mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
2788 lines
309 KiB
Plaintext
Executable File
2788 lines
309 KiB
Plaintext
Executable File
Cd:cc-pVDZ-PP
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Peterson's correlation consistent ECP basis set
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4
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0 1 2 3
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4 4 3 1
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8 7 6 1
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223.853000000000 23.094800000000 14.652200000000 6.570444000000 1.537830000000 0.690984000000 0.134913000000 0.047442000000
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0.000871000000 -0.000229000000 0.001077000000 0.000000000000
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-0.064307000000 0.015594000000 -0.071649000000 0.000000000000
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0.301316000000 -0.081047000000 0.288975000000 0.000000000000
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-0.760524000000 0.227251000000 -0.731546000000 0.000000000000
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0.894071000000 -0.362563000000 1.976899000000 0.000000000000
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0.427879000000 -0.250783000000 -1.351951000000 0.000000000000
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0.010188000000 0.613533000000 -1.118674000000 0.000000000000
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-0.002445000000 0.558260000000 1.302616000000 1.000000000000
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13.717500000000 8.463220000000 2.118200000000 0.989262000000 0.431781000000 0.139160000000 0.046149000000
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0.077616000000 -0.018011000000 -0.030730000000 0.000000000000
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-0.257943000000 0.063717000000 0.108744000000 0.000000000000
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0.535274000000 -0.158741000000 -0.278231000000 0.000000000000
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0.496362000000 -0.176280000000 -0.329390000000 0.000000000000
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0.123109000000 0.071006000000 0.354630000000 0.000000000000
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0.003210000000 0.577586000000 0.781458000000 0.000000000000
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0.000340000000 0.499491000000 0.085252000000 1.000000000000
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31.669700000000 12.221400000000 3.121990000000 1.389410000000 0.573203000000 0.211708000000
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0.003163000000 -0.004871000000 0.000000000000
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-0.011791000000 0.018582000000 0.000000000000
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0.241194000000 -0.476673000000 0.000000000000
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0.448998000000 -0.457604000000 0.000000000000
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0.380211000000 0.571462000000 0.000000000000
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0.144553000000 0.497380000000 1.000000000000
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1.539300000000
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1.000000000000
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Cd:cc-pVTZ-PP
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Peterson's correlation consistent ECP basis set
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5
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0 1 2 3 4
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5 5 4 2 1
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10 9 8 2 1
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257.497000000000 21.354600000000 13.480600000000 8.486510000000 5.325510000000 1.626860000000 0.740469000000 0.180933000000 0.085096000000 0.036384000000
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0.000768000000 -0.000231000000 0.000427000000 0.001439000000 0.000000000000
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-0.078194000000 0.022279000000 -0.024176000000 -0.171929000000 0.000000000000
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0.460928000000 -0.138205000000 0.219029000000 0.949911000000 0.000000000000
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-0.536210000000 0.177784000000 -0.198415000000 -1.517247000000 0.000000000000
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-0.400823000000 0.105695000000 -0.564767000000 0.105512000000 0.000000000000
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0.855362000000 -0.325954000000 1.821516000000 3.393983000000 0.000000000000
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0.489868000000 -0.299325000000 -0.809869000000 -4.047409000000 0.000000000000
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0.022029000000 0.282100000000 -1.909851000000 2.486971000000 0.000000000000
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-0.008360000000 0.602044000000 1.436088000000 -0.582469000000 0.000000000000
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0.001966000000 0.296635000000 0.277227000000 -0.680254000000 1.000000000000
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243.165000000000 13.958800000000 8.310010000000 2.202000000000 1.100720000000 0.535975000000 0.213654000000 0.085469000000 0.033823000000
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0.000113000000 -0.000037000000 -0.000061000000 -0.000086000000 0.000000000000
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0.069672000000 -0.016507000000 -0.033052000000 -0.071904000000 0.000000000000
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-0.253675000000 0.063662000000 0.125530000000 0.271227000000 0.000000000000
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0.482492000000 -0.146521000000 -0.305273000000 -0.903959000000 0.000000000000
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0.484550000000 -0.156187000000 -0.322369000000 -0.276021000000 0.000000000000
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0.179640000000 -0.027355000000 0.181908000000 1.494614000000 0.000000000000
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0.015229000000 0.322601000000 0.686379000000 -0.207014000000 0.000000000000
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-0.000188000000 0.556698000000 0.321686000000 -0.730404000000 0.000000000000
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0.000234000000 0.270064000000 0.007322000000 0.005147000000 1.000000000000
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86.066600000000 22.638600000000 12.138400000000 3.440810000000 1.717610000000 0.814849000000 0.366007000000 0.150282000000
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0.000443000000 0.000633000000 -0.000326000000 0.000000000000
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0.005006000000 0.007305000000 -0.014677000000 0.000000000000
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-0.016077000000 -0.023872000000 0.045990000000 0.000000000000
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0.177152000000 0.334044000000 -0.652558000000 0.000000000000
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0.366656000000 0.544885000000 -0.213073000000 0.000000000000
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0.377226000000 -0.174582000000 1.146811000000 0.000000000000
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0.233920000000 -0.604731000000 -0.215871000000 0.000000000000
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0.064583000000 -0.249279000000 -0.732226000000 1.000000000000
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2.908600000000 0.850800000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.801900000000
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1.000000000000
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Cd:cc-pVQZ-PP
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Peterson's correlation consistent ECP basis set
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6
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0 1 2 3 4 5
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6 6 5 3 2 1
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14 11 10 3 2 1
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8793.000000000000 1304.350000000000 286.930000000000 40.945800000000 25.434200000000 15.826400000000 7.091530000000 4.413550000000 1.977850000000 1.059590000000 0.542877000000 0.179001000000 0.077580000000 0.033632000000
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0.000018000000 -0.000006000000 0.000014000000 0.000022000000 -0.000025000000 0.000000000000
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0.000132000000 -0.000039000000 0.000118000000 0.000124000000 -0.000518000000 0.000000000000
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0.000505000000 -0.000162000000 0.000370000000 0.000735000000 0.000144000000 0.000000000000
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0.013502000000 -0.003500000000 0.012978000000 0.004908000000 -0.100410000000 0.000000000000
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-0.102291000000 0.027731000000 -0.088093000000 -0.067191000000 0.513763000000 0.000000000000
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0.314479000000 -0.090069000000 0.265330000000 0.275348000000 -1.242987000000 0.000000000000
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-0.563323000000 0.182116000000 -0.561054000000 -0.546983000000 3.411276000000 0.000000000000
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-0.276628000000 0.067790000000 -0.138242000000 -0.797107000000 -2.188373000000 0.000000000000
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0.588870000000 -0.205157000000 0.767349000000 3.333981000000 -6.197400000000 0.000000000000
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0.640964000000 -0.306456000000 1.372641000000 -1.132230000000 11.424999000000 0.000000000000
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0.186232000000 -0.147543000000 -1.600673000000 -2.676478000000 -7.572262000000 0.000000000000
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0.005878000000 0.347045000000 -1.088797000000 3.027626000000 2.044804000000 0.000000000000
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-0.001109000000 0.613640000000 1.011963000000 -0.975452000000 0.463467000000 0.000000000000
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0.000259000000 0.237710000000 0.295232000000 -0.527007000000 -0.895436000000 1.000000000000
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120.189500000000 27.953000000000 17.501200000000 7.821600000000 2.323150000000 1.231090000000 0.648623000000 0.325194000000 0.142524000000 0.063088000000 0.027680000000
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0.000288000000 -0.000046000000 -0.000130000000 -0.000321000000 -0.000364000000 0.000000000000
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-0.006050000000 0.000844000000 0.002544000000 0.006680000000 0.005248000000 0.000000000000
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0.045313000000 -0.009817000000 -0.021271000000 -0.046534000000 0.041729000000 0.000000000000
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-0.230962000000 0.058289000000 0.117469000000 0.251272000000 -0.406706000000 0.000000000000
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0.422923000000 -0.130177000000 -0.275644000000 -0.820701000000 2.445188000000 0.000000000000
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0.472002000000 -0.141574000000 -0.306262000000 -0.436583000000 -2.336214000000 0.000000000000
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0.230299000000 -0.085717000000 -0.032319000000 1.088399000000 -0.806691000000 0.000000000000
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0.041423000000 0.139865000000 0.501163000000 0.632220000000 1.978212000000 0.000000000000
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0.002444000000 0.421083000000 0.549048000000 -0.803993000000 -0.394495000000 0.000000000000
