000 17.682373251000 6.866434692400 4.231657335100 1.524592665300 0.895995960670 0.574553053060 0.300163040020 300.678000000000 91.598000000000 37.042300000000 11.018800000000 0.145739917840
|
|
|
|
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
|
|
|
|
50.752294684000 12.568963251000 8.078960423500 2.886955503900 1.667092013700 0.836618110510 0.362687311350 153.291000000000 20.769800000000 4.829450000000 0.193037665480
|
|
|
|
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
|
|
|
|
15.586304207000 6.027176979600 2.341011374800 1.486538083800 0.703708855630 32.855000000000 9.692330000000 0.320578080760
|
|
|
|
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
|
|
|
|
4.693275251900 1.374054926300 10.034200000000 0.670726482160
|
|
|
|
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
|
|
|
|
Ar:aug-cc-pwCVQZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
16 14 12 10 7 4
|
|
16 14 12 10 7 4
|
|
|
|
454.945368960000 143.621939540000 46.487619905000 13.704394361000 7.614589891400 4.083329483100 1.943322990600 1.076139063800 0.710723101700 0.333560134040 0.196684258320 2258.460000000000 261.088000000000 81.710700000000 25.240500000000 0.115975180000
|
|
|
|
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
|
|
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 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 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 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 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 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 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 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 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 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 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 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 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 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 0.000000000000 1.000000000000
|
|
|
|
205.382107260000 96.617853308000 17.159044646000 8.996148529300 3.648907103600 2.029917102000 1.128479780300 0.674538870120 0.397491156790 533.923000000000 55.198700000000 29.671600000000 5.729410000000 0.193762969810
|
|
|
|
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 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 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 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 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 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 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 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 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 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 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 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 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 1.000000000000
|
|
|
|
56.190604701000 19.414750893000 10.235531027000 5.254922760200 2.115196086300 1.307946952500 0.667778190680 0.300107908140 152.342000000000 33.029200000000 3.333950000000 0.134872260000
|
|
|
|
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
|
|
|
|
18.300657914000 7.961573027300 3.554508376800 1.929374897400 1.120240556600 0.549789311860 57.394100000000 12.070700000000 5.616360000000 0.243892265400
|
|
|
|
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
|
|
|
|
5.196767526300 1.851292115800 0.911446908950 30.131000000000 10.486400000000 3.006500000000 0.508559175620
|
|
|
|
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
|
|
|
|
1.514355101400 9.774020000000 4.424700000000 0.734714237240
|
|
|
|
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
|
|
|
|
Ar:aug-cc-pwCV5Z-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
17 16 14 11 9 6 4
|
|
17 16 14 11 9 6 4
|
|
|
|
1632.400000000000 367.092000000000 141.245000000000 40.798600000000 15.830600000000 9.571350000000 4.017950000000 2.242480000000 1.447090000000 0.835157000000 0.426737000000 0.208720000000 4500.000000000000 774.107000000000 75.911800000000 6.201390000000 0.102086000000
|
|
|
|
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 0.000000000000
|
|
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
|
|
0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
485.335000000000 137.597000000000 45.817000000000 21.954400000000 10.413800000000 5.136250000000 2.481490000000 1.576600000000 0.904538000000 0.602234000000 0.309913000000 1808.140000000000 258.420000000000 31.715700000000 7.313540000000 0.159483000000
|
|
|
|
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
|
|
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 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 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 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 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 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 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 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 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 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 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 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 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 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 0.000000000000 1.000000000000
