mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
2133 lines
214 KiB
Plaintext
Executable File
2133 lines
214 KiB
Plaintext
Executable File
Re: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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33.013300000000 20.665800000000 12.949800000000 4.778230000000 1.085800000000 0.500025000000 0.121069000000 0.043881000000
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0.022133000000 -0.007068000000 0.027424000000 0.000000000000
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-0.161831000000 0.053052000000 -0.146831000000 0.000000000000
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0.381230000000 -0.128231000000 0.290858000000 0.000000000000
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-0.787522000000 0.285396000000 -0.580100000000 0.000000000000
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0.898081000000 -0.448781000000 1.420498000000 0.000000000000
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0.422469000000 -0.297668000000 -0.632179000000 0.000000000000
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0.017206000000 0.663473000000 -1.687503000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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8.675980000000 5.653820000000 1.406390000000 0.692056000000 0.316352000000 0.109309000000 0.038581000000
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0.139490000000 -0.041239000000 -0.065135000000 0.000000000000
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-0.356977000000 0.108345000000 0.172530000000 0.000000000000
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0.481804000000 -0.168884000000 -0.264932000000 0.000000000000
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0.511796000000 -0.238686000000 -0.474341000000 0.000000000000
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0.170818000000 0.063243000000 0.399183000000 0.000000000000
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0.009782000000 0.610221000000 0.803092000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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8.671970000000 5.441420000000 1.375080000000 0.583830000000 0.229362000000 0.080885000000
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0.017191000000 -0.020334000000 0.000000000000
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-0.066539000000 0.077539000000 0.000000000000
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0.271157000000 -0.368692000000 0.000000000000
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0.448771000000 -0.474588000000 0.000000000000
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0.377859000000 0.459995000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.553300000000
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1.000000000000
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Re: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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30.412000000000 19.014200000000 11.892100000000 7.433610000000 4.181130000000 1.168570000000 0.553977000000 0.170781000000 0.079287000000 0.033909000000
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0.022987000000 -0.007209000000 0.000819000000 -0.005936000000 0.000000000000
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-0.197636000000 0.064574000000 0.043738000000 -0.006277000000 0.000000000000
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0.581376000000 -0.196352000000 -0.177219000000 0.075473000000 0.000000000000
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-0.384004000000 0.135427000000 0.019724000000 0.051231000000 0.000000000000
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-0.600280000000 0.217554000000 0.565865000000 -0.504020000000 0.000000000000
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0.826427000000 -0.390269000000 -1.196045000000 1.625217000000 0.000000000000
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0.510229000000 -0.372336000000 -0.092601000000 -1.651189000000 0.000000000000
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0.036551000000 0.267220000000 2.263934000000 0.147906000000 0.000000000000
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-0.008766000000 0.671671000000 -1.060587000000 0.964386000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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18.348800000000 11.487700000000 5.432560000000 1.378590000000 0.688766000000 0.338083000000 0.149160000000 0.064321000000 0.027344000000
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-0.016877000000 0.004608000000 0.007369000000 0.015034000000 0.000000000000
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0.092915000000 -0.026872000000 -0.043714000000 -0.083784000000 0.000000000000
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-0.291401000000 0.088971000000 0.146320000000 0.280486000000 0.000000000000
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0.498227000000 -0.179481000000 -0.300963000000 -0.834265000000 0.000000000000
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0.479607000000 -0.211105000000 -0.400002000000 -0.420223000000 0.000000000000
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0.175292000000 -0.004378000000 0.190090000000 1.710444000000 0.000000000000
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0.017341000000 0.382205000000 0.760495000000 -0.301156000000 0.000000000000
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0.001348000000 0.543854000000 0.256256000000 -0.792080000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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13.824800000000 8.635860000000 5.396950000000 1.494320000000 0.713479000000 0.324910000000 0.139836000000 0.055553000000
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-0.001014000000 0.001441000000 -0.000892000000 0.000000000000
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0.020069000000 -0.023302000000 0.031826000000 0.000000000000
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-0.070926000000 0.081392000000 -0.128956000000 0.000000000000
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0.213634000000 -0.282622000000 0.689118000000 0.000000000000
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0.374096000000 -0.484435000000 0.253011000000 0.000000000000
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0.369118000000 0.077230000000 -1.106868000000 0.000000000000
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0.232499000000 0.633958000000 0.162561000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.933900000000 0.293900000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.736800000000
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1.000000000000
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Re: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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82.360200000000 51.468600000000 32.160300000000 20.066000000000 12.462200000000 7.518000000000 4.150680000000 1.964340000000 1.227000000000 0.657153000000 0.338702000000 0.144120000000 0.064971000000 0.029514000000
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0.000636000000 -0.000125000000 -0.000439000000 -0.000908000000 -0.002152000000 0.000000000000
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-0.006437000000 0.001603000000 0.000978000000 0.007407000000 0.014333000000 0.000000000000
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0.046242000000 -0.013644000000 0.012063000000 -0.045936000000 -0.067981000000 0.000000000000
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-0.227496000000 0.072880000000 -0.101378000000 0.220360000000 0.277363000000 0.000000000000
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0.549874000000 -0.184168000000 0.281256000000 -0.555624000000 -0.655032000000 0.000000000000
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-0.320377000000 0.112634000000 -0.151617000000 0.375176000000 0.378698000000 0.000000000000
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-0.637871000000 0.231994000000 -0.463969000000 0.712958000000 1.066568000000 0.000000000000
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0.026999000000 -0.014796000000 0.062371000000 0.159034000000 0.614017000000 0.000000000000