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0.000363000000 0.460334000000 0.114566000000 -0.300560000000 -0.595860000000 0.000000000000
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-0.000022000000 0.154578000000 0.005073000000 -0.001692000000 0.027698000000 1.000000000000
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105.330000000000 29.309000000000 9.532390000000 4.779610000000 2.661330000000 1.445740000000 0.768330000000 0.398539000000 0.199900000000 0.094268000000
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0.000297000000 -0.000458000000 -0.000441000000 0.000129000000 0.000000000000
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0.002598000000 -0.003573000000 -0.004914000000 0.012066000000 0.000000000000
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-0.022192000000 0.031905000000 0.046901000000 -0.128906000000 0.000000000000
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0.059266000000 -0.095577000000 -0.143223000000 0.578129000000 0.000000000000
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0.229293000000 -0.451770000000 -0.773417000000 0.908640000000 0.000000000000
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0.328028000000 -0.371208000000 0.224243000000 -1.936221000000 0.000000000000
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0.307819000000 0.210797000000 0.945624000000 0.284847000000 0.000000000000
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0.204785000000 0.484217000000 -0.034339000000 1.300594000000 0.000000000000
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0.085527000000 0.301997000000 -0.675187000000 -0.607729000000 0.000000000000
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0.014112000000 0.058915000000 -0.230463000000 -0.456442000000 1.000000000000
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4.766300000000 1.622400000000 0.552300000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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2.861600000000 1.037100000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.978300000000
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1.000000000000
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Cd:cc-pV5Z-PP
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Peterson's correlation consistent ECP basis set
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7
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0 1 2 3 4 5 6
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7 7 6 4 3 2 1
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16 13 11 4 3 2 1
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27436.599999999999 3908.410000000000 873.494000000000 240.966000000000 40.154700000000 24.933600000000 15.522900000000 7.572830000000 4.726890000000 2.063190000000 1.129820000000 0.587227000000 0.236326000000 0.119029000000 0.057593000000 0.027755000000
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0.000005000000 -0.000001000000 -0.000004000000 0.000005000000 0.000011000000 0.000037000000 0.000000000000
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0.000036000000 -0.000011000000 -0.000030000000 0.000044000000 0.000037000000 -0.000132000000 0.000000000000
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0.000170000000 -0.000050000000 -0.000141000000 0.000188000000 0.000538000000 0.002483000000 0.000000000000
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0.000502000000 -0.000163000000 -0.000417000000 0.000660000000 -0.000007000000 -0.006515000000 0.000000000000
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0.012702000000 -0.003258000000 -0.009401000000 0.010279000000 0.060318000000 0.387005000000 0.000000000000
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-0.103531000000 0.028086000000 0.076912000000 -0.094906000000 -0.339999000000 -1.821149000000 0.000000000000
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0.336420000000 -0.096748000000 -0.262542000000 0.345945000000 0.928155000000 4.101379000000 0.000000000000
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-0.485199000000 0.157135000000 0.435987000000 -0.508972000000 -1.859173000000 -10.842012000000 0.000000000000
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-0.378388000000 0.102499000000 0.321028000000 -0.910116000000 -0.280174000000 12.740923000000 0.000000000000
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0.522454000000 -0.186541000000 -0.812286000000 3.154336000000 8.250640000000 -5.154199000000 0.000000000000
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0.663771000000 -0.293146000000 -1.174382000000 -0.441090000000 -12.049977000000 -3.464471000000 0.000000000000
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0.228200000000 -0.188175000000 1.005644000000 -3.356724000000 6.294247000000 8.925932000000 0.000000000000
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0.011400000000 0.146135000000 1.444285000000 2.184925000000 1.074005000000 -10.656216000000 0.000000000000
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-0.001405000000 0.469664000000 -0.473779000000 0.865393000000 -3.668323000000 9.009911000000 0.000000000000
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0.000430000000 0.468842000000 -0.611523000000 -1.076322000000 1.738191000000 -3.274806000000 0.000000000000
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-0.000088000000 0.119118000000 -0.192304000000 -0.248185000000 0.164417000000 0.101090000000 1.000000000000
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323.268000000000 63.589100000000 28.203500000000 17.593600000000 8.202480000000 5.110790000000 2.535930000000 1.358390000000 0.705523000000 0.338369000000 0.151380000000 0.066368000000 0.028662000000
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0.000066000000 -0.000018000000 -0.000037000000 0.000075000000 0.000104000000 0.000459000000 0.000000000000
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0.000679000000 -0.000149000000 -0.000250000000 0.000398000000 0.000730000000 -0.013778000000 0.000000000000
|
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-0.008423000000 0.001874000000 0.003364000000 -0.005782000000 -0.010152000000 0.121056000000 0.000000000000
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0.050317000000 -0.012318000000 -0.023244000000 0.043364000000 0.071517000000 -0.391845000000 0.000000000000
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-0.202814000000 0.054442000000 0.102112000000 -0.192323000000 -0.338023000000 1.775815000000 0.000000000000
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-0.053269000000 0.009353000000 0.030876000000 -0.115271000000 -0.202343000000 -2.144556000000 0.000000000000
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0.365455000000 -0.106927000000 -0.237024000000 0.746669000000 2.207387000000 -1.881722000000 0.000000000000
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|
0.493828000000 -0.153295000000 -0.333943000000 0.629521000000 -1.307625000000 5.520653000000 0.000000000000
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0.277725000000 -0.095233000000 -0.065716000000 -1.048970000000 -1.751732000000 -4.805909000000 0.000000000000
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0.052075000000 0.113987000000 0.468638000000 -0.758152000000 2.271726000000 1.452218000000 0.000000000000
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0.001668000000 0.405112000000 0.564673000000 0.790317000000 -0.368067000000 0.949453000000 0.000000000000
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0.000859000000 0.478754000000 0.138864000000 0.339004000000 -0.650447000000 -1.087129000000 0.000000000000
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-0.000142000000 0.171903000000 0.004000000000 0.002335000000 0.017125000000 0.080462000000 1.000000000000
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218.483000000000 66.085600000000 23.476700000000 10.791900000000 3.986840000000 2.275800000000 1.253810000000 0.674759000000 0.354857000000 0.180970000000 0.087076000000
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|
0.000065000000 -0.000097000000 0.000224000000 -0.000550000000 -0.000259000000 0.000000000000
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0.000529000000 -0.000761000000 0.000189000000 0.001198000000 -0.001931000000 0.000000000000
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|
0.003554000000 -0.005126000000 0.010338000000 -0.024017000000 -0.016605000000 0.000000000000
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|
-0.017951000000 0.026622000000 -0.048598000000 0.110043000000 0.124737000000 0.000000000000
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|
0.102419000000 -0.183169000000 0.339649000000 -0.970191000000 -2.261379000000 0.000000000000
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0.256007000000 -0.477763000000 0.693794000000 -0.213499000000 3.160181000000 0.000000000000
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0.324011000000 -0.255758000000 -0.594822000000 2.013507000000 -0.631720000000 0.000000000000
|
|
0.283886000000 0.302649000000 -0.753848000000 -1.055635000000 -2.137148000000 0.000000000000
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0.177713000000 0.465780000000 0.193439000000 -0.848448000000 2.227034000000 0.000000000000
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|
0.069063000000 0.250316000000 0.636065000000 0.687890000000 -0.392113000000 0.000000000000
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0.010260000000 0.043393000000 0.170770000000 0.349268000000 -0.589542000000 1.000000000000
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7.749800000000 2.956900000000 1.128200000000 0.430500000000
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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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3.797100000000 1.632200000000 0.701600000000
|
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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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|
|
3.182200000000 1.219700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
2.549800000000
|
|
|
|
1.000000000000
|
|
|
|
Cd:aug-cc-pVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 5 4 2
|
|
9 8 7 2
|
|
|
|
223.853000000000 23.094800000000 14.652200000000 6.570444000000 1.537830000000 0.690984000000 0.134913000000 0.047442000000 0.016700000000
|
|
|
|
0.000871000000 -0.000229000000 0.001077000000 0.000000000000 0.000000000000
|
|
-0.064307000000 0.015594000000 -0.071649000000 0.000000000000 0.000000000000
|
|
0.301316000000 -0.081047000000 0.288975000000 0.000000000000 0.000000000000
|
|
-0.760524000000 0.227251000000 -0.731546000000 0.000000000000 0.000000000000
|
|
0.894071000000 -0.362563000000 1.976899000000 0.000000000000 0.000000000000
|
|
0.427879000000 -0.250783000000 -1.351951000000 0.000000000000 0.000000000000
|
|
0.010188000000 0.613533000000 -1.118674000000 0.000000000000 0.000000000000
|
|
-0.002445000000 0.558260000000 1.302616000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.717500000000 8.463220000000 2.118200000000 0.989262000000 0.431781000000 0.139160000000 0.046149000000 0.015300000000
|
|
|
|
0.077616000000 -0.018011000000 -0.030730000000 0.000000000000 0.000000000000
|
|
-0.257943000000 0.063717000000 0.108744000000 0.000000000000 0.000000000000
|
|
0.535274000000 -0.158741000000 -0.278231000000 0.000000000000 0.000000000000
|
|
0.496362000000 -0.176280000000 -0.329390000000 0.000000000000 0.000000000000
|
|
0.123109000000 0.071006000000 0.354630000000 0.000000000000 0.000000000000
|
|
0.003210000000 0.577586000000 0.781458000000 0.000000000000 0.000000000000
|
|
0.000340000000 0.499491000000 0.085252000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
31.669700000000 12.221400000000 3.121990000000 1.389410000000 0.573203000000 0.211708000000 0.078200000000
|
|
|
|
0.003163000000 -0.004871000000 0.000000000000 0.000000000000
|
|
-0.011791000000 0.018582000000 0.000000000000 0.000000000000
|
|
0.241194000000 -0.476673000000 0.000000000000 0.000000000000
|
|
0.448998000000 -0.457604000000 0.000000000000 0.000000000000
|
|
0.380211000000 0.571462000000 0.000000000000 0.000000000000
|
|