|
|
|
|
137.830000000000 46.193700000000 15.954400000000 7.435920000000 3.121150000000 1.885900000000 1.070910000000 0.539076000000 0.263779000000 310.624000000000 79.792700000000 27.147600000000 4.817530000000 0.129072000000
|
|
|
|
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 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 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 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 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 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 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 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 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 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 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 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 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 1.000000000000
|
|
|
|
24.986400000000 11.135500000000 5.410050000000 3.168340000000 1.855510000000 0.975785000000 0.530262000000 99.070500000000 39.957000000000 15.124000000000 0.240056000000
|
|
|
|
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
|
|
|
|
8.130670000000 3.492280000000 2.007610000000 1.219140000000 0.628039000000 47.203400000000 24.494900000000 11.350700000000 0.378024000000
|
|
|
|
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
|
|
|
|
4.806430000000 2.060170000000 1.042710000000 35.084200000000 9.720920000000 0.553292000000
|
|
|
|
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
|
|
|
|
1.784910000000 10.211100000000 5.090000000000 1.103380000000
|
|
|
|
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
|
|
|
|
Ar:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 5 5 2
|
|
10 7 7 3
|
|
|
|
581.184000000000 165.101000000000 60.050200000000 15.267600000000 7.872860000000 4.812120000000 2.514810000000 1.431510000000 0.683774000000 0.286715000000
|
|
|
|
-1.016280000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.184880000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.287131000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
95.728100000000 23.712600000000 9.504890000000 3.879910000000 2.089750000000 1.125550000000 0.558344000000
|
|
|
|
-1.197980000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.124720000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.475059000000 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
|
|
|
|
82.539200000000 26.276000000000 9.407440000000 3.912590000000 1.627260000000 0.949905000000 0.347932000000
|
|
|
|
1.090880000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.118820000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.059955500000 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
|
|
|
|
6.020160000000 1.789480000000 0.790978000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
0.000000000000 0.558162000000
|
|
|
|
Ar:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 5 5 2
|
|
10 7 7 3
|
|
|
|
581.184000000000 165.101000000000 60.050200000000 15.267600000000 7.872860000000 4.812120000000 2.514810000000 1.431510000000 0.683774000000 0.286715000000
|
|
|
|
-1.016280000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.184880000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.287131000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
95.728100000000 23.712600000000 9.504890000000 3.879910000000 2.089750000000 1.125550000000 0.558344000000
|
|
|
|
-1.197980000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.124720000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.475059000000 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
|
|
|
|
82.539200000000 26.276000000000 9.407440000000 3.912590000000 1.627260000000 0.949905000000 0.347932000000
|
|
|
|
1.090880000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.118820000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.059955500000 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
|
|
|
|
6.020160000000 1.789480000000 0.790978000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
0.000000000000 0.558162000000
|
|
|
|
Ar:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 6 5 2
|
|
10 7 7 5 2
|
|
|
|
581.184000000000 165.101000000000 60.050200000000 15.267600000000 7.872860000000 4.812120000000 2.514810000000 1.431510000000 0.683774000000 0.286715000000
|
|
|
|
-1.016280000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.184880000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
95.728100000000 23.712600000000 9.504890000000 3.879910000000 2.089750000000 1.125550000000 0.558344000000
|
|
|
|
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
|
|
|
|
82.539200000000 26.276000000000 9.407440000000 3.912590000000 1.627260000000 0.949905000000 0.347932000000
|
|
|
|
1.090880000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.118820000000 0.000000000000 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
|
|
|
|
15.586304207000 6.027176979600 2.341011374800 1.486538083800 0.703708855630
|
|
|
|
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
|
|
|
|
4.693275251900 1.374054926300
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
11 8 7 5 2
|
|
11 8 7 5 2
|
|
|
|
581.184000000000 165.101000000000 60.050200000000 15.267600000000 7.872860000000 4.812120000000 2.514810000000 1.431510000000 0.683774000000 0.286715000000 0.131150000000