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0.693086000000 -0.310709000000 0.650305000000 -2.945185000000 -7.861456000000 0.000000000000
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0.543526000000 -0.371629000000 1.145348000000 0.892009000000 11.729739000000 0.000000000000
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0.115535000000 -0.079599000000 -1.331435000000 3.369561000000 -6.945857000000 0.000000000000
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0.004646000000 0.439158000000 -1.342510000000 -3.175585000000 0.030898000000 0.000000000000
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0.000707000000 0.612206000000 1.060904000000 0.106008000000 3.080536000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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32.469000000000 20.297000000000 12.694100000000 5.286970000000 1.420240000000 0.734301000000 0.381046000000 0.197146000000 0.095225000000 0.045908000000 0.021767000000
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0.002945000000 -0.000638000000 -0.001049000000 -0.003023000000 0.001318000000 0.000000000000
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-0.025688000000 0.006707000000 0.011053000000 0.023934000000 -0.025290000000 0.000000000000
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0.085752000000 -0.024415000000 -0.040298000000 -0.078360000000 0.109710000000 0.000000000000
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-0.282471000000 0.086431000000 0.143343000000 0.275299000000 -0.462951000000 0.000000000000
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0.464142000000 -0.166919000000 -0.285364000000 -0.765950000000 2.339746000000 0.000000000000
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0.473053000000 -0.201405000000 -0.365076000000 -0.594363000000 -2.226648000000 0.000000000000
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0.202092000000 -0.060441000000 -0.003200000000 1.498264000000 -1.108191000000 0.000000000000
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0.031937000000 0.222441000000 0.609932000000 0.373074000000 2.695721000000 0.000000000000
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0.004808000000 0.457674000000 0.479008000000 -0.898317000000 -0.982842000000 0.000000000000
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-0.000290000000 0.392761000000 0.069361000000 -0.247921000000 -0.424441000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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47.738200000000 15.036000000000 9.387590000000 5.160980000000 1.602750000000 0.834315000000 0.420726000000 0.204755000000 0.095706000000 0.041903000000
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0.000042000000 -0.000047000000 -0.000067000000 0.000954000000 0.000000000000
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-0.001252000000 0.001303000000 0.000325000000 -0.014577000000 0.000000000000
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0.014440000000 -0.015796000000 0.018198000000 0.066865000000 0.000000000000
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-0.067612000000 0.076603000000 -0.117844000000 -0.230291000000 0.000000000000
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0.171795000000 -0.220365000000 0.530613000000 1.250967000000 0.000000000000
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0.313864000000 -0.446831000000 0.505254000000 -0.551588000000 0.000000000000
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0.342870000000 -0.148070000000 -0.778401000000 -1.439677000000 0.000000000000
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0.265563000000 0.427747000000 -0.569528000000 1.712507000000 0.000000000000
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0.135558000000 0.497300000000 0.633348000000 -0.265499000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.232700000000 0.489700000000 0.194500000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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1.222200000000 0.413300000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.808700000000
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1.000000000000
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Re: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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202.712000000000 83.128700000000 51.671400000000 32.247000000000 20.130600000000 12.574700000000 7.384520000000 4.172860000000 2.607110000000 1.287640000000 0.717662000000 0.400567000000 0.232329000000 0.112756000000 0.055178000000 0.026695000000
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-0.000018000000 0.000000000000 0.000018000000 -0.000031000000 0.000235000000 0.003465000000 0.000000000000
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0.000808000000 -0.000163000000 -0.000550000000 0.000894000000 -0.003267000000 -0.053789000000 0.000000000000
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-0.007097000000 0.001844000000 0.004280000000 -0.006749000000 0.010955000000 0.226793000000 0.000000000000
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0.047982000000 -0.014465000000 -0.027613000000 0.043453000000 -0.000366000000 -0.554573000000 0.000000000000
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-0.230526000000 0.074601000000 0.134007000000 -0.214521000000 -0.143173000000 0.890307000000 0.000000000000
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0.536255000000 -0.180800000000 -0.322986000000 0.528854000000 0.439738000000 -1.048135000000 0.000000000000
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-0.306517000000 0.109933000000 0.209776000000 -0.353248000000 -0.119476000000 2.412288000000 0.000000000000
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-0.627200000000 0.225053000000 0.362091000000 -0.677547000000 -1.311876000000 -7.573662000000 0.000000000000
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-0.008621000000 0.004964000000 0.096115000000 -0.151875000000 -0.155726000000 8.146928000000 0.000000000000
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0.640581000000 -0.291334000000 -0.749816000000 2.451975000000 6.528681000000 2.943829000000 0.000000000000
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0.557987000000 -0.338466000000 -0.864899000000 0.438475000000 -7.612968000000 -17.332022000000 0.000000000000
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0.165275000000 -0.180594000000 0.181102000000 -4.007256000000 -1.232514000000 23.083887000000 0.000000000000
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0.017295000000 0.140291000000 1.612140000000 0.693615000000 7.271492000000 -13.587967000000 0.000000000000
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0.002580000000 0.501799000000 0.438704000000 2.705075000000 -4.179434000000 1.085911000000 0.000000000000
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0.000291000000 0.503099000000 -1.048950000000 -0.879567000000 -0.575905000000 3.316474000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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47.953300000000 29.945700000000 18.702400000000 11.681800000000 7.296360000000 4.531730000000 1.600020000000 0.885921000000 0.473037000000 0.235848000000 0.111181000000 0.051563000000 0.023542000000
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-0.000276000000 0.000066000000 0.000097000000 -0.000021000000 0.004425000000 0.009502000000 0.000000000000
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0.004049000000 -0.001103000000 -0.001769000000 0.002263000000 -0.019464000000 -0.054185000000 0.000000000000
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-0.033389000000 0.009710000000 0.015930000000 -0.025633000000 0.022263000000 0.197623000000 0.000000000000
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0.134939000000 -0.040739000000 -0.067289000000 0.115209000000 0.069396000000 -0.560520000000 0.000000000000
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0.348548000000 -0.121146000000 -0.205223000000 0.506852000000 2.034930000000 -4.602334000000 0.000000000000
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0.480257000000 -0.195770000000 -0.353670000000 0.910329000000 -0.589211000000 8.043957000000 0.000000000000
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0.292002000000 -0.123067000000 -0.174006000000 -1.000977000000 -2.786213000000 -5.886954000000 0.000000000000