0.144553000000 0.497380000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.539300000000 0.517700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:aug-cc-pVTZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 6 5 3 2
|
|
11 10 9 3 2
|
|
|
|
257.497000000000 21.354600000000 13.480600000000 8.486510000000 5.325510000000 1.626860000000 0.740469000000 0.180933000000 0.085096000000 0.036384000000 0.015600000000
|
|
|
|
0.000768000000 -0.000231000000 0.000427000000 0.001439000000 0.000000000000 0.000000000000
|
|
-0.078194000000 0.022279000000 -0.024176000000 -0.171929000000 0.000000000000 0.000000000000
|
|
0.460928000000 -0.138205000000 0.219029000000 0.949911000000 0.000000000000 0.000000000000
|
|
-0.536210000000 0.177784000000 -0.198415000000 -1.517247000000 0.000000000000 0.000000000000
|
|
-0.400823000000 0.105695000000 -0.564767000000 0.105512000000 0.000000000000 0.000000000000
|
|
0.855362000000 -0.325954000000 1.821516000000 3.393983000000 0.000000000000 0.000000000000
|
|
0.489868000000 -0.299325000000 -0.809869000000 -4.047409000000 0.000000000000 0.000000000000
|
|
0.022029000000 0.282100000000 -1.909851000000 2.486971000000 0.000000000000 0.000000000000
|
|
-0.008360000000 0.602044000000 1.436088000000 -0.582469000000 0.000000000000 0.000000000000
|
|
0.001966000000 0.296635000000 0.277227000000 -0.680254000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
243.165000000000 13.958800000000 8.310010000000 2.202000000000 1.100720000000 0.535975000000 0.213654000000 0.085469000000 0.033823000000 0.013400000000
|
|
|
|
0.000113000000 -0.000037000000 -0.000061000000 -0.000086000000 0.000000000000 0.000000000000
|
|
0.069672000000 -0.016507000000 -0.033052000000 -0.071904000000 0.000000000000 0.000000000000
|
|
-0.253675000000 0.063662000000 0.125530000000 0.271227000000 0.000000000000 0.000000000000
|
|
0.482492000000 -0.146521000000 -0.305273000000 -0.903959000000 0.000000000000 0.000000000000
|
|
0.484550000000 -0.156187000000 -0.322369000000 -0.276021000000 0.000000000000 0.000000000000
|
|
0.179640000000 -0.027355000000 0.181908000000 1.494614000000 0.000000000000 0.000000000000
|
|
0.015229000000 0.322601000000 0.686379000000 -0.207014000000 0.000000000000 0.000000000000
|
|
-0.000188000000 0.556698000000 0.321686000000 -0.730404000000 0.000000000000 0.000000000000
|
|
0.000234000000 0.270064000000 0.007322000000 0.005147000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
86.066600000000 22.638600000000 12.138400000000 3.440810000000 1.717610000000 0.814849000000 0.366007000000 0.150282000000 0.061700000000
|
|
|
|
0.000443000000 0.000633000000 -0.000326000000 0.000000000000 0.000000000000
|
|
0.005006000000 0.007305000000 -0.014677000000 0.000000000000 0.000000000000
|
|
-0.016077000000 -0.023872000000 0.045990000000 0.000000000000 0.000000000000
|
|
0.177152000000 0.334044000000 -0.652558000000 0.000000000000 0.000000000000
|
|
0.366656000000 0.544885000000 -0.213073000000 0.000000000000 0.000000000000
|
|
0.377226000000 -0.174582000000 1.146811000000 0.000000000000 0.000000000000
|
|
0.233920000000 -0.604731000000 -0.215871000000 0.000000000000 0.000000000000
|
|
0.064583000000 -0.249279000000 -0.732226000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.908600000000 0.850800000000 0.338900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.801900000000 0.834400000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:aug-cc-pVQZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 7 6 4 3 2
|
|
15 12 11 4 3 2
|
|
|
|
8793.000000000000 1304.350000000000 286.930000000000 40.945800000000 25.434200000000 15.826400000000 7.091530000000 4.413550000000 1.977850000000 1.059590000000 0.542877000000 0.179001000000 0.077580000000 0.033632000000 0.014600000000
|
|
|
|
0.000018000000 -0.000006000000 0.000014000000 0.000022000000 -0.000025000000 0.000000000000 0.000000000000
|
|
0.000132000000 -0.000039000000 0.000118000000 0.000124000000 -0.000518000000 0.000000000000 0.000000000000
|
|
0.000505000000 -0.000162000000 0.000370000000 0.000735000000 0.000144000000 0.000000000000 0.000000000000
|
|
0.013502000000 -0.003500000000 0.012978000000 0.004908000000 -0.100410000000 0.000000000000 0.000000000000
|
|
-0.102291000000 0.027731000000 -0.088093000000 -0.067191000000 0.513763000000 0.000000000000 0.000000000000
|
|
0.314479000000 -0.090069000000 0.265330000000 0.275348000000 -1.242987000000 0.000000000000 0.000000000000
|
|
-0.563323000000 0.182116000000 -0.561054000000 -0.546983000000 3.411276000000 0.000000000000 0.000000000000
|
|
-0.276628000000 0.067790000000 -0.138242000000 -0.797107000000 -2.188373000000 0.000000000000 0.000000000000
|
|
0.588870000000 -0.205157000000 0.767349000000 3.333981000000 -6.197400000000 0.000000000000 0.000000000000
|
|
0.640964000000 -0.306456000000 1.372641000000 -1.132230000000 11.424999000000 0.000000000000 0.000000000000
|
|
0.186232000000 -0.147543000000 -1.600673000000 -2.676478000000 -7.572262000000 0.000000000000 0.000000000000
|
|
0.005878000000 0.347045000000 -1.088797000000 3.027626000000 2.044804000000 0.000000000000 0.000000000000
|
|
-0.001109000000 0.613640000000 1.011963000000 -0.975452000000 0.463467000000 0.000000000000 0.000000000000
|
|
0.000259000000 0.237710000000 0.295232000000 -0.527007000000 -0.895436000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
120.189500000000 27.953000000000 17.501200000000 7.821600000000 2.323150000000 1.231090000000 0.648623000000 0.325194000000 0.142524000000 0.063088000000 0.027680000000 0.012100000000
|
|
|
|
0.000288000000 -0.000046000000 -0.000130000000 -0.000321000000 -0.000364000000 0.000000000000 0.000000000000
|
|
-0.006050000000 0.000844000000 0.002544000000 0.006680000000 0.005248000000 0.000000000000 0.000000000000
|
|
0.045313000000 -0.009817000000 -0.021271000000 -0.046534000000 0.041729000000 0.000000000000 0.000000000000
|
|
-0.230962000000 0.058289000000 0.117469000000 0.251272000000 -0.406706000000 0.000000000000 0.000000000000
|
|
0.422923000000 -0.130177000000 -0.275644000000 -0.820701000000 2.445188000000 0.000000000000 0.000000000000
|
|
0.472002000000 -0.141574000000 -0.306262000000 -0.436583000000 -2.336214000000 0.000000000000 0.000000000000
|
|
0.230299000000 -0.085717000000 -0.032319000000 1.088399000000 -0.806691000000 0.000000000000 0.000000000000
|
|
0.041423000000 0.139865000000 0.501163000000 0.632220000000 1.978212000000 0.000000000000 0.000000000000
|
|
0.002444000000 0.421083000000 0.549048000000 -0.803993000000 -0.394495000000 0.000000000000 0.000000000000
|
|
0.000363000000 0.460334000000 0.114566000000 -0.300560000000 -0.595860000000 0.000000000000 0.000000000000
|
|
-0.000022000000 0.154578000000 0.005073000000 -0.001692000000 0.027698000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
105.330000000000 29.309000000000 9.532390000000 4.779610000000 2.661330000000 1.445740000000 0.768330000000 0.398539000000 0.199900000000 0.094268000000 0.044500000000
|
|
|
|
0.000297000000 -0.000458000000 -0.000441000000 0.000129000000 0.000000000000 0.000000000000
|
|
0.002598000000 -0.003573000000 -0.004914000000 0.012066000000 0.000000000000 0.000000000000
|
|
-0.022192000000 0.031905000000 0.046901000000 -0.128906000000 0.000000000000 0.000000000000
|
|
0.059266000000 -0.095577000000 -0.143223000000 0.578129000000 0.000000000000 0.000000000000
|
|
0.229293000000 -0.451770000000 -0.773417000000 0.908640000000 0.000000000000 0.000000000000
|
|
0.328028000000 -0.371208000000 0.224243000000 -1.936221000000 0.000000000000 0.000000000000
|
|
0.307819000000 0.210797000000 0.945624000000 0.284847000000 0.000000000000 0.000000000000
|
|
0.204785000000 0.484217000000 -0.034339000000 1.300594000000 0.000000000000 0.000000000000
|
|
0.085527000000 0.301997000000 -0.675187000000 -0.607729000000 0.000000000000 0.000000000000
|
|
0.014112000000 0.058915000000 -0.230463000000 -0.456442000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.766300000000 1.622400000000 0.552300000000 0.207200000000
|
|
|
|
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
|
|
|
|
2.861600000000 1.037100000000 0.469400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.978300000000 0.957100000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:aug-cc-pV5Z-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 8 7 5 4 3 2
|
|
17 14 12 5 4 3 2
|
|
|
|
27436.599999999999 3908.410000000000 873.494000000000 240.966000000000 40.154700000000 24.933600000000 15.522900000000 7.572830000000 4.726890000000 2.063190000000 1.129820000000 0.587227000000 0.236326000000 0.119029000000 0.057593000000 0.027755000000 0.013400000000
|
|
|
|
0.000005000000 -0.000001000000 -0.000004000000 0.000005000000 0.000011000000 0.000037000000 0.000000000000 0.000000000000
|
|
0.000036000000 -0.000011000000 -0.000030000000 0.000044000000 0.000037000000 -0.000132000000 0.000000000000 0.000000000000
|
|
0.000170000000 -0.000050000000 -0.000141000000 0.000188000000 0.000538000000 0.002483000000 0.000000000000 0.000000000000
|
|
0.000502000000 -0.000163000000 -0.000417000000 0.000660000000 -0.000007000000 -0.006515000000 0.000000000000 0.000000000000
|
|
0.012702000000 -0.003258000000 -0.009401000000 0.010279000000 0.060318000000 0.387005000000 0.000000000000 0.000000000000
|
|
-0.103531000000 0.028086000000 0.076912000000 -0.094906000000 -0.339999000000 -1.821149000000 0.000000000000 0.000000000000
|
|
0.336420000000 -0.096748000000 -0.262542000000 0.345945000000 0.928155000000 4.101379000000 0.000000000000 0.000000000000
|
|
-0.485199000000 0.157135000000 0.435987000000 -0.508972000000 -1.859173000000 -10.842012000000 0.000000000000 0.000000000000
|
|
-0.378388000000 0.102499000000 0.321028000000 -0.910116000000 -0.280174000000 12.740923000000 0.000000000000 0.000000000000
|
|
0.522454000000 -0.186541000000 -0.812286000000 3.154336000000 8.250640000000 -5.154199000000 0.000000000000 0.000000000000
|
|
0.663771000000 -0.293146000000 -1.174382000000 -0.441090000000 -12.049977000000 -3.464471000000 0.000000000000 0.000000000000
|
|
0.228200000000 -0.188175000000 1.005644000000 -3.356724000000 6.294247000000 8.925932000000 0.000000000000 0.000000000000
|
|
0.011400000000 0.146135000000 1.444285000000 2.184925000000 1.074005000000 -10.656216000000 0.000000000000 0.000000000000
|
|
-0.001405000000 0.469664000000 -0.473779000000 0.865393000000 -3.668323000000 9.009911000000 0.000000000000 0.000000000000
|
|
0.000430000000 0.468842000000 -0.611523000000 -1.076322000000 1.738191000000 -3.274806000000 0.000000000000 0.000000000000
|
|
-0.000088000000 0.119118000000 -0.192304000000 -0.248185000000 0.164417000000 0.101090000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
323.268000000000 63.589100000000 28.203500000000 17.593600000000 8.202480000000 5.110790000000 2.535930000000 1.358390000000 0.705523000000 0.338369000000 0.151380000000 0.066368000000 0.028662000000 0.012400000000
|
|
|
|
0.000066000000 -0.000018000000 -0.000037000000 0.000075000000 0.000104000000 0.000459000000 0.000000000000 0.000000000000
|
|
0.000679000000 -0.000149000000 -0.000250000000 0.000398000000 0.000730000000 -0.013778000000 0.000000000000 0.000000000000
|
|
-0.008423000000 0.001874000000 0.003364000000 -0.005782000000 -0.010152000000 0.121056000000 0.000000000000 0.000000000000
|
|
0.050317000000 -0.012318000000 -0.023244000000 0.043364000000 0.071517000000 -0.391845000000 0.000000000000 0.000000000000
|
|
-0.202814000000 0.054442000000 0.102112000000 -0.192323000000 -0.338023000000 1.775815000000 0.000000000000 0.000000000000
|
|
-0.053269000000 0.009353000000 0.030876000000 -0.115271000000 -0.202343000000 -2.144556000000 0.000000000000 0.000000000000
|
|
0.365455000000 -0.106927000000 -0.237024000000 0.746669000000 2.207387000000 -1.881722000000 0.000000000000 0.000000000000
|
|
0.493828000000 -0.153295000000 -0.333943000000 0.629521000000 -1.307625000000 5.520653000000 0.000000000000 0.000000000000
|
|
0.277725000000 -0.095233000000 -0.065716000000 -1.048970000000 -1.751732000000 -4.805909000000 0.000000000000 0.000000000000
|
|
0.052075000000 0.113987000000 0.468638000000 -0.758152000000 2.271726000000 1.452218000000 0.000000000000 0.000000000000
|
|
0.001668000000 0.405112000000 0.564673000000 0.790317000000 -0.368067000000 0.949453000000 0.000000000000 0.000000000000
|
|