|
|
|
|
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
|
|
|
|
95.728100000000 23.712600000000 9.504890000000 3.879910000000 2.089750000000 1.125550000000 0.558344000000 0.276974000000
|
|
|
|
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
|
|
|
|
82.539200000000 26.276000000000 9.407440000000 3.912590000000 1.627260000000 0.949905000000 0.347932000000
|
|
|
|
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
|
|
|
|
15.586304207000 6.027176979600 2.341011374800 1.486538083800 0.703708855630
|
|
|
|
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
|
|
|
|
4.693275251900 1.374054926300
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:def2-QZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 10 9 6 3 1
|
|
12 10 9 6 3 1
|
|
|
|
1018.620000000000 237.325000000000 62.049000000000 31.264700000000 18.152500000000 9.997340000000 4.631250000000 2.570900000000 1.325970000000 0.904148000000 0.351171000000 0.231474000000
|
|
|
|
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
|
|
|
|
315.312000000000 113.173000000000 31.421100000000 23.620500000000 10.313600000000 4.975240000000 2.049480000000 1.376810000000 0.792861000000 0.398197000000
|
|
|
|
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
|
|
|
|
126.424000000000 40.602200000000 15.046600000000 7.972420000000 3.994950000000 1.709530000000 1.268000000000 0.565544000000 0.257863000000
|
|
|
|
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
|
|
|
|
18.300657914000 7.961573027300 3.554508376800 1.929374897400 1.120240556600 0.549789311860
|
|
|
|
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
|
|
|
|
5.196767526300 1.851292115800 0.911446908950
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.514355101400
|
|
|
|
1.000000000000
|
|
|
|
Ar:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 10 9 6 3 1
|
|
12 10 9 6 3 1
|
|
|
|
1018.620000000000 237.325000000000 62.049000000000 31.264700000000 18.152500000000 9.997340000000 4.631250000000 2.570900000000 1.325970000000 0.904148000000 0.351171000000 0.231474000000
|
|
|
|
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
|
|
|
|
315.312000000000 113.173000000000 31.421100000000 23.620500000000 10.313600000000 4.975240000000 2.049480000000 1.376810000000 0.792861000000 0.398197000000
|
|
|
|
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
|
|
|
|
126.424000000000 40.602200000000 15.046600000000 7.972420000000 3.994950000000 1.709530000000 1.268000000000 0.565544000000 0.257863000000
|
|
|
|
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
|
|
|
|
18.300657914000 7.961573027300 3.554508376800 1.929374897400 1.120240556600 0.549789311860
|
|
|
|
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
|
|
|
|
5.196767526300 1.851292115800 0.911446908950
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.514355101400
|
|
|
|
1.000000000000
|
|
|
|
Ar:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
9 6 6 3
|
|
11 8 8 4
|
|
|
|
581.184000000000 165.101000000000 60.050200000000 15.267600000000 7.872860000000 4.812120000000 2.514810000000 1.431510000000 0.683774000000 0.286715000000 0.042587500000
|
|
|
|
-1.016280000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.184880000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.287131000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
95.728100000000 23.712600000000 9.504890000000 3.879910000000 2.089750000000 1.125550000000 0.558344000000 0.240126000000
|
|
|
|
-1.197980000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.124720000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.475059000000 0.000000000000 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
|
|
|
|
82.539200000000 26.276000000000 9.407440000000 3.912590000000 1.627260000000 0.949905000000 0.347932000000 0.209825000000
|
|
|
|
1.090880000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.118820000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.059955500000 0.000000000000 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
|
|
|
|
6.020160000000 1.789480000000 0.790978000000 0.371580000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.558162000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ar:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 8 7 6 2
|
|
11 8 8 6 2
|
|
|
|
581.184000000000 165.101000000000 60.050200000000 15.267600000000 7.872860000000 4.812120000000 2.514810000000 1.431510000000 0.683774000000 0.286715000000 0.067539600000
|
|
|
|
-1.016280000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.184880000000 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
|
|
|
|
95.728100000000 23.712600000000 9.504890000000 3.879910000000 2.089750000000 1.125550000000 0.558344000000 0.120989000000
|
|
|
|
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
|
|
|
|
82.539200000000 26.276000000000 9.407440000000 3.912590000000 1.627260000000 0.949905000000 0.347932000000 0.188391000000
|
|
|
|
1.090880000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.118820000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
15.586304207000 6.027176979600 2.341011374800 1.486538083800 0.703708855630 0.284566000000
|
|
|
|
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
|
|
|
|
4.693275251900 1.374054926300
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
12 9 8 6 2
|
|
12 9 8 6 2
|
|
|
|