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0.067426000000 0.147665000000 0.515827000000 -1.059732000000 2.860009000000 1.258462000000 0.000000000000
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0.004569000000 0.446136000000 0.595824000000 0.914450000000 -0.449856000000 1.558730000000 0.000000000000
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0.001003000000 0.451764000000 0.116327000000 0.378707000000 -0.674575000000 -1.424499000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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35.730900000000 16.051500000000 9.965910000000 5.028170000000 1.742760000000 1.045200000000 0.607784000000 0.329400000000 0.167987000000 0.081653000000 0.037267000000
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0.000099000000 -0.000091000000 0.000173000000 0.000650000000 -0.001943000000 0.000000000000
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-0.001502000000 0.001457000000 -0.000306000000 -0.006702000000 0.012054000000 0.000000000000
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0.012210000000 -0.013071000000 -0.014710000000 0.037103000000 0.010586000000 0.000000000000
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-0.067139000000 0.075826000000 0.118522000000 -0.194270000000 -0.288136000000 0.000000000000
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0.121676000000 -0.150858000000 -0.371935000000 0.747367000000 2.564412000000 0.000000000000
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0.215801000000 -0.313956000000 -0.545717000000 0.806319000000 -2.759000000000 0.000000000000
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0.289470000000 -0.329043000000 0.067426000000 -1.928538000000 -0.651370000000 0.000000000000
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0.294600000000 0.060218000000 0.890082000000 0.100847000000 2.796895000000 0.000000000000
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0.217537000000 0.478446000000 0.173784000000 1.367299000000 -1.829411000000 0.000000000000
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0.102285000000 0.410469000000 -0.645282000000 -0.565460000000 -0.037411000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.475700000000 0.689500000000 0.322200000000 0.150500000000
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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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1.730100000000 0.709500000000 0.290900000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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1.343400000000 0.502300000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.069400000000
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1.000000000000
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Re:aug-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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5 5 4 2
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9 8 7 2
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33.013300000000 20.665800000000 12.949800000000 4.778230000000 1.085800000000 0.500025000000 0.121069000000 0.043881000000 0.015900000000
|
|
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0.022133000000 -0.007068000000 0.027424000000 0.000000000000 0.000000000000
|
|
-0.161831000000 0.053052000000 -0.146831000000 0.000000000000 0.000000000000
|
|
0.381230000000 -0.128231000000 0.290858000000 0.000000000000 0.000000000000
|
|
-0.787522000000 0.285396000000 -0.580100000000 0.000000000000 0.000000000000
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|
0.898081000000 -0.448781000000 1.420498000000 0.000000000000 0.000000000000
|
|
0.422469000000 -0.297668000000 -0.632179000000 0.000000000000 0.000000000000
|
|
0.017206000000 0.663473000000 -1.687503000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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|
8.675980000000 5.653820000000 1.406390000000 0.692056000000 0.316352000000 0.109309000000 0.038581000000 0.013600000000
|
|
|
|
0.139490000000 -0.041239000000 -0.065135000000 0.000000000000 0.000000000000
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|
-0.356977000000 0.108345000000 0.172530000000 0.000000000000 0.000000000000
|
|
0.481804000000 -0.168884000000 -0.264932000000 0.000000000000 0.000000000000
|
|
0.511796000000 -0.238686000000 -0.474341000000 0.000000000000 0.000000000000
|
|
0.170818000000 0.063243000000 0.399183000000 0.000000000000 0.000000000000
|
|
0.009782000000 0.610221000000 0.803092000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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|
8.671970000000 5.441420000000 1.375080000000 0.583830000000 0.229362000000 0.080885000000 0.028500000000
|
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|
0.017191000000 -0.020334000000 0.000000000000 0.000000000000
|
|
-0.066539000000 0.077539000000 0.000000000000 0.000000000000
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0.271157000000 -0.368692000000 0.000000000000 0.000000000000
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0.448771000000 -0.474588000000 0.000000000000 0.000000000000
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0.377859000000 0.459995000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.553300000000 0.212600000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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Re:aug-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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6 6 5 3 2
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11 10 9 3 2
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30.412000000000 19.014200000000 11.892100000000 7.433610000000 4.181130000000 1.168570000000 0.553977000000 0.170781000000 0.079287000000 0.033909000000 0.014500000000
|
|
|
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0.022987000000 -0.007209000000 0.000819000000 -0.005936000000 0.000000000000 0.000000000000
|
|
-0.197636000000 0.064574000000 0.043738000000 -0.006277000000 0.000000000000 0.000000000000
|
|
0.581376000000 -0.196352000000 -0.177219000000 0.075473000000 0.000000000000 0.000000000000
|
|
-0.384004000000 0.135427000000 0.019724000000 0.051231000000 0.000000000000 0.000000000000
|
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-0.600280000000 0.217554000000 0.565865000000 -0.504020000000 0.000000000000 0.000000000000
|
|
0.826427000000 -0.390269000000 -1.196045000000 1.625217000000 0.000000000000 0.000000000000
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0.510229000000 -0.372336000000 -0.092601000000 -1.651189000000 0.000000000000 0.000000000000
|
|
0.036551000000 0.267220000000 2.263934000000 0.147906000000 0.000000000000 0.000000000000
|
|
-0.008766000000 0.671671000000 -1.060587000000 0.964386000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
18.348800000000 11.487700000000 5.432560000000 1.378590000000 0.688766000000 0.338083000000 0.149160000000 0.064321000000 0.027344000000 0.011600000000
|
|
|
|
-0.016877000000 0.004608000000 0.007369000000 0.015034000000 0.000000000000 0.000000000000
|
|
0.092915000000 -0.026872000000 -0.043714000000 -0.083784000000 0.000000000000 0.000000000000
|
|
-0.291401000000 0.088971000000 0.146320000000 0.280486000000 0.000000000000 0.000000000000
|
|
0.498227000000 -0.179481000000 -0.300963000000 -0.834265000000 0.000000000000 0.000000000000
|
|
0.479607000000 -0.211105000000 -0.400002000000 -0.420223000000 0.000000000000 0.000000000000
|
|
0.175292000000 -0.004378000000 0.190090000000 1.710444000000 0.000000000000 0.000000000000
|
|
0.017341000000 0.382205000000 0.760495000000 -0.301156000000 0.000000000000 0.000000000000
|
|
0.001348000000 0.543854000000 0.256256000000 -0.792080000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.824800000000 8.635860000000 5.396950000000 1.494320000000 0.713479000000 0.324910000000 0.139836000000 0.055553000000 0.022100000000
|
|
|
|
-0.001014000000 0.001441000000 -0.000892000000 0.000000000000 0.000000000000
|
|
0.020069000000 -0.023302000000 0.031826000000 0.000000000000 0.000000000000
|
|
-0.070926000000 0.081392000000 -0.128956000000 0.000000000000 0.000000000000
|
|
0.213634000000 -0.282622000000 0.689118000000 0.000000000000 0.000000000000