0.000859000000 0.478754000000 0.138864000000 0.339004000000 -0.650447000000 -1.087129000000 0.000000000000 0.000000000000
|
|
-0.000142000000 0.171903000000 0.004000000000 0.002335000000 0.017125000000 0.080462000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
218.483000000000 66.085600000000 23.476700000000 10.791900000000 3.986840000000 2.275800000000 1.253810000000 0.674759000000 0.354857000000 0.180970000000 0.087076000000 0.041900000000
|
|
|
|
0.000065000000 -0.000097000000 0.000224000000 -0.000550000000 -0.000259000000 0.000000000000 0.000000000000
|
|
0.000529000000 -0.000761000000 0.000189000000 0.001198000000 -0.001931000000 0.000000000000 0.000000000000
|
|
0.003554000000 -0.005126000000 0.010338000000 -0.024017000000 -0.016605000000 0.000000000000 0.000000000000
|
|
-0.017951000000 0.026622000000 -0.048598000000 0.110043000000 0.124737000000 0.000000000000 0.000000000000
|
|
0.102419000000 -0.183169000000 0.339649000000 -0.970191000000 -2.261379000000 0.000000000000 0.000000000000
|
|
0.256007000000 -0.477763000000 0.693794000000 -0.213499000000 3.160181000000 0.000000000000 0.000000000000
|
|
0.324011000000 -0.255758000000 -0.594822000000 2.013507000000 -0.631720000000 0.000000000000 0.000000000000
|
|
0.283886000000 0.302649000000 -0.753848000000 -1.055635000000 -2.137148000000 0.000000000000 0.000000000000
|
|
0.177713000000 0.465780000000 0.193439000000 -0.848448000000 2.227034000000 0.000000000000 0.000000000000
|
|
0.069063000000 0.250316000000 0.636065000000 0.687890000000 -0.392113000000 0.000000000000 0.000000000000
|
|
0.010260000000 0.043393000000 0.170770000000 0.349268000000 -0.589542000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.749800000000 2.956900000000 1.128200000000 0.430500000000 0.166900000000
|
|
|
|
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
|
|
|
|
3.797100000000 1.632200000000 0.701600000000 0.295700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.182200000000 1.219700000000 0.544700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.549800000000 1.400300000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:aug-cc-pwCVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 5 3
|
|
10 9 8 3
|
|
|
|
223.853000000000 23.094800000000 14.652200000000 6.570444000000 2.673800000000 1.537830000000 0.690984000000 0.134913000000 0.047442000000 0.016700000000
|
|
|
|
0.000000000000 0.000871000000 -0.000229000000 0.001077000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.064307000000 0.015594000000 -0.071649000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.301316000000 -0.081047000000 0.288975000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.760524000000 0.227251000000 -0.731546000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.894071000000 -0.362563000000 1.976899000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.427879000000 -0.250783000000 -1.351951000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.010188000000 0.613533000000 -1.118674000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002445000000 0.558260000000 1.302616000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.717500000000 8.463220000000 2.715700000000 2.118200000000 0.989262000000 0.431781000000 0.139160000000 0.046149000000 0.015300000000
|
|
|
|
0.000000000000 0.077616000000 -0.030730000000 -0.018011000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.257943000000 0.108744000000 0.063717000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.535274000000 -0.278231000000 -0.158741000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.496362000000 -0.329390000000 -0.176280000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.123109000000 0.354630000000 0.071006000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.003210000000 0.781458000000 0.577586000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000340000000 0.085252000000 0.499491000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
31.669700000000 12.221400000000 3.312500000000 3.121990000000 1.389410000000 0.573203000000 0.211708000000 0.078200000000
|
|
|
|
0.000000000000 0.003163000000 -0.004871000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.011791000000 0.018582000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.241194000000 -0.476673000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.448998000000 -0.457604000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.380211000000 0.571462000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.144553000000 0.497380000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.576500000000 1.539300000000 0.517700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cd:aug-cc-pwCVTZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 8 7 4 3
|
|
13 12 11 4 3
|
|
|
|
257.497000000000 21.354600000000 13.480600000000 8.486510000000 5.325510000000 2.384700000000 1.626860000000 1.497900000000 0.740469000000 0.180933000000 0.085096000000 0.036384000000 0.015600000000
|
|
|
|
0.000000000000 0.000000000000 0.000768000000 -0.000231000000 0.000427000000 0.001439000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.078194000000 0.022279000000 -0.024176000000 -0.171929000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.460928000000 -0.138205000000 0.219029000000 0.949911000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.536210000000 0.177784000000 -0.198415000000 -1.517247000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.400823000000 0.105695000000 -0.564767000000 0.105512000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.855362000000 -0.325954000000 1.821516000000 3.393983000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.489868000000 -0.299325000000 -0.809869000000 -4.047409000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.022029000000 0.282100000000 -1.909851000000 2.486971000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.008360000000 0.602044000000 1.436088000000 -0.582469000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001966000000 0.296635000000 0.277227000000 -0.680254000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
243.165000000000 13.958800000000 8.310010000000 3.894600000000 2.202000000000 1.311000000000 1.100720000000 0.535975000000 0.213654000000 0.085469000000 0.033823000000 0.013400000000
|
|
|
|
0.000000000000 0.000000000000 0.000113000000 -0.000061000000 -0.000086000000 -0.000037000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.069672000000 -0.033052000000 -0.071904000000 -0.016507000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.253675000000 0.125530000000 0.271227000000 0.063662000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.482492000000 -0.305273000000 -0.903959000000 -0.146521000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.484550000000 -0.322369000000 -0.276021000000 -0.156187000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.179640000000 0.181908000000 1.494614000000 -0.027355000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.015229000000 0.686379000000 -0.207014000000 0.322601000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000188000000 0.321686000000 -0.730404000000 0.556698000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000234000000 0.007322000000 0.005147000000 0.270064000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
86.066600000000 22.638600000000 12.138400000000 5.034400000000 3.440810000000 1.804100000000 1.717610000000 0.814849000000 0.366007000000 0.150282000000 0.061700000000
|
|
|
|
0.000000000000 0.000000000000 0.000443000000 0.000633000000 -0.000326000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.005006000000 0.007305000000 -0.014677000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.016077000000 -0.023872000000 0.045990000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.177152000000 0.334044000000 -0.652558000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.366656000000 0.544885000000 -0.213073000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.377226000000 -0.174582000000 1.146811000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.233920000000 -0.604731000000 -0.215871000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.064583000000 -0.249279000000 -0.732226000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.530600000000 2.136100000000 0.850800000000 0.338900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.891400000000 1.801900000000 0.834400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cd:aug-cc-pwCVQZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 9 8 5 4 3
|
|
17 14 13 5 4 3
|
|
|
|
8793.000000000000 1304.350000000000 286.930000000000 40.945800000000 25.434200000000 15.826400000000 7.091530000000 4.413550000000 2.882300000000 1.977850000000 1.803300000000 1.059590000000 0.542877000000 0.179001000000 0.077580000000 0.033632000000 0.014600000000
|
|
|
|
0.000000000000 0.000000000000 0.000018000000 -0.000025000000 0.000014000000 -0.000006000000 0.000022000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000132000000 -0.000518000000 0.000118000000 -0.000039000000 0.000124000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000505000000 0.000144000000 0.000370000000 -0.000162000000 0.000735000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.013502000000 -0.100410000000 0.012978000000 -0.003500000000 0.004908000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.102291000000 0.513763000000 -0.088093000000 0.027731000000 -0.067191000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.314479000000 -1.242987000000 0.265330000000 -0.090069000000 0.275348000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.563323000000 3.411276000000 -0.561054000000 0.182116000000 -0.546983000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.276628000000 -2.188373000000 -0.138242000000 0.067790000000 -0.797107000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.588870000000 -6.197400000000 0.767349000000 -0.205157000000 3.333981000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.640964000000 11.424999000000 1.372641000000 -0.306456000000 -1.132230000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.186232000000 -7.572262000000 -1.600673000000 -0.147543000000 -2.676478000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.005878000000 2.044804000000 -1.088797000000 0.347045000000 3.027626000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.001109000000 0.463467000000 1.011963000000 0.613640000000 -0.975452000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000259000000 -0.895436000000 0.295232000000 0.237710000000 -0.527007000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
120.189500000000 27.953000000000 17.501200000000 7.821600000000 3.616100000000 2.323150000000 2.079100000000 1.231090000000 0.648623000000 0.325194000000 0.142524000000 0.063088000000 0.027680000000 0.012100000000
|
|
|
|
0.000000000000 0.000000000000 0.000288000000 -0.000130000000 -0.000321000000 -0.000364000000 -0.000046000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.006050000000 0.002544000000 0.006680000000 0.005248000000 0.000844000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.045313000000 -0.021271000000 -0.046534000000 0.041729000000 -0.009817000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.230962000000 0.117469000000 0.251272000000 -0.406706000000 0.058289000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.422923000000 -0.275644000000 -0.820701000000 2.445188000000 -0.130177000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.472002000000 -0.306262000000 -0.436583000000 -2.336214000000 -0.141574000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.230299000000 -0.032319000000 1.088399000000 -0.806691000000 -0.085717000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.041423000000 0.501163000000 0.632220000000 1.978212000000 0.139865000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002444000000 0.549048000000 -0.803993000000 -0.394495000000 0.421083000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000363000000 0.114566000000 -0.300560000000 -0.595860000000 0.460334000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000022000000 0.005073000000 -0.001692000000 0.027698000000 0.154578000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