581.184000000000 165.101000000000 60.050200000000 15.267600000000 7.872860000000 4.812120000000 2.514810000000 1.431510000000 0.683774000000 0.286715000000 0.131150000000 0.067539600000
|
|
|
|
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
|
|
|
|
95.728100000000 23.712600000000 9.504890000000 3.879910000000 2.089750000000 1.125550000000 0.558344000000 0.276974000000 0.120989000000
|
|
|
|
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
|
|
|
|
82.539200000000 26.276000000000 9.407440000000 3.912590000000 1.627260000000 0.949905000000 0.347932000000 0.188391000000
|
|
|
|
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
|
|
|
|
15.586304207000 6.027176979600 2.341011374800 1.486538083800 0.703708855630 0.284566000000
|
|
|
|
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
|
|
|
|
4.693275251900 1.374054926300
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
13 11 10 7 3 1
|
|
13 11 10 7 3 1
|
|
|
|
1018.620000000000 237.325000000000 62.049000000000 31.264700000000 18.152500000000 9.997340000000 4.631250000000 2.570900000000 1.325970000000 0.904148000000 0.351171000000 0.231474000000 0.043803500000
|
|
|
|
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
|
|
|
|
315.312000000000 113.173000000000 31.421100000000 23.620500000000 10.313600000000 4.975240000000 2.049480000000 1.376810000000 0.792861000000 0.398197000000 0.182925000000
|
|
|
|
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
|
|
|
|
126.424000000000 40.602200000000 15.046600000000 7.972420000000 3.994950000000 1.709530000000 1.268000000000 0.565544000000 0.257863000000 0.179671000000
|
|
|
|
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
|
|
|
|
18.300657914000 7.961573027300 3.554508376800 1.929374897400 1.120240556600 0.549789311860 0.244713000000
|
|
|
|
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
|
|
|
|
5.196767526300 1.851292115800 0.911446908950
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.514355101400
|
|
|
|
1.000000000000
|
|
|
|
Ar:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
13 11 9 4 1
|
|
16 12 10 4 1
|
|
|
|
5263.680610900000 2131.102501600000 905.592848280000 403.338206260000 187.960849890000 91.459651184000 46.355029964000 24.402913726000 13.300363384000 7.478066250000 4.319952412000 2.552915148000 1.536125790000 0.936483224000 0.575464972000 0.354562256000
|
|
|
|
0.113952135600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.139790512000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.435427175400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.646778648900 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 0.599628283000 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
|
|
|
|
741.798661920000 271.171704700000 104.615521550000 42.462299714000 18.065408518000 8.020785812000 3.697453756000 1.759584772000 0.858974672000 0.427197518000 0.214880430000 0.108497040000
|
|
|
|
0.159951241600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.487907544700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.858115276700 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
|
|
|
|
238.969005970000 80.081468072000 33.078715464000 14.788950898000 6.788231646000 3.104028798000 1.452109636000 0.690698730000 0.331868182000 0.159998120000
|
|
|
|
0.204625805000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.978840272900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
10.407923700000 2.952040710000 1.088596850000 0.433346928000
|
|
|
|
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
|
|
|
|
1.259020846000
|
|
|
|
1.000000000000
|
|
|
|
Ar:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 4 3 1 1
|
|
14 5 5 2 1
|
|
|
|
9188.530915699999 3279.042827300000 1227.629791400000 481.182379200000 196.969769500000 83.960619200000 37.143540900000 16.989219000000 8.000309300000 3.860695900000 1.899643900000 0.948014900000 0.477179800000 0.240878100000
|
|
|
|
0.887714100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.823158500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
5.612732300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
11.215619000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
12.296296100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.355209000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.576904200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 7.103867700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 6.454837000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.995281000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.188937800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.210821200000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.552794000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.078821600000
|
|
|
|
14.100000000000 5.630000000000 2.220000000000 0.870000000000 0.340000000000
|
|
|
|
0.056308600000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.056300700000 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
|
|
|
|
32.700000000000 8.370000000000 2.660000000000 0.990000000000 0.390000000000
|
|
|
|
-0.026540400000 0.000000000000 0.000000000000
|
|
0.013484800000 0.000000000000 0.000000000000
|
|
-0.013645200000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.380000000000 0.540000000000
|
|
|
|
1.000000000000
|
|
1.000000000000
|
|
|
|
0.870000000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:aug-cc-pVDZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
5 5 4 3 1
|
|
5 5 4 3 1
|
|
|
|