|
|
0.374096000000 -0.484435000000 0.253011000000 0.000000000000 0.000000000000
|
|
0.369118000000 0.077230000000 -1.106868000000 0.000000000000 0.000000000000
|
|
0.232499000000 0.633958000000 0.162561000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.933900000000 0.293900000000 0.106800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.736800000000 0.287600000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Re: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
|
|
|
|
82.360200000000 51.468600000000 32.160300000000 20.066000000000 12.462200000000 7.518000000000 4.150680000000 1.964340000000 1.227000000000 0.657153000000 0.338702000000 0.144120000000 0.064971000000 0.029514000000 0.013400000000
|
|
|
|
0.000636000000 -0.000125000000 -0.000439000000 -0.000908000000 -0.002152000000 0.000000000000 0.000000000000
|
|
-0.006437000000 0.001603000000 0.000978000000 0.007407000000 0.014333000000 0.000000000000 0.000000000000
|
|
0.046242000000 -0.013644000000 0.012063000000 -0.045936000000 -0.067981000000 0.000000000000 0.000000000000
|
|
-0.227496000000 0.072880000000 -0.101378000000 0.220360000000 0.277363000000 0.000000000000 0.000000000000
|
|
0.549874000000 -0.184168000000 0.281256000000 -0.555624000000 -0.655032000000 0.000000000000 0.000000000000
|
|
-0.320377000000 0.112634000000 -0.151617000000 0.375176000000 0.378698000000 0.000000000000 0.000000000000
|
|
-0.637871000000 0.231994000000 -0.463969000000 0.712958000000 1.066568000000 0.000000000000 0.000000000000
|
|
0.026999000000 -0.014796000000 0.062371000000 0.159034000000 0.614017000000 0.000000000000 0.000000000000
|
|
0.693086000000 -0.310709000000 0.650305000000 -2.945185000000 -7.861456000000 0.000000000000 0.000000000000
|
|
0.543526000000 -0.371629000000 1.145348000000 0.892009000000 11.729739000000 0.000000000000 0.000000000000
|
|
0.115535000000 -0.079599000000 -1.331435000000 3.369561000000 -6.945857000000 0.000000000000 0.000000000000
|
|
0.004646000000 0.439158000000 -1.342510000000 -3.175585000000 0.030898000000 0.000000000000 0.000000000000
|
|
0.000707000000 0.612206000000 1.060904000000 0.106008000000 3.080536000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
32.469000000000 20.297000000000 12.694100000000 5.286970000000 1.420240000000 0.734301000000 0.381046000000 0.197146000000 0.095225000000 0.045908000000 0.021767000000 0.010300000000
|
|
|
|
0.002945000000 -0.000638000000 -0.001049000000 -0.003023000000 0.001318000000 0.000000000000 0.000000000000
|
|
-0.025688000000 0.006707000000 0.011053000000 0.023934000000 -0.025290000000 0.000000000000 0.000000000000
|
|
0.085752000000 -0.024415000000 -0.040298000000 -0.078360000000 0.109710000000 0.000000000000 0.000000000000
|
|
-0.282471000000 0.086431000000 0.143343000000 0.275299000000 -0.462951000000 0.000000000000 0.000000000000
|
|
0.464142000000 -0.166919000000 -0.285364000000 -0.765950000000 2.339746000000 0.000000000000 0.000000000000
|
|
0.473053000000 -0.201405000000 -0.365076000000 -0.594363000000 -2.226648000000 0.000000000000 0.000000000000
|
|
0.202092000000 -0.060441000000 -0.003200000000 1.498264000000 -1.108191000000 0.000000000000 0.000000000000
|
|
0.031937000000 0.222441000000 0.609932000000 0.373074000000 2.695721000000 0.000000000000 0.000000000000
|
|
0.004808000000 0.457674000000 0.479008000000 -0.898317000000 -0.982842000000 0.000000000000 0.000000000000
|
|
-0.000290000000 0.392761000000 0.069361000000 -0.247921000000 -0.424441000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
47.738200000000 15.036000000000 9.387590000000 5.160980000000 1.602750000000 0.834315000000 0.420726000000 0.204755000000 0.095706000000 0.041903000000 0.018300000000
|
|
|
|
0.000042000000 -0.000047000000 -0.000067000000 0.000954000000 0.000000000000 0.000000000000
|
|
-0.001252000000 0.001303000000 0.000325000000 -0.014577000000 0.000000000000 0.000000000000
|
|
0.014440000000 -0.015796000000 0.018198000000 0.066865000000 0.000000000000 0.000000000000
|
|
-0.067612000000 0.076603000000 -0.117844000000 -0.230291000000 0.000000000000 0.000000000000
|
|
0.171795000000 -0.220365000000 0.530613000000 1.250967000000 0.000000000000 0.000000000000
|
|
0.313864000000 -0.446831000000 0.505254000000 -0.551588000000 0.000000000000 0.000000000000
|
|
0.342870000000 -0.148070000000 -0.778401000000 -1.439677000000 0.000000000000 0.000000000000
|
|
0.265563000000 0.427747000000 -0.569528000000 1.712507000000 0.000000000000 0.000000000000
|
|
0.135558000000 0.497300000000 0.633348000000 -0.265499000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.232700000000 0.489700000000 0.194500000000 0.072800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.222200000000 0.413300000000 0.162800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.808700000000 0.325700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Re: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
|
|
|
|
202.712000000000 83.128700000000 51.671400000000 32.247000000000 20.130600000000 12.574700000000 7.384520000000 4.172860000000 2.607110000000 1.287640000000 0.717662000000 0.400567000000 0.232329000000 0.112756000000 0.055178000000 0.026695000000 0.012900000000
|
|
|
|
-0.000018000000 0.000000000000 0.000018000000 -0.000031000000 0.000235000000 0.003465000000 0.000000000000 0.000000000000
|
|
0.000808000000 -0.000163000000 -0.000550000000 0.000894000000 -0.003267000000 -0.053789000000 0.000000000000 0.000000000000
|
|
-0.007097000000 0.001844000000 0.004280000000 -0.006749000000 0.010955000000 0.226793000000 0.000000000000 0.000000000000
|
|
0.047982000000 -0.014465000000 -0.027613000000 0.043453000000 -0.000366000000 -0.554573000000 0.000000000000 0.000000000000
|
|
-0.230526000000 0.074601000000 0.134007000000 -0.214521000000 -0.143173000000 0.890307000000 0.000000000000 0.000000000000
|
|
0.536255000000 -0.180800000000 -0.322986000000 0.528854000000 0.439738000000 -1.048135000000 0.000000000000 0.000000000000
|
|
-0.306517000000 0.109933000000 0.209776000000 -0.353248000000 -0.119476000000 2.412288000000 0.000000000000 0.000000000000
|
|
-0.627200000000 0.225053000000 0.362091000000 -0.677547000000 -1.311876000000 -7.573662000000 0.000000000000 0.000000000000
|
|
-0.008621000000 0.004964000000 0.096115000000 -0.151875000000 -0.155726000000 8.146928000000 0.000000000000 0.000000000000
|
|
0.640581000000 -0.291334000000 -0.749816000000 2.451975000000 6.528681000000 2.943829000000 0.000000000000 0.000000000000
|
|
0.557987000000 -0.338466000000 -0.864899000000 0.438475000000 -7.612968000000 -17.332022000000 0.000000000000 0.000000000000
|
|
0.165275000000 -0.180594000000 0.181102000000 -4.007256000000 -1.232514000000 23.083887000000 0.000000000000 0.000000000000
|
|
0.017295000000 0.140291000000 1.612140000000 0.693615000000 7.271492000000 -13.587967000000 0.000000000000 0.000000000000
|
|
0.002580000000 0.501799000000 0.438704000000 2.705075000000 -4.179434000000 1.085911000000 0.000000000000 0.000000000000
|
|
0.000291000000 0.503099000000 -1.048950000000 -0.879567000000 -0.575905000000 3.316474000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
47.953300000000 29.945700000000 18.702400000000 11.681800000000 7.296360000000 4.531730000000 1.600020000000 0.885921000000 0.473037000000 0.235848000000 0.111181000000 0.051563000000 0.023542000000 0.010700000000
|
|
|
|
-0.000276000000 0.000066000000 0.000097000000 -0.000021000000 0.004425000000 0.009502000000 0.000000000000 0.000000000000
|
|
0.004049000000 -0.001103000000 -0.001769000000 0.002263000000 -0.019464000000 -0.054185000000 0.000000000000 0.000000000000
|
|
-0.033389000000 0.009710000000 0.015930000000 -0.025633000000 0.022263000000 0.197623000000 0.000000000000 0.000000000000
|
|
0.134939000000 -0.040739000000 -0.067289000000 0.115209000000 0.069396000000 -0.560520000000 0.000000000000 0.000000000000
|
|
-0.140111000000 0.044620000000 0.074017000000 -0.126821000000 -0.049983000000 0.761559000000 0.000000000000 0.000000000000
|
|
-0.202465000000 0.060764000000 0.100915000000 -0.198136000000 -0.512224000000 0.203963000000 0.000000000000 0.000000000000
|
|
0.348548000000 -0.121146000000 -0.205223000000 0.506852000000 2.034930000000 -4.602334000000 0.000000000000 0.000000000000
|
|
0.480257000000 -0.195770000000 -0.353670000000 0.910329000000 -0.589211000000 8.043957000000 0.000000000000 0.000000000000
|
|