105.330000000000 29.309000000000 9.532390000000 5.584000000000 4.779610000000 2.661330000000 2.252000000000 1.445740000000 0.768330000000 0.398539000000 0.199900000000 0.094268000000 0.044500000000
|
|
|
|
0.000000000000 0.000000000000 0.000297000000 -0.000458000000 -0.000441000000 0.000129000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002598000000 -0.003573000000 -0.004914000000 0.012066000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.022192000000 0.031905000000 0.046901000000 -0.128906000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.059266000000 -0.095577000000 -0.143223000000 0.578129000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.229293000000 -0.451770000000 -0.773417000000 0.908640000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.328028000000 -0.371208000000 0.224243000000 -1.936221000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.307819000000 0.210797000000 0.945624000000 0.284847000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.204785000000 0.484217000000 -0.034339000000 1.300594000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.085527000000 0.301997000000 -0.675187000000 -0.607729000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.014112000000 0.058915000000 -0.230463000000 -0.456442000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.701900000000 3.367200000000 1.472100000000 0.552300000000 0.207200000000
|
|
|
|
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
|
|
|
|
4.309500000000 2.291600000000 1.037100000000 0.469400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.089200000000 1.978300000000 0.957100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cd:aug-cc-pwCV5Z-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 10 9 6 5 4 3
|
|
19 16 14 6 5 4 3
|
|
|
|
27436.599999999999 3908.410000000000 873.494000000000 240.966000000000 40.154700000000 24.933600000000 15.522900000000 7.572830000000 4.726890000000 2.063190000000 1.923400000000 1.202700000000 1.129820000000 0.587227000000 0.236326000000 0.119029000000 0.057593000000 0.027755000000 0.013400000000
|
|
|
|
0.000000000000 0.000000000000 0.000005000000 -0.000004000000 -0.000001000000 0.000011000000 0.000005000000 0.000037000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000036000000 -0.000030000000 -0.000011000000 0.000037000000 0.000044000000 -0.000132000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000170000000 -0.000141000000 -0.000050000000 0.000538000000 0.000188000000 0.002483000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000502000000 -0.000417000000 -0.000163000000 -0.000007000000 0.000660000000 -0.006515000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.012702000000 -0.009401000000 -0.003258000000 0.060318000000 0.010279000000 0.387005000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.103531000000 0.076912000000 0.028086000000 -0.339999000000 -0.094906000000 -1.821149000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.336420000000 -0.262542000000 -0.096748000000 0.928155000000 0.345945000000 4.101379000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.485199000000 0.435987000000 0.157135000000 -1.859173000000 -0.508972000000 -10.842012000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.378388000000 0.321028000000 0.102499000000 -0.280174000000 -0.910116000000 12.740923000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.522454000000 -0.812286000000 -0.186541000000 8.250640000000 3.154336000000 -5.154199000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.663771000000 -1.174382000000 -0.293146000000 -12.049977000000 -0.441090000000 -3.464471000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.228200000000 1.005644000000 -0.188175000000 6.294247000000 -3.356724000000 8.925932000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.011400000000 1.444285000000 0.146135000000 1.074005000000 2.184925000000 -10.656216000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.001405000000 -0.473779000000 0.469664000000 -3.668323000000 0.865393000000 9.009911000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000430000000 -0.611523000000 0.468842000000 1.738191000000 -1.076322000000 -3.274806000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000088000000 -0.192304000000 0.119118000000 0.164417000000 -0.248185000000 0.101090000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
323.268000000000 63.589100000000 28.203500000000 17.593600000000 8.202480000000 5.110790000000 4.166700000000 2.609400000000 2.535930000000 1.358390000000 0.705523000000 0.338369000000 0.151380000000 0.066368000000 0.028662000000 0.012400000000
|
|
|
|
0.000000000000 0.000000000000 0.000066000000 -0.000037000000 0.000075000000 0.000459000000 0.000104000000 -0.000018000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000679000000 -0.000250000000 0.000398000000 -0.013778000000 0.000730000000 -0.000149000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.008423000000 0.003364000000 -0.005782000000 0.121056000000 -0.010152000000 0.001874000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.050317000000 -0.023244000000 0.043364000000 -0.391845000000 0.071517000000 -0.012318000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.202814000000 0.102112000000 -0.192323000000 1.775815000000 -0.338023000000 0.054442000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.053269000000 0.030876000000 -0.115271000000 -2.144556000000 -0.202343000000 0.009353000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.365455000000 -0.237024000000 0.746669000000 -1.881722000000 2.207387000000 -0.106927000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.493828000000 -0.333943000000 0.629521000000 5.520653000000 -1.307625000000 -0.153295000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.277725000000 -0.065716000000 -1.048970000000 -4.805909000000 -1.751732000000 -0.095233000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.052075000000 0.468638000000 -0.758152000000 1.452218000000 2.271726000000 0.113987000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001668000000 0.564673000000 0.790317000000 0.949453000000 -0.368067000000 0.405112000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000859000000 0.138864000000 0.339004000000 -1.087129000000 -0.650447000000 0.478754000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000142000000 0.004000000000 0.002335000000 0.080462000000 0.017125000000 0.171903000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
218.483000000000 66.085600000000 23.476700000000 10.791900000000 5.955700000000 3.986840000000 2.675000000000 2.275800000000 1.253810000000 0.674759000000 0.354857000000 0.180970000000 0.087076000000 0.041900000000
|
|
|
|
0.000000000000 0.000000000000 0.000065000000 -0.000097000000 0.000224000000 -0.000550000000 -0.000259000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000529000000 -0.000761000000 0.000189000000 0.001198000000 -0.001931000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.003554000000 -0.005126000000 0.010338000000 -0.024017000000 -0.016605000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.017951000000 0.026622000000 -0.048598000000 0.110043000000 0.124737000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.102419000000 -0.183169000000 0.339649000000 -0.970191000000 -2.261379000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.256007000000 -0.477763000000 0.693794000000 -0.213499000000 3.160181000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.324011000000 -0.255758000000 -0.594822000000 2.013507000000 -0.631720000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.283886000000 0.302649000000 -0.753848000000 -1.055635000000 -2.137148000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.177713000000 0.465780000000 0.193439000000 -0.848448000000 2.227034000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.069063000000 0.250316000000 0.636065000000 0.687890000000 -0.392113000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.010260000000 0.043393000000 0.170770000000 0.349268000000 -0.589542000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.076300000000 5.145800000000 2.390600000000 1.110600000000 0.430500000000 0.166900000000
|
|
|
|
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
|
|
|
|
4.922100000000 2.862200000000 1.664400000000 0.701600000000 0.295700000000
|
|
|
|
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
|
|
|
|
4.775300000000 2.731200000000 1.219700000000 0.544700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.642800000000 2.549800000000 1.400300000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cd:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 3 2
|
|
7 6 5
|
|
|
|
9.727011000000 7.837523000000 5.089194000000 1.498173832700 0.672813831290 0.132974248750 0.046915090488
|
|
|
|
-1.793007531600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.611031897100 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.107484289490 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
|
|
|
|
4.742716000000 3.936655000000 1.356924314200 0.587915695410 0.213712396190 0.051600000000
|
|
|
|
-1.041192305100 0.000000000000 0.000000000000
|
|
1.100368233200 0.000000000000 0.000000000000
|
|
0.653666394110 0.000000000000 0.000000000000
|
|
0.246323691130 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.863104085900 3.293505913300 1.450367602500 0.593733167660 0.217601415200
|
|
|
|
-0.021376239365 0.000000000000
|
|
0.225963995680 0.000000000000
|
|
0.452944029720 0.000000000000
|
|
0.392189719582 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 3 2 1
|
|
7 6 5 1
|
|
|
|
9.727011000000 7.837523000000 5.089194000000 1.498173832700 0.672813831290 0.132974248750 0.046915090488
|
|
|
|
-1.793007531600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.611031897100 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.107484289490 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
|
|
|
|
4.742716000000 3.936655000000 1.356924314200 0.587915695410 0.213712396190 0.051600000000
|
|
|
|
-1.041192305100 0.000000000000 0.000000000000
|
|
1.100368233200 0.000000000000 0.000000000000
|
|
0.653666394110 0.000000000000 0.000000000000
|
|
0.246323691130 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.863104085900 3.293505913300 1.450367602500 0.593733167660 0.217601415200
|
|
|
|
-0.021376239365 0.000000000000
|
|
0.225963995680 0.000000000000
|
|
0.452944029720 0.000000000000
|
|
0.392189719582 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.598130000000
|
|
|
|
1.000000000000
|
|
|
|
Cd:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 3 1
|
|
7 7 6 1
|
|
|
|
20.000000000000 16.309051661000 6.451270990100 1.535004739000 0.689836315230 0.134757209770 0.047416874527
|
|
|
|
-0.174011969270 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.371372771940 0.000000000000 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
|
|
|
|
14.000681404000 8.309401987200 2.202005812200 1.077924613700 0.501118798460 0.160000000000 0.051600000000
|
|
|
|
0.069333062793 0.000000000000 0.000000000000 0.000000000000
|
|
-0.254201036810 0.000000000000 0.000000000000 0.000000000000
|
|
0.492009803680 0.000000000000 0.000000000000 0.000000000000
|
|
0.497021181310 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
|
|
|
|
30.380789793000 11.474551578000 3.050739490300 1.362202852400 0.563994098880 0.209166865350
|
|
|
|
0.003254512384 0.000000000000 0.000000000000
|
|
-0.014212074843 0.000000000000 0.000000000000
|
|
0.249617564360 0.000000000000 0.000000000000
|
|
0.449056351760 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.598130000000
|
|
|
|
1.000000000000
|
|
|
|
Cd:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 4 3 2 1
|
|
7 7 6 2 1
|
|
|
|
20.000000000000 16.309051661000 6.451270990100 1.535004739000 0.689836315230 0.134757209770 0.047416874527
|
|
|
|
-0.174011969270 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.371372771940 0.000000000000 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
|
|
|
|
14.000681404000 8.309401987200 2.202005812200 1.077924613700 0.501118798460 0.160000000000 0.051600000000
|
|
|
|
0.069333062793 0.000000000000 0.000000000000 0.000000000000
|
|
-0.254201036810 0.000000000000 0.000000000000 0.000000000000
|
|
0.492009803680 0.000000000000 0.000000000000 0.000000000000