10.660266000000 3.407643000000 1.089282000000 0.348198000000 0.106309000000
|
|
|
|
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
|
|
|
|
11.695475000000 3.616496000000 1.118299000000 0.345803000000 0.115412000000
|
|
|
|
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
|
|
|
|
24.297470000000 11.317775000000 1.499919000000 0.391857000000
|
|
|
|
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
|
|
|
|
7.569847000000 1.279391000000 0.506888000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.129544000000
|
|
|
|
1.000000000000
|
|
|
|
Ar: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
|
|
|
|
8.614465000000 1.892743000000 0.569837000000 0.130656000000
|
|
|
|
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
|
|
|
|
16.824368000000 6.300682000000 2.806949000000 0.535051000000 0.082595000000
|
|
|
|
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
|
|
|
|
31.255380000000 12.449987000000 2.356388000000 0.642884000000
|
|
|
|
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
|
|
|
|
8.189531000000 1.332336000000 0.602628000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.569363000000 0.747047000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar:aug-cc-pVQZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
5 5 4 3 2 1
|
|
5 5 4 3 2 1
|
|
|
|
18.979602000000 4.141189000000 2.166495000000 0.631763000000 0.256524000000
|
|
|
|
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
|
|
|
|
23.169127000000 9.986858000000 2.632467000000 1.276723000000 0.503281000000
|
|
|
|
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
|
|
|
|
32.078177000000 9.465724000000 2.813495000000 1.058513000000
|
|
|
|
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
|
|
|
|
7.912464000000 0.889188000000 0.399481000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.491626000000 0.680773000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.313584000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:aug-cc-pV5Z-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
5 5 5 3 3 2 1
|
|
5 5 5 3 3 2 1
|
|
|
|
35.887711000000 8.447534000000 1.172952000000 0.521494000000 0.223165000000
|
|
|
|
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
|
|
|
|
41.297683000000 14.371355000000 2.715546000000 0.980150000000 0.411788000000
|
|
|
|
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
|
|
|
|
42.207955000000 21.032106000000 6.239057000000 0.945354000000 0.404570000000
|
|
|
|
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
|
|
|
|
15.507191000000 6.182124000000 2.464577000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.321363000000 0.990383000000 0.470236000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.219622000000 0.966397000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.471142000000
|
|
|
|
1.000000000000
|
|
|
|
Ar: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
|
|
|
|
10.144699000000 1.988068000000 0.493428000000 0.111911000000
|
|
|
|
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
|
|
|
|
16.591218000000 2.205314000000 0.476514000000 0.095149000000
|
|
|
|
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
|
|
|
|
38.062469000000 13.408773000000 5.246785000000 0.643855000000
|
|
|
|
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
|
|
|
|
7.179923000000 1.260789000000 0.491718000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.083920000000
|
|
|
|
1.000000000000
|
|
|
|
Ar: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
|
|
|
|
2.376547000000 0.633793000000 0.283093000000 0.104972000000
|
|
|
|
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
|
|
|
|
9.462209000000 1.995064000000 0.498401000000 0.193050000000
|
|
|
|
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
|
|
|
|
52.816127000000 7.806900000000 1.351842000000 0.539184000000
|
|
|
|
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
|
|
|
|
7.258400000000 2.090043000000 0.596941000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.523329000000 0.710995000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ar: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
|
|
|
|
4.244909000000 1.164061000000 0.520296000000 0.223445000000
|
|
|
|
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
|
|
|
|
20.251049000000 2.214255000000 0.979180000000 0.437115000000
|
|
|
|
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
|
|
|
|
88.020822000000 8.038382000000 3.156326000000 1.070253000000
|
|
|
|
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
|
|
|
|
15.595340000000 2.033594000000 0.582576000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.984595000000 0.753445000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.256538000000
|
|
|
|
1.000000000000
|
|
|
|
Ar:LANL2DZ-ECP-10
|
|
LANL2DZ ECP
|
|
*
|
|
NCORE = 10 LMAX =2
|
|
d-ul
|
|
-10.000000000000 1 711.524217500000
|
|
-99.060666900000 2 144.670868900000
|
|
-35.271176700000 2 32.924699200000
|
|
-11.815194700000 2 9.910387700000
|
|
-1.045338200000 2 3.132892600000
|
|
s-ul
|
|
3.000000000000 0 152.855303300000
|
|
11.246562100000 1 82.142479200000
|
|
250.741281200000 2 83.715480000000
|
|
139.160654300000 2 23.855716100000
|
|
41.289798100000 2 4.312882300000
|
|
p-ul
|
|
5.000000000000 0 212.557374700000
|
|
5.278735800000 1 266.488471200000
|
|
631.713516600000 2 139.922247700000
|
|
305.164980900000 2 50.109765900000
|
|
106.480761500000 2 14.553727600000
|
|
17.021576500000 2 3.482862300000
|
|
*
|
|
|