0.292002000000 -0.123067000000 -0.174006000000 -1.000977000000 -2.786213000000 -5.886954000000 0.000000000000 0.000000000000
|
|
0.067426000000 0.147665000000 0.515827000000 -1.059732000000 2.860009000000 1.258462000000 0.000000000000 0.000000000000
|
|
0.004569000000 0.446136000000 0.595824000000 0.914450000000 -0.449856000000 1.558730000000 0.000000000000 0.000000000000
|
|
0.001003000000 0.451764000000 0.116327000000 0.378707000000 -0.674575000000 -1.424499000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
35.730900000000 16.051500000000 9.965910000000 5.028170000000 1.742760000000 1.045200000000 0.607784000000 0.329400000000 0.167987000000 0.081653000000 0.037267000000 0.017000000000
|
|
|
|
0.000099000000 -0.000091000000 0.000173000000 0.000650000000 -0.001943000000 0.000000000000 0.000000000000
|
|
-0.001502000000 0.001457000000 -0.000306000000 -0.006702000000 0.012054000000 0.000000000000 0.000000000000
|
|
0.012210000000 -0.013071000000 -0.014710000000 0.037103000000 0.010586000000 0.000000000000 0.000000000000
|
|
-0.067139000000 0.075826000000 0.118522000000 -0.194270000000 -0.288136000000 0.000000000000 0.000000000000
|
|
0.121676000000 -0.150858000000 -0.371935000000 0.747367000000 2.564412000000 0.000000000000 0.000000000000
|
|
0.215801000000 -0.313956000000 -0.545717000000 0.806319000000 -2.759000000000 0.000000000000 0.000000000000
|
|
0.289470000000 -0.329043000000 0.067426000000 -1.928538000000 -0.651370000000 0.000000000000 0.000000000000
|
|
0.294600000000 0.060218000000 0.890082000000 0.100847000000 2.796895000000 0.000000000000 0.000000000000
|
|
0.217537000000 0.478446000000 0.173784000000 1.367299000000 -1.829411000000 0.000000000000 0.000000000000
|
|
0.102285000000 0.410469000000 -0.645282000000 -0.565460000000 -0.037411000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.475700000000 0.689500000000 0.322200000000 0.150500000000 0.056000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.730100000000 0.709500000000 0.290900000000 0.111800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.343400000000 0.502300000000 0.198300000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.069400000000 0.482200000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Re:aug-cc-pwCVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 5 3
|
|
10 9 8 3
|
|
|
|
33.013300000000 20.665800000000 12.949800000000 4.778230000000 1.549900000000 1.085800000000 0.500025000000 0.121069000000 0.043881000000 0.015900000000
|
|
|
|
0.000000000000 0.022133000000 0.027424000000 -0.007068000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.161831000000 -0.146831000000 0.053052000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.381230000000 0.290858000000 -0.128231000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.787522000000 -0.580100000000 0.285396000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.898081000000 1.420498000000 -0.448781000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.422469000000 -0.632179000000 -0.297668000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.017206000000 -1.687503000000 0.663473000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.675980000000 5.653820000000 1.790000000000 1.406390000000 0.692056000000 0.316352000000 0.109309000000 0.038581000000 0.013600000000
|
|
|
|
0.000000000000 0.139490000000 -0.065135000000 -0.041239000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.356977000000 0.172530000000 0.108345000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.481804000000 -0.264932000000 -0.168884000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.511796000000 -0.474341000000 -0.238686000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.170818000000 0.399183000000 0.063243000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.009782000000 0.803092000000 0.610221000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.671970000000 5.441420000000 1.413000000000 1.375080000000 0.583830000000 0.229362000000 0.080885000000 0.028500000000
|
|
|
|
0.000000000000 -0.020334000000 0.017191000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.077539000000 -0.066539000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.368692000000 0.271157000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.474588000000 0.448771000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.459995000000 0.377859000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.440000000000 0.553300000000 0.212600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Re: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
|
|
|
|
30.412000000000 19.014200000000 11.892100000000 7.433610000000 4.181130000000 1.577400000000 1.168570000000 0.987900000000 0.553977000000 0.170781000000 0.079287000000 0.033909000000 0.014500000000
|
|
|
|
0.000000000000 0.000000000000 0.022987000000 0.000819000000 -0.007209000000 -0.005936000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.197636000000 0.043738000000 0.064574000000 -0.006277000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.581376000000 -0.177219000000 -0.196352000000 0.075473000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.384004000000 0.019724000000 0.135427000000 0.051231000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.600280000000 0.565865000000 0.217554000000 -0.504020000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.826427000000 -1.196045000000 -0.390269000000 1.625217000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.510229000000 -0.092601000000 -0.372336000000 -1.651189000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.036551000000 2.263934000000 0.267220000000 0.147906000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.008766000000 -1.060587000000 0.671671000000 0.964386000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
18.348800000000 11.487700000000 5.432560000000 2.075200000000 1.378590000000 0.798500000000 0.688766000000 0.338083000000 0.149160000000 0.064321000000 0.027344000000 0.011600000000
|
|
|
|
0.000000000000 0.000000000000 -0.016877000000 0.007369000000 0.015034000000 0.004608000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.092915000000 -0.043714000000 -0.083784000000 -0.026872000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.291401000000 0.146320000000 0.280486000000 0.088971000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.498227000000 -0.300963000000 -0.834265000000 -0.179481000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.479607000000 -0.400002000000 -0.420223000000 -0.211105000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.175292000000 0.190090000000 1.710444000000 -0.004378000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.017341000000 0.760495000000 -0.301156000000 0.382205000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001348000000 0.256256000000 -0.792080000000 0.543854000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.824800000000 8.635860000000 5.396950000000 2.579700000000 1.494320000000 0.788700000000 0.713479000000 0.324910000000 0.139836000000 0.055553000000 0.022100000000
|
|
|
|
0.000000000000 0.000000000000 -0.001014000000 -0.000892000000 0.001441000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.020069000000 0.031826000000 -0.023302000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.070926000000 -0.128956000000 0.081392000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.213634000000 0.689118000000 -0.282622000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.374096000000 0.253011000000 -0.484435000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.369118000000 -1.106868000000 0.077230000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.232499000000 0.162561000000 0.633958000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.654300000000 0.808800000000 0.293900000000 0.106800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.887100000000 0.736800000000 0.287600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Re: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
|
|
|
|
82.360200000000 51.468600000000 32.160300000000 20.066000000000 12.462200000000 7.518000000000 4.150680000000 1.964340000000 1.227000000000 0.789500000000 0.657153000000 0.493900000000 0.338702000000 0.144120000000 0.064971000000 0.029514000000 0.013400000000
|
|
|
|