|
|
0.497021181310 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
|
|
|
|
30.380789793000 11.474551578000 3.050739490300 1.362202852400 0.563994098880 0.209166865350
|
|
|
|
0.003254512384 0.000000000000 0.000000000000
|
|
-0.014212074843 0.000000000000 0.000000000000
|
|
0.249617564360 0.000000000000 0.000000000000
|
|
0.449056351760 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.840010000000 0.820480000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.789600000000
|
|
|
|
1.000000000000
|
|
|
|
Cd:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 3 1
|
|
10 8 7 3 1
|
|
|
|
269.300162890000 18.554269093000 16.729943183000 11.768546646000 6.181660442700 1.577574398900 0.718579811870 0.164331384090 0.076794158768 0.034377199848
|
|
|
|
0.000626889493 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.434566160750 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.660430724150 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.117935132770 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
14.107678180000 8.275004071400 2.250733832300 1.191497023800 0.660412576990 0.338044037700 0.096004037879 0.033681030012
|
|
|
|
0.070307291426 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.264748180300 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.474948511200 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.463270208320 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
|
|
|
|
35.689192548000 9.340797161000 3.592265914000 1.798067697600 0.848300577910 0.378464927530 0.154201016310
|
|
|
|
0.004445591398 0.000000000000 0.000000000000 0.000000000000
|
|
-0.039185351747 0.000000000000 0.000000000000 0.000000000000
|
|
0.312359720970 0.000000000000 0.000000000000 0.000000000000
|
|
0.711637396060 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.768990000000 1.598130000000 0.535550000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.789600000000
|
|
|
|
1.000000000000
|
|
|
|
Cd:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 4 2
|
|
10 8 7 4 2
|
|
|
|
269.300162890000 18.554269093000 16.729943183000 11.768546646000 6.181660442700 1.577574398900 0.718579811870 0.164331384090 0.076794158768 0.034377199848
|
|
|
|
0.000626889493 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.434566160750 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.660430724150 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.117935132770 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
14.107678180000 8.275004071400 2.250733832300 1.191497023800 0.660412576990 0.338044037700 0.096004037879 0.033681030012
|
|
|
|
0.070307291426 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.264748180300 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.474948511200 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.463270208320 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
|
|
|
|
35.689192548000 9.340797161000 3.592265914000 1.798067697600 0.848300577910 0.378464927530 0.154201016310
|
|
|
|
0.004445591398 0.000000000000 0.000000000000 0.000000000000
|
|
-0.039185351747 0.000000000000 0.000000000000 0.000000000000
|
|
0.312359720970 0.000000000000 0.000000000000 0.000000000000
|
|
0.711637396060 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.768990000000 1.598130000000 0.535550000000 0.179470000000
|
|
|
|
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
|
|
|
|
2.941420000000 1.037100000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 2 1
|
|
7 7 5 1
|
|
|
|
9.727011000000 7.837523000000 5.089194000000 1.498173832700 0.672813831290 0.132974248750 0.046915090488
|
|
|
|
-1.793007531600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.611031897100 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.107484289490 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
|
|
|
|
4.742716000000 3.936655000000 1.356924314200 0.587915695410 0.213712396190 0.051600000000 0.105000000000
|
|
|
|
-1.041192305100 0.000000000000 0.000000000000 0.000000000000
|
|
1.100368233200 0.000000000000 0.000000000000 0.000000000000
|
|
0.653666394110 0.000000000000 0.000000000000 0.000000000000
|
|
0.246323691130 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
|
|
|
|
7.863104085900 3.293505913300 1.450367602500 0.593733167660 0.217601415200
|
|
|
|
-0.021376239365 0.000000000000
|
|
0.225963995680 0.000000000000
|
|
0.452944029720 0.000000000000
|
|
0.392189719582 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.598130000000
|
|
|
|
1.000000000000
|
|
|
|
Cd:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 3 1
|
|
7 7 6 1
|
|
|
|
20.000000000000 16.309051661000 6.451270990100 1.535004739000 0.689836315230 0.134757209770 0.047416874527
|
|
|
|
-0.174011969270 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.371372771940 0.000000000000 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
|
|
|
|
14.000681404000 8.309401987200 2.202005812200 1.077924613700 0.501118798460 0.160000000000 0.051600000000
|
|
|
|
0.069333062793 0.000000000000 0.000000000000 0.000000000000
|
|
-0.254201036810 0.000000000000 0.000000000000 0.000000000000
|
|
0.492009803680 0.000000000000 0.000000000000 0.000000000000
|
|
0.497021181310 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
|
|
|
|
30.380789793000 11.474551578000 3.050739490300 1.362202852400 0.563994098880 0.209166865350
|
|
|
|
0.003254512384 0.000000000000 0.000000000000
|
|
-0.014212074843 0.000000000000 0.000000000000
|
|
0.249617564360 0.000000000000 0.000000000000
|
|
0.449056351760 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.598130000000
|
|
|
|
1.000000000000
|
|
|
|
Cd:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 4 3 2 1
|
|
7 7 6 2 1
|
|
|
|
20.000000000000 16.309051661000 6.451270990100 1.535004739000 0.689836315230 0.134757209770 0.047416874527
|
|
|
|
-0.174011969270 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.371372771940 0.000000000000 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
|
|
|
|
14.000681404000 8.309401987200 2.202005812200 1.077924613700 0.501118798460 0.160000000000 0.051600000000
|
|
|
|
0.069333062793 0.000000000000 0.000000000000 0.000000000000
|
|
-0.254201036810 0.000000000000 0.000000000000 0.000000000000
|
|
0.492009803680 0.000000000000 0.000000000000 0.000000000000
|
|
0.497021181310 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
|
|
|
|
30.380789793000 11.474551578000 3.050739490300 1.362202852400 0.563994098880 0.209166865350
|
|
|
|
0.003254512384 0.000000000000 0.000000000000
|
|
-0.014212074843 0.000000000000 0.000000000000
|
|
0.249617564360 0.000000000000 0.000000000000
|
|
0.449056351760 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.840010000000 0.820480000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.789600000000
|
|
|
|
1.000000000000
|
|
|
|
Cd:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 3 1
|
|
10 8 7 3 1
|
|
|
|
269.300162890000 18.554269093000 16.729943183000 11.768546646000 6.181660442700 1.577574398900 0.718579811870 0.164331384090 0.076794158768 0.034377199848
|
|
|
|
0.000626889493 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.434566160750 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.660430724150 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.117935132770 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
14.107678180000 8.275004071400 2.250733832300 1.191497023800 0.660412576990 0.338044037700 0.096004037879 0.033681030012
|
|
|
|
0.070307291426 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.264748180300 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.474948511200 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.463270208320 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
|
|
|
|
35.689192548000 9.340797161000 3.592265914000 1.798067697600 0.848300577910 0.378464927530 0.154201016310
|
|
|
|
0.004445591398 0.000000000000 0.000000000000 0.000000000000
|
|
-0.039185351747 0.000000000000 0.000000000000 0.000000000000
|
|
0.312359720970 0.000000000000 0.000000000000 0.000000000000
|
|
0.711637396060 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.768990000000 1.598130000000 0.535550000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.789600000000
|
|
|
|
1.000000000000
|
|
|
|
Cd:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 4 2
|
|
10 8 7 4 2
|
|
|
|
269.300162890000 18.554269093000 16.729943183000 11.768546646000 6.181660442700 1.577574398900 0.718579811870 0.164331384090 0.076794158768 0.034377199848
|
|
|
|
0.000626889493 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.434566160750 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.660430724150 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.117935132770 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
14.107678180000 8.275004071400 2.250733832300 1.191497023800 0.660412576990 0.338044037700 0.096004037879 0.033681030012
|
|
|
|
0.070307291426 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.264748180300 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.474948511200 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.463270208320 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
|
|
|
|
35.689192548000 9.340797161000 3.592265914000 1.798067697600 0.848300577910 0.378464927530 0.154201016310
|
|
|
|
0.004445591398 0.000000000000 0.000000000000 0.000000000000
|
|
-0.039185351747 0.000000000000 0.000000000000 0.000000000000
|
|
0.312359720970 0.000000000000 0.000000000000 0.000000000000
|
|
0.711637396060 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.768990000000 1.598130000000 0.535550000000 0.179470000000
|
|
|
|
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
|
|
|
|
2.941420000000 1.037100000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
2 2 2
|
|
3 3 4
|
|
|
|
0.509500000000 0.192400000000 0.054400000000
|
|
|
|
-1.271300200000 0.000000000000
|
|
1.800211200000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.827000000000 0.128700000000 0.040500000000
|
|
|
|
-0.108302000000 0.000000000000
|
|
1.036704900000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
5.148000000000 1.966000000000 0.736000000000 0.247900000000
|
|
|
|
0.070307100000 0.000000000000
|
|
0.513842700000 0.000000000000
|
|
0.541675800000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:cc-pVDZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 8 6 6 4 2
|
|
8 8 6 6 4 2
|
|
|
|
9.466940000000 5.762400000000 3.381390000000 1.981830000000 1.102010000000 0.635572000000 0.267407000000 0.094282800000
|
|
|
|
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
|
|
|
|
13.129500000000 6.537500000000 3.711970000000 1.722410000000 0.944220000000 0.498283000000 0.229789000000 0.097990700000
|
|
|
|
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
|
|
|
|
6.947980000000 4.093230000000 2.272130000000 1.105220000000 0.632719000000 0.294211000000
|
|
|
|
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
|
|
|
|
8.558730000000 4.597340000000 2.360310000000 1.186370000000 0.587825000000 0.313012000000
|
|
|
|
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
|
|
|
|
5.000220000000 2.903060000000 1.228260000000 0.540518000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.773810000000 2.192060000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:cc-pVTZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 10 9 7 6 3 2
|
|
10 10 9 7 6 3 2
|
|
|
|
10.554300000000 5.701200000000 3.514560000000 2.140750000000 1.234070000000 0.569205000000 0.266370000000 0.134438000000 0.061176500000 0.036378500000
|
|
|
|
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
|
|
|
|
11.550300000000 6.740340000000 4.443320000000 2.530430000000 1.096470000000 0.576919000000 0.315734000000 0.185110000000 0.098209900000 0.049401900000
|
|
|
|
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
|
|
|
|
7.355760000000 5.317110000000 3.811950000000 1.914650000000 1.006260000000 0.470662000000 0.279347000000 0.155008000000 0.083628600000
|
|
|
|
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
|
|
|
|
8.532610000000 4.763490000000 3.057280000000 1.361310000000 0.837063000000 0.339109000000 0.139244000000
|
|
|
|
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
|
|
|
|
15.664100000000 7.650630000000 4.055780000000 2.085160000000 0.919490000000 0.432863000000
|
|
|
|
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
|
|
|
|
5.048760000000 3.095320000000 1.481080000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.158680000000 2.741630000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:cc-pVQZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
11 11 10 8 7 5 3 2
|
|
11 11 10 8 7 5 3 2
|
|
|
|
12.694000000000 8.428100000000 6.030880000000 4.025060000000 2.100170000000 1.139450000000 0.666550000000 0.313473000000 0.133485000000 0.069517000000 0.037132000000
|
|
|
|
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
|
|
|
|
13.203000000000 7.708360000000 4.816280000000 2.914770000000 1.856670000000 0.945072000000 0.536912000000 0.308063000000 0.183225000000 0.095336300000 0.047225700000
|
|
|
|
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
|
|
|
|
13.613300000000 8.713990000000 5.345490000000 2.605910000000 1.722780000000 0.923048000000 0.465296000000 0.266993000000 0.153004000000 0.086462500000
|
|
|
|
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
|
|
|
|
8.764780000000 6.232960000000 3.366820000000 2.101590000000 1.052650000000 0.617297000000 0.271472000000 0.145344000000
|
|
|
|
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
|
|
|
|
14.707500000000 5.910640000000 3.888380000000 2.163730000000 1.229800000000 0.590204000000 0.238234000000
|
|
|
|
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
|
|
|
|
7.168550000000 4.770010000000 2.772300000000 1.692640000000 0.941264000000
|
|
|
|
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
|
|
|
|
5.098280000000 3.319660000000 1.668410000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.095580000000 2.888930000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:cc-pV5Z-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
9
|
|
0 1 2 3 4 5 6 7 8
|
|
12 12 11 10 9 6 5 3 2
|
|
12 12 11 10 9 6 5 3 2
|
|
|
|
16.842500000000 9.986030000000 7.714130000000 5.580840000000 3.179370000000 1.759240000000 1.098280000000 0.637667000000 0.333489000000 0.151817000000 0.068803100000 0.031500700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.142300000000 7.599810000000 5.621480000000 4.306010000000 2.482250000000 1.390120000000 0.805300000000 0.451115000000 0.242763000000 0.139659000000 0.071572700000 0.035317700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.048300000000 9.497720000000 7.205490000000 3.998560000000 2.262980000000 1.601470000000 0.849143000000 0.449577000000 0.266483000000 0.140098000000 0.069146600000
|
|
|
|
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
|
|
|
|
13.541200000000 9.476060000000 7.168400000000 4.128990000000 2.446520000000 1.455560000000 0.813254000000 0.505802000000 0.213990000000 0.111878000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
14.763600000000 8.703270000000 5.795000000000 3.520690000000 2.281750000000 1.259200000000 0.844012000000 0.395915000000 0.174553000000
|
|
|
|
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
|
|
|
|
9.404720000000 5.847150000000 3.743030000000 2.342370000000 1.431480000000 0.794617000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.091530000000 4.827750000000 2.666130000000 1.678070000000 1.020160000000
|
|
|
|
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
|
|
|
|
5.284190000000 3.707770000000 1.876400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.751440000000 3.494450000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:aug-cc-pVDZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 9 7 7 5 3
|
|
9 9 7 7 5 3
|
|
|
|
9.466940000000 5.762400000000 3.381390000000 1.981830000000 1.102010000000 0.635572000000 0.267407000000 0.094282800000 0.048975300000
|
|
|
|
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
|
|
|
|
13.129500000000 6.537500000000 3.711970000000 1.722410000000 0.944220000000 0.498283000000 0.229789000000 0.097990700000 0.045810800000
|
|
|
|
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
|
|
|
|
6.947980000000 4.093230000000 2.272130000000 1.105220000000 0.632719000000 0.294211000000 0.141550000000
|
|
|
|
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
|
|
|
|
8.558730000000 4.597340000000 2.360310000000 1.186370000000 0.587825000000 0.313012000000 0.157610000000
|
|
|
|
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
|
|
|
|
5.000220000000 2.903060000000 1.228260000000 0.540518000000 0.294134000000
|
|
|
|
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
|
|
|
|
3.773810000000 2.192060000000 0.990727000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cd:aug-cc-pVTZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
11 11 10 8 7 4 3
|
|
11 11 10 8 7 4 3
|
|
|
|
10.554300000000 5.701200000000 3.514560000000 2.140750000000 1.234070000000 0.569205000000 0.266370000000 0.134438000000 0.061176500000 0.036378500000 0.018189300000
|
|
|
|
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
|
|
|
|
11.550300000000 6.740340000000 4.443320000000 2.530430000000 1.096470000000 0.576919000000 0.315734000000 0.185110000000 0.098209900000 0.049401900000 0.024701000000
|
|
|
|
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
|
|
|
|
7.355760000000 5.317110000000 3.811950000000 1.914650000000 1.006260000000 0.470662000000 0.279347000000 0.155008000000 0.083628600000 0.041814300000
|
|
|
|
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
|
|
|
|
8.532610000000 4.763490000000 3.057280000000 1.361310000000 0.837063000000 0.339109000000 0.139244000000 0.069621800000
|
|
|
|
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
|
|
|
|
15.664100000000 7.650630000000 4.055780000000 2.085160000000 0.919490000000 0.432863000000 0.216431000000
|
|
|
|
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
|
|
|
|
5.048760000000 3.095320000000 1.481080000000 0.740539000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.158680000000 2.741630000000 1.370810000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cd:aug-cc-pVQZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
12 12 11 9 8 6 4 3
|
|
12 12 11 9 8 6 4 3
|
|
|
|
12.694000000000 8.428100000000 6.030880000000 4.025060000000 2.100170000000 1.139450000000 0.666550000000 0.313473000000 0.133485000000 0.069517000000 0.037132000000 0.018612800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.203000000000 7.708360000000 4.816280000000 2.914770000000 1.856670000000 0.945072000000 0.536912000000 0.308063000000 0.183225000000 0.095336300000 0.047225700000 0.023647800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.613300000000 8.713990000000 5.345490000000 2.605910000000 1.722780000000 0.923048000000 0.465296000000 0.266993000000 0.153004000000 0.086462500000 0.043784800000
|
|
|
|
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
|
|
|
|
8.764780000000 6.232960000000 3.366820000000 2.101590000000 1.052650000000 0.617297000000 0.271472000000 0.145344000000 0.075382700000
|
|
|
|
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
|
|
|
|
14.707500000000 5.910640000000 3.888380000000 2.163730000000 1.229800000000 0.590204000000 0.238234000000 0.122792000000
|
|
|
|
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
|
|
|
|
7.168550000000 4.770010000000 2.772300000000 1.692640000000 0.941264000000 0.502636000000
|
|
|
|
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
|
|
|
|
5.098280000000 3.319660000000 1.668410000000 0.877510000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.095580000000 2.888930000000 1.508390000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cd:aug-cc-pV5Z-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
9
|
|
0 1 2 3 4 5 6 7 8
|
|
13 13 12 11 10 7 6 4 3
|
|
13 13 12 11 10 7 6 4 3
|
|
|
|
16.842500000000 9.986030000000 7.714130000000 5.580840000000 3.179370000000 1.759240000000 1.098280000000 0.637667000000 0.333489000000 0.151817000000 0.068803100000 0.031500700000 0.016303700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.142300000000 7.599810000000 5.621480000000 4.306010000000 2.482250000000 1.390120000000 0.805300000000 0.451115000000 0.242763000000 0.139659000000 0.071572700000 0.035317700000 0.017727900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.048300000000 9.497720000000 7.205490000000 3.998560000000 2.262980000000 1.601470000000 0.849143000000 0.449577000000 0.266483000000 0.140098000000 0.069146600000 0.034861700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.541200000000 9.476060000000 7.168400000000 4.128990000000 2.446520000000 1.455560000000 0.813254000000 0.505802000000 0.213990000000 0.111878000000 0.056494100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
14.763600000000 8.703270000000 5.795000000000 3.520690000000 2.281750000000 1.259200000000 0.844012000000 0.395915000000 0.174553000000 0.087927400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.404720000000 5.847150000000 3.743030000000 2.342370000000 1.431480000000 0.794617000000 0.472122000000
|
|
|
|
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
|
|
|
|
6.091530000000 4.827750000000 2.666130000000 1.678070000000 1.020160000000 0.559940000000
|
|
|
|
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
|
|
|
|
5.284190000000 3.707770000000 1.876400000000 0.942346000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.751440000000 3.494450000000 2.031140000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Cd:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 6 6 3 2
|
|
8 7 6 5 4
|
|
|
|
11.317675480000 5.652514920000 3.098363110000 1.631715980000 0.849430490000 0.458681740000 0.203937300000 0.093230740000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
20.643270760000 6.370238330000 3.083086620000 1.801238410000 0.676344560000 0.322619000000 0.113453390000
|
|
|
|
-0.190609020000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.500580740000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.219396910000 4.094331850000 2.230447820000 1.156005700000 0.594693770000 0.311448560000
|
|
|
|
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
|
|
|
|
8.938566490000 3.344901780000 2.310092050000 0.694882690000 0.334707360000
|
|
|
|
-0.246547500000 0.000000000000 0.000000000000
|
|
3.000417410000 0.000000000000 0.000000000000
|
|
-0.600098460000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.369455400000 3.380604270000 1.210993440000 0.576899740000
|
|
|
|
0.294415760000 0.000000000000
|
|
1.037108460000 0.000000000000
|
|
0.058409340000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 6 5 3 1
|
|
8 7 6 5 3 1
|
|
|
|
7.967010000000 4.894580000000 3.666840000000 2.589870000000 0.731110000000 0.512441000000 0.214428000000 0.104175000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
16.751200000000 5.581500000000 2.978360000000 2.442780000000 0.506955000000 0.365727000000 0.113133000000
|
|
|
|
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
|
|
|
|
6.999670000000 4.719070000000 2.988460000000 1.266650000000 0.608769000000 0.302959000000
|
|
|
|
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
|
|
|
|
5.053560000000 3.642990000000 1.632280000000 0.676141000000 0.300515000000
|
|
|
|
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
|
|
|
|
5.208210000000 2.861330000000 0.583624000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.894870000000
|
|
|
|
1.000000000000
|
|
|
|
Cd:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 6 5 3 2
|
|
8 7 6 5 3 2
|
|
|
|
7.141000000000 4.530710000000 3.633000000000 2.855030000000 1.004540000000 0.455578000000 0.183241000000 0.121644000000
|
|
|
|
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
|
|
|
|
11.021700000000 6.926360000000 2.708440000000 1.796030000000 0.651467000000 0.267469000000 0.110577000000
|
|
|
|
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
|
|
|
|
5.825430000000 4.668180000000 2.745540000000 1.454070000000 0.575192000000 0.305269000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.388810000000 4.022780000000 1.973770000000 0.940186000000 0.437473000000
|
|
|
|
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
|
|
|
|
3.565860000000 1.610400000000 0.588704000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.808560000000 2.241000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 7 6 5 4 3 1
|
|
8 7 6 5 4 3 1
|
|
|
|
11.558600000000 5.121140000000 3.125180000000 1.907150000000 0.870248000000 0.560983000000 0.248854000000 0.098715400000