0.000000000000 0.000636000000 0.000000000000 -0.000439000000 -0.000908000000 -0.000125000000 -0.002152000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.006437000000 0.000000000000 0.000978000000 0.007407000000 0.001603000000 0.014333000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.046242000000 0.000000000000 0.012063000000 -0.045936000000 -0.013644000000 -0.067981000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.227496000000 0.000000000000 -0.101378000000 0.220360000000 0.072880000000 0.277363000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.549874000000 0.000000000000 0.281256000000 -0.555624000000 -0.184168000000 -0.655032000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.320377000000 0.000000000000 -0.151617000000 0.375176000000 0.112634000000 0.378698000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.637871000000 0.000000000000 -0.463969000000 0.712958000000 0.231994000000 1.066568000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.026999000000 0.000000000000 0.062371000000 0.159034000000 -0.014796000000 0.614017000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.693086000000 0.000000000000 0.650305000000 -2.945185000000 -0.310709000000 -7.861456000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.543526000000 0.000000000000 1.145348000000 0.892009000000 -0.371629000000 11.729739000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.115535000000 0.000000000000 -1.331435000000 3.369561000000 -0.079599000000 -6.945857000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.004646000000 0.000000000000 -1.342510000000 -3.175585000000 0.439158000000 0.030898000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000707000000 0.000000000000 1.060904000000 0.106008000000 0.612206000000 3.080536000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
32.469000000000 20.297000000000 12.694100000000 5.286970000000 1.984000000000 1.420240000000 1.240000000000 0.734301000000 0.381046000000 0.197146000000 0.095225000000 0.045908000000 0.021767000000 0.010300000000
|
|
|
|
0.000000000000 0.000000000000 0.002945000000 -0.001049000000 -0.003023000000 0.001318000000 -0.000638000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.025688000000 0.011053000000 0.023934000000 -0.025290000000 0.006707000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.085752000000 -0.040298000000 -0.078360000000 0.109710000000 -0.024415000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.282471000000 0.143343000000 0.275299000000 -0.462951000000 0.086431000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.464142000000 -0.285364000000 -0.765950000000 2.339746000000 -0.166919000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.473053000000 -0.365076000000 -0.594363000000 -2.226648000000 -0.201405000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.202092000000 -0.003200000000 1.498264000000 -1.108191000000 -0.060441000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.031937000000 0.609932000000 0.373074000000 2.695721000000 0.222441000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.004808000000 0.479008000000 -0.898317000000 -0.982842000000 0.457674000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000290000000 0.069361000000 -0.247921000000 -0.424441000000 0.392761000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
47.738200000000 15.036000000000 9.387590000000 5.160980000000 2.857600000000 1.602750000000 1.019200000000 0.834315000000 0.420726000000 0.204755000000 0.095706000000 0.041903000000 0.018300000000
|
|
|
|
0.000000000000 0.000000000000 0.000042000000 0.000954000000 -0.000067000000 -0.000047000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.001252000000 -0.014577000000 0.000325000000 0.001303000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.014440000000 0.066865000000 0.018198000000 -0.015796000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.067612000000 -0.230291000000 -0.117844000000 0.076603000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.171795000000 1.250967000000 0.530613000000 -0.220365000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.313864000000 -0.551588000000 0.505254000000 -0.446831000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.342870000000 -1.439677000000 -0.778401000000 -0.148070000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.265563000000 1.712507000000 -0.569528000000 0.427747000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.135558000000 -0.265499000000 0.633348000000 0.497300000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.844000000000 0.979300000000 0.520100000000 0.194500000000 0.072800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.213700000000 1.049700000000 0.413300000000 0.162800000000
|
|
|
|
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
|
|
|
|
2.007800000000 0.808700000000 0.325700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Re: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
|
|
|
|
202.712000000000 83.128700000000 51.671400000000 32.247000000000 20.130600000000 12.574700000000 7.384520000000 5.173500000000 4.172860000000 3.020300000000 2.607110000000 1.287640000000 0.717662000000 0.400567000000 0.232329000000 0.112756000000 0.055178000000 0.026695000000 0.012900000000
|
|
|
|
0.000000000000 0.000000000000 -0.000018000000 -0.000031000000 0.000018000000 0.000000000000 0.000235000000 0.003465000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000808000000 0.000894000000 -0.000550000000 -0.000163000000 -0.003267000000 -0.053789000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.007097000000 -0.006749000000 0.004280000000 0.001844000000 0.010955000000 0.226793000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.047982000000 0.043453000000 -0.027613000000 -0.014465000000 -0.000366000000 -0.554573000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.230526000000 -0.214521000000 0.134007000000 0.074601000000 -0.143173000000 0.890307000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.536255000000 0.528854000000 -0.322986000000 -0.180800000000 0.439738000000 -1.048135000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.306517000000 -0.353248000000 0.209776000000 0.109933000000 -0.119476000000 2.412288000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.627200000000 -0.677547000000 0.362091000000 0.225053000000 -1.311876000000 -7.573662000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.008621000000 -0.151875000000 0.096115000000 0.004964000000 -0.155726000000 8.146928000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.640581000000 2.451975000000 -0.749816000000 -0.291334000000 6.528681000000 2.943829000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.557987000000 0.438475000000 -0.864899000000 -0.338466000000 -7.612968000000 -17.332022000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.165275000000 -4.007256000000 0.181102000000 -0.180594000000 -1.232514000000 23.083887000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.017295000000 0.693615000000 1.612140000000 0.140291000000 7.271492000000 -13.587967000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002580000000 2.705075000000 0.438704000000 0.501799000000 -4.179434000000 1.085911000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000291000000 -0.879567000000 -1.048950000000 0.503099000000 -0.575905000000 3.316474000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
47.953300000000 29.945700000000 18.702400000000 11.681800000000 7.296360000000 4.808400000000 4.531730000000 3.007300000000 1.600020000000 0.885921000000 0.473037000000 0.235848000000 0.111181000000 0.051563000000 0.023542000000 0.010700000000
|
|
|
|
0.000000000000 0.000000000000 -0.000276000000 0.000097000000 -0.000021000000 0.004425000000 0.000066000000 0.009502000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.004049000000 -0.001769000000 0.002263000000 -0.019464000000 -0.001103000000 -0.054185000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.033389000000 0.015930000000 -0.025633000000 0.022263000000 0.009710000000 0.197623000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.134939000000 -0.067289000000 0.115209000000 0.069396000000 -0.040739000000 -0.560520000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.140111000000 0.074017000000 -0.126821000000 -0.049983000000 0.044620000000 0.761559000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.202465000000 0.100915000000 -0.198136000000 -0.512224000000 0.060764000000 0.203963000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.348548000000 -0.205223000000 0.506852000000 2.034930000000 -0.121146000000 -4.602334000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.480257000000 -0.353670000000 0.910329000000 -0.589211000000 -0.195770000000 8.043957000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.292002000000 -0.174006000000 -1.000977000000 -2.786213000000 -0.123067000000 -5.886954000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.067426000000 0.515827000000 -1.059732000000 2.860009000000 0.147665000000 1.258462000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.004569000000 0.595824000000 0.914450000000 -0.449856000000 0.446136000000 1.558730000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001003000000 0.116327000000 0.378707000000 -0.674575000000 0.451764000000 -1.424499000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
35.730900000000 16.051500000000 9.965910000000 5.028170000000 4.172500000000 2.609900000000 1.742760000000 1.045200000000 0.607784000000 0.329400000000 0.167987000000 0.081653000000 0.037267000000 0.017000000000
|
|
|
|
0.000000000000 0.000000000000 0.000099000000 0.000650000000 0.000173000000 -0.001943000000 -0.000091000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.001502000000 -0.006702000000 -0.000306000000 0.012054000000 0.001457000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.012210000000 0.037103000000 -0.014710000000 0.010586000000 -0.013071000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.067139000000 -0.194270000000 0.118522000000 -0.288136000000 0.075826000000 0.000000000000 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 0.121676000000 0.747367000000 -0.371935000000 2.564412000000 -0.150858000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.215801000000 0.806319000000 -0.545717000000 -2.759000000000 -0.313956000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.289470000000 -1.928538000000 0.067426000000 -0.651370000000 -0.329043000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.294600000000 0.100847000000 0.890082000000 2.796895000000 0.060218000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.217537000000 1.367299000000 0.173784000000 -1.829411000000 0.478446000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.102285000000 -0.565460000000 -0.645282000000 -0.037411000000 0.410469000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.357500000000 1.310300000000 0.728300000000 0.404800000000 0.150500000000 0.056000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.574100000000 1.395900000000 0.756900000000 0.290900000000 0.111800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.400000000000 1.272700000000 0.502300000000 0.198300000000
|
|
|
|
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
|
|
|
|
2.371700000000 1.069400000000 0.482200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Re:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 3 2
|
|
7 6 5
|
|
|
|
14.781862000000 12.324075000000 5.509859728400 0.988741046870 0.428333120300 0.122968045330 0.043949851581
|
|
|
|
-1.139519388500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.937142112100 0.000000000000 0.000000000000 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
|
|
|
|
7.404005000000 6.350206000000 1.331171345500 0.626596005470 0.259227186960 0.048300000000
|
|
|
|
0.545109378650 0.000000000000 0.000000000000
|
|
-0.760960565360 0.000000000000 0.000000000000
|
|
0.532522767650 0.000000000000 0.000000000000
|
|
0.514830450400 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.061627491600 1.848794328600 0.787020484290 0.320698431720 0.118927429800
|
|
|
|
-0.076667295205 0.000000000000
|
|
0.180674952150 0.000000000000
|
|
0.451607669370 0.000000000000
|
|
0.432612362657 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Re:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 3 2 1
|
|
7 6 5 1
|
|
|
|
14.781862000000 12.324075000000 5.509859728400 0.988741046870 0.428333120300 0.122968045330 0.043949851581
|
|
|
|
-1.139519388500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.937142112100 0.000000000000 0.000000000000 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
|
|
|
|
7.404005000000 6.350206000000 1.331171345500 0.626596005470 0.259227186960 0.048300000000
|
|
|
|
0.545109378650 0.000000000000 0.000000000000
|
|
-0.760960565360 0.000000000000 0.000000000000
|
|
0.532522767650 0.000000000000 0.000000000000
|
|
0.514830450400 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.061627491600 1.848794328600 0.787020484290 0.320698431720 0.118927429800
|
|
|
|
-0.076667295205 0.000000000000
|
|
0.180674952150 0.000000000000
|
|
0.451607669370 0.000000000000
|
|
0.432612362657 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.489890000000
|
|
|
|
1.000000000000
|
|
|
|
Re:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 3 1
|
|
8 7 6 1
|
|
|
|
30.000000000000 27.000000000000 13.078045684000 5.035271286100 1.048270643800 0.477087734130 0.122258572550 0.044007400609
|
|
|
|
0.317807178110 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.464923213320 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.457236413050 0.000000000000 0.000000000000 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
|
|
|
|
18.000000000000 12.318606250000 5.371923450500 1.350664674800 0.662128168080 0.310713851930 0.070000000000
|
|
|
|
-0.026890962397 0.000000000000 0.000000000000 0.000000000000
|
|
0.099711498502 0.000000000000 0.000000000000 0.000000000000
|
|
-0.292893981450 0.000000000000 0.000000000000 0.000000000000
|
|
0.514663014340 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
|
|
|
|
7.735287767200 6.094944361000 1.387110549700 0.623240278540 0.265173285470 0.103210968490
|
|
|
|
0.083901798556 0.000000000000 0.000000000000
|
|
-0.177222587340 0.000000000000 0.000000000000
|
|
0.552382596920 0.000000000000 0.000000000000
|
|
0.919801112390 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.489890000000
|
|
|
|
1.000000000000
|
|
|
|
Re:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 4 3 2 1
|
|
8 7 6 2 1
|
|
|
|
30.000000000000 27.000000000000 13.078045684000 5.035271286100 1.048270643800 0.477087734130 0.122258572550 0.044007400609
|
|
|
|
0.317807178110 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.464923213320 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.457236413050 0.000000000000 0.000000000000 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
|
|
|
|
18.000000000000 12.318606250000 5.371923450500 1.350664674800 0.662128168080 0.310713851930 0.070000000000
|
|
|
|
-0.026890962397 0.000000000000 0.000000000000 0.000000000000
|
|
0.099711498502 0.000000000000 0.000000000000 0.000000000000
|
|
-0.292893981450 0.000000000000 0.000000000000 0.000000000000
|
|
0.514663014340 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
|
|
|
|
7.735287767200 6.094944361000 1.387110549700 0.623240278540 0.265173285470 0.103210968490
|
|
|
|
0.083901798556 0.000000000000 0.000000000000
|
|
-0.177222587340 0.000000000000 0.000000000000
|
|
0.552382596920 0.000000000000 0.000000000000
|
|
0.919801112390 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.943860000000 0.300180000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.624220000000
|
|
|
|
1.000000000000
|
|
|
|
Re:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 3 1
|
|
10 8 6 3 1
|
|
|
|
24.000000000000 18.204262749000 14.048192487000 9.516678695400 4.171466798100 1.194421397600 0.567554477970 0.175338548680 0.082014250464 0.034607892740
|
|
|
|
0.269680471630 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.355937862300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.900370975900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.756269640150 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
18.000000000000 12.318606250000 5.371923450500 1.350664674800 0.662128168080 0.310713851930 0.108000000000 0.045000000000
|
|
|
|
-0.026890962397 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.099711498502 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.292893981450 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.514663014340 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
|
|
|
|