|
|
|
|
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
|
|
|
|
11.160600000000 5.111050000000 3.277400000000 1.506170000000 0.776575000000 0.251889000000 0.113036000000
|
|
|
|
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
|
|
|
|
5.542340000000 3.835510000000 2.572500000000 0.922948000000 0.698433000000 0.291581000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.586880000000 4.294910000000 2.178920000000 1.027310000000 0.467481000000
|
|
|
|
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
|
|
|
|
3.977110000000 2.516110000000 0.964625000000 0.610403000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.283260000000 3.217430000000 1.437520000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.037000000000
|
|
|
|
1.000000000000
|
|
|
|
Cd:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 9 8 7 5 5 2
|
|
10 9 8 7 5 5 2
|
|
|
|
11.149800000000 8.743650000000 7.187750000000 4.463840000000 2.103510000000 1.048430000000 0.630363000000 0.277283000000 0.147793000000 0.078802900000
|
|
|
|
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
|
|
|
|
10.537800000000 6.829390000000 4.462480000000 2.612060000000 1.350080000000 0.793381000000 0.432108000000 0.180428000000 0.081189300000
|
|
|
|
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
|
|
|
|
15.018900000000 8.052140000000 4.310930000000 2.725160000000 1.404150000000 0.791267000000 0.505986000000 0.224961000000
|
|
|
|
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
|
|
|
|
8.410530000000 6.508100000000 3.345320000000 1.852140000000 0.970231000000 0.627811000000 0.258225000000
|
|
|
|
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
|
|
|
|
5.092560000000 3.794020000000 1.608860000000 1.015350000000 0.418462000000
|
|
|
|
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
|
|
|
|
6.637640000000 4.472820000000 2.380640000000 1.127630000000 0.460695000000
|
|
|
|
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
|
|
|
|
4.664640000000 1.813280000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 8 7 5 3 1
|
|
9 8 7 5 3 1
|
|
|
|
7.967010000000 4.894580000000 3.666840000000 2.589870000000 0.731110000000 0.512441000000 0.214428000000 0.104175000000 0.048787000000
|
|
|
|
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
|
|
|
|
16.751200000000 5.581500000000 2.978360000000 2.442780000000 0.506955000000 0.365727000000 0.113133000000 0.058026300000
|
|
|
|
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
|
|
|
|
6.999670000000 4.719070000000 2.988460000000 1.266650000000 0.608769000000 0.302959000000 0.107307000000
|
|
|
|
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
|
|
|
|
5.053560000000 3.642990000000 1.632280000000 0.676141000000 0.300515000000
|
|
|
|
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
|
|
|
|
5.208210000000 2.861330000000 0.583624000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.894870000000
|
|
|
|
1.000000000000
|
|
|
|
Cd:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 6 5 3 2
|
|
8 7 6 5 3 2
|
|
|
|
7.141000000000 4.530710000000 3.633000000000 2.855030000000 1.004540000000 0.455578000000 0.183241000000 0.121644000000
|
|
|
|
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
|
|
|
|
11.021700000000 6.926360000000 2.708440000000 1.796030000000 0.651467000000 0.267469000000 0.110577000000
|
|
|
|
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
|
|
|
|
5.825430000000 4.668180000000 2.745540000000 1.454070000000 0.575192000000 0.305269000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.388810000000 4.022780000000 1.973770000000 0.940186000000 0.437473000000
|
|
|
|
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
|
|
|
|
3.565860000000 1.610400000000 0.588704000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.808560000000 2.241000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 7 6 5 4 3 1
|
|
8 7 6 5 4 3 1
|
|
|
|
11.558600000000 5.121140000000 3.125180000000 1.907150000000 0.870248000000 0.560983000000 0.248854000000 0.098715400000
|
|
|
|
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
|
|
|
|
11.160600000000 5.111050000000 3.277400000000 1.506170000000 0.776575000000 0.251889000000 0.113036000000
|
|
|
|
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
|
|
|
|
5.542340000000 3.835510000000 2.572500000000 0.922948000000 0.698433000000 0.291581000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.586880000000 4.294910000000 2.178920000000 1.027310000000 0.467481000000
|
|
|
|
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
|
|
|
|
3.977110000000 2.516110000000 0.964625000000 0.610403000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.283260000000 3.217430000000 1.437520000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.037000000000
|
|
|
|
1.000000000000
|
|
|
|
Cd:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 9 8 7 5 5 2
|
|
10 9 8 7 5 5 2
|
|
|
|
11.149800000000 8.743650000000 7.187750000000 4.463840000000 2.103510000000 1.048430000000 0.630363000000 0.277283000000 0.147793000000 0.078802900000
|
|
|
|
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
|
|
|
|
10.537800000000 6.829390000000 4.462480000000 2.612060000000 1.350080000000 0.793381000000 0.432108000000 0.180428000000 0.081189300000
|
|
|
|
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
|
|
|
|
15.018900000000 8.052140000000 4.310930000000 2.725160000000 1.404150000000 0.791267000000 0.505986000000 0.224961000000
|
|
|
|
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
|
|
|
|
8.410530000000 6.508100000000 3.345320000000 1.852140000000 0.970231000000 0.627811000000 0.258225000000
|
|
|
|
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
|
|
|
|
5.092560000000 3.794020000000 1.608860000000 1.015350000000 0.418462000000
|
|
|
|
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
|
|
|
|
6.637640000000 4.472820000000 2.380640000000 1.127630000000 0.460695000000
|
|
|
|
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
|
|
|
|
4.664640000000 1.813280000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
11 10 9 8 6 3 2
|
|
13 12 10 9 6 3 2
|
|
|
|
31.968165400000 19.726623700000 12.172941200000 7.511821700000 4.635549900000 2.860637100000 1.765342800000 1.089430100000 0.672315300000 0.414905500000 0.256051500000 0.158017900000 0.097518300000
|
|
|
|
0.017554517100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.190426770900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.981544438000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
53.225259200000 29.559506300000 16.416654700000 9.117576100000 5.063846400000 2.812465400000 1.562063000000 0.867588400000 0.481872300000 0.267640700000 0.148653000000 0.082565000000
|
|
|
|
0.048748157200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.262588058000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.963675842300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
17.746880800000 9.856119200000 5.473924300000 3.040180500000 1.688521100000 0.937818900000 0.520877600000 0.289304600000 0.160685500000 0.089248000000
|
|
|
|
0.122846996800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.992425622100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.940404400000 9.617465100000 5.053486900000 2.551785100000 1.166340500000 0.625291600000 0.328576200000 0.165922900000 0.087189200000
|
|
|
|
0.113717637400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.993513109600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
9.976161900000 5.037001900000 2.543254300000 1.284144600000 0.648398400000 0.327394400000
|
|
|
|
0.036358315500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.631752546700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.733804511700 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.247179552500 0.000000000000 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
|
|
|
|
4.882746289200 1.922315419200 0.756807000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.902907905500 0.837620400000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Cd:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 5 5 2 3
|
|
11 5 5 3 3
|
|
|
|
51.969446100000 20.218991200000 11.893523900000 7.136813600000 4.034316300000 2.420827000000 1.424015800000 0.745000600000 0.294918500000 0.170497900000 0.100292900000
|
|
|
|
0.088326600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.769762200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
7.547365500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-10.198330900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -1.092761600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 5.317466000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 2.693613400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.877188800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.185000100000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.040580700000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.026872200000
|
|
|
|
1.893117600000 0.883891400000 0.406890300000 0.185742500000 0.084554600000
|
|
|
|
-0.025044500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.032044600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.015204400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.015055700000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.003404000000
|
|
|
|
8.640074900000 3.026826400000 1.089769000000 0.398994300000 0.146911100000
|
|
|
|
-0.005068400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.028144500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.027935200000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.011091100000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.005871100000
|
|
|
|
3.288448600000 1.348759900000 0.567024800000
|
|
|
|
0.003739200000 0.000000000000
|
|
-0.002912500000 0.000000000000
|
|
0.000000000000 0.001157500000
|
|
|
|
5.944799800000 2.061006700000 0.718997700000
|
|
|
|
0.000674100000 0.000000000000 0.000000000000
|
|
0.000000000000 0.001298000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000911300000
|
|
|
|
Cd:def2-ECP-28
|
|
Stuttgart-Koeln ECP
|
|
*
|
|
NCORE = 28 LMAX =3
|
|
f-ul
|
|
-35.476625550000 2 15.184795700000
|
|
-5.617676850000 2 7.592397800000
|
|
s-ul
|
|
270.009483240000 2 13.835868900000
|
|
38.767307980000 2 6.857270400000
|
|
35.476625550000 2 15.184795700000
|
|
5.617676850000 2 7.592397800000
|
|
p-ul
|
|
193.829629390000 2 12.404971000000
|
|
31.896525230000 2 6.567799500000
|
|
35.476625550000 2 15.184795700000
|
|
5.617676850000 2 7.592397800000
|
|
d-ul
|
|
79.193647000000 2 10.896925300000
|
|
13.230826740000 2 4.641164900000
|
|
35.476625550000 2 15.184795700000
|
|
5.617676850000 2 7.592397800000
|
|
*
|
|
|
|
Cd:LANL2DZ-ECP-36
|
|
LANL2DZ ECP
|
|
*
|
|
NCORE = 36 LMAX =3
|
|
f-ul
|
|
-0.061321400000 0 350.076249000000
|
|
-24.935559300000 1 81.175777800000
|
|
-87.772876500000 2 24.774781800000
|
|
-19.066503000000 2 12.576033000000
|
|
-16.190125400000 2 4.988971200000
|
|
-3.944125400000 2 1.844991000000
|
|
-0.309747600000 2 0.530949400000
|
|
s-ul
|
|
2.905010200000 0 54.578619300000
|
|
39.628919800000 1 16.008231600000
|
|
57.443579000000 2 5.276746200000
|
|
90.235116600000 2 0.973107000000
|
|
-71.713923600000 2 0.930564600000
|
|
p-ul
|
|
1.958546300000 0 41.358176600000
|
|
37.566984400000 1 12.121498200000
|
|
44.087510400000 2 3.447880600000
|
|
12.567859900000 2 0.936217500000
|
|
d-ul
|
|
2.975349900000 0 85.371049900000
|
|
24.705437300000 1 73.050078100000
|
|
218.216314300000 2 28.426288700000
|
|
118.994537000000 2 3.945015800000
|
|
-82.499967100000 2 3.534937900000
|
|
-0.241375800000 2 0.648219400000
|
|
*
|
|
|
|
Cd:MCDHF-ECP-28
|
|
Stuttgart-Koeln MCDFH ECP
|
|
*
|
|
NCORE = 28 LMAX =4
|
|
g-ul
|
|
0.000000000000 2 1.000000000000
|
|
s-ul
|
|
270.039448000000 2 13.355176000000
|
|
38.877766000000 2 7.308378000000
|
|
p-ul
|
|
64.607470000000 2 12.659728000000
|
|
129.219445000000 2 12.289639000000
|
|
10.622558000000 2 6.786176000000
|
|
21.265046000000 2 6.400743000000
|
|
d-ul
|
|
31.663965000000 2 11.161722000000
|
|
47.489216000000 2 11.219615000000
|
|
5.186200000000 2 4.537733000000
|
|
7.566063000000 2 4.335727000000
|
|
f-ul
|
|
-12.632785000000 2 11.478986000000
|
|
-16.760171000000 2 11.487027000000
|
|
*
|
|
|