7.735287767200 6.094944361000 1.387110549700 0.623240278540 0.265173285470 0.103210968490
|
|
|
|
0.083901798556 0.000000000000 0.000000000000 0.000000000000
|
|
-0.177222587340 0.000000000000 0.000000000000 0.000000000000
|
|
0.552382596920 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.240600000000 0.489890000000 0.193450000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.624220000000
|
|
|
|
1.000000000000
|
|
|
|
Re:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 4 2
|
|
10 8 6 4 2
|
|
|
|
24.000000000000 18.204262749000 14.048192487000 9.516678695400 4.171466798100 1.194421397600 0.567554477970 0.175338548680 0.082014250464 0.034607892740
|
|
|
|
0.269680471630 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.355937862300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.900370975900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.756269640150 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
18.000000000000 12.318606250000 5.371923450500 1.350664674800 0.662128168080 0.310713851930 0.108000000000 0.045000000000
|
|
|
|
-0.026890962397 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.099711498502 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.292893981450 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.514663014340 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
|
|
|
|
7.735287767200 6.094944361000 1.387110549700 0.623240278540 0.265173285470 0.103210968490
|
|
|
|
0.083901798556 0.000000000000 0.000000000000 0.000000000000
|
|
-0.177222587340 0.000000000000 0.000000000000 0.000000000000
|
|
0.552382596920 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.240600000000 0.489890000000 0.193450000000 0.076390000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.037580000000 0.350900000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Re:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 2 1
|
|
7 7 5 1
|
|
|
|
14.781862000000 12.324075000000 5.509859728400 0.988741046870 0.428333120300 0.122968045330 0.043949851581
|
|
|
|
-1.139519388500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.937142112100 0.000000000000 0.000000000000 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
|
|
|
|
7.404005000000 6.350206000000 1.331171345500 0.626596005470 0.259227186960 0.042000000000 0.111900000000
|
|
|
|
0.545109378650 0.000000000000 0.000000000000 0.000000000000
|
|
-0.760960565360 0.000000000000 0.000000000000 0.000000000000
|
|
0.532522767650 0.000000000000 0.000000000000 0.000000000000
|
|
0.514830450400 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
|
|
|
|
4.061627491600 1.848794328600 0.787020484290 0.320698431720 0.118927429800
|
|
|
|
-0.076667295205 0.000000000000
|
|
0.180674952150 0.000000000000
|
|
0.451607669370 0.000000000000
|
|
0.432612362657 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.489890000000
|
|
|
|
1.000000000000
|
|
|
|
Re:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 3 1
|
|
8 8 6 1
|
|
|
|
30.000000000000 27.000000000000 13.078045684000 5.035271286100 1.048270643800 0.477087734130 0.122258572550 0.044007400609
|
|
|
|
0.317807178110 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.464923213320 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.457236413050 0.000000000000 0.000000000000 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
|
|
|
|
18.000000000000 12.318606250000 5.371923450500 1.350664674800 0.662128168080 0.310713851930 0.070000000000 0.029651190664
|
|
|
|
-0.026890962397 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.099711498502 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.292893981450 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.514663014340 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
|
|
|
|
7.735287767200 6.094944361000 1.387110549700 0.623240278540 0.265173285470 0.103210968490
|
|
|
|
0.083901798556 0.000000000000 0.000000000000
|
|
-0.177222587340 0.000000000000 0.000000000000
|
|
0.552382596920 0.000000000000 0.000000000000
|
|
0.919801112390 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.489890000000
|
|
|
|
1.000000000000
|
|
|
|
Re:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 5 3 2 1
|
|
8 8 6 2 1
|
|
|
|
30.000000000000 27.000000000000 13.078045684000 5.035271286100 1.048270643800 0.477087734130 0.122258572550 0.044007400609
|
|
|
|
0.317807178110 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.464923213320 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.457236413050 0.000000000000 0.000000000000 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
|
|
|
|
18.000000000000 12.318606250000 5.371923450500 1.350664674800 0.662128168080 0.310713851930 0.070000000000 0.029651190664
|
|
|
|
-0.026890962397 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.099711498502 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.292893981450 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.514663014340 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
|
|
|
|
7.735287767200 6.094944361000 1.387110549700 0.623240278540 0.265173285470 0.103210968490
|
|
|
|
0.083901798556 0.000000000000 0.000000000000
|
|
-0.177222587340 0.000000000000 0.000000000000
|
|
0.552382596920 0.000000000000 0.000000000000
|
|
0.919801112390 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.943860000000 0.300180000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.624220000000
|
|
|
|
1.000000000000
|
|
|
|
Re:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 6 4 3 1
|
|
10 9 6 3 1
|
|
|
|
24.000000000000 18.204262749000 14.048192487000 9.516678695400 4.171466798100 1.194421397600 0.567554477970 0.175338548680 0.082014250464 0.034607892740
|
|
|
|
0.269680471630 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.355937862300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.900370975900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.756269640150 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
18.000000000000 12.318606250000 5.371923450500 1.350664674800 0.662128168080 0.310713851930 0.108000000000 0.045000000000 0.021930251666
|
|
|
|
-0.026890962397 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.099711498502 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.292893981450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.514663014340 0.000000000000 0.000000000000 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
|
|
|
|
7.735287767200 6.094944361000 1.387110549700 0.623240278540 0.265173285470 0.103210968490
|
|
|
|
0.083901798556 0.000000000000 0.000000000000 0.000000000000
|
|
-0.177222587340 0.000000000000 0.000000000000 0.000000000000
|
|
0.552382596920 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.240600000000 0.489890000000 0.193450000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.624220000000
|
|
|
|
1.000000000000
|
|
|
|
Re:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 6 4 4 2
|
|
10 9 6 4 2
|
|
|
|
24.000000000000 18.204262749000 14.048192487000 9.516678695400 4.171466798100 1.194421397600 0.567554477970 0.175338548680 0.082014250464 0.034607892740
|
|
|
|
0.269680471630 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.355937862300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.900370975900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.756269640150 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
18.000000000000 12.318606250000 5.371923450500 1.350664674800 0.662128168080 0.310713851930 0.108000000000 0.045000000000 0.021930251666
|
|
|
|
-0.026890962397 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.099711498502 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.292893981450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.514663014340 0.000000000000 0.000000000000 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
|
|
|
|
7.735287767200 6.094944361000 1.387110549700 0.623240278540 0.265173285470 0.103210968490
|
|
|
|
0.083901798556 0.000000000000 0.000000000000 0.000000000000
|
|
-0.177222587340 0.000000000000 0.000000000000 0.000000000000
|
|
0.552382596920 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.240600000000 0.489890000000 0.193450000000 0.076390000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.037580000000 0.350900000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Re:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 3 2
|
|
5 6 3
|
|
|
|
2.185000000000 1.451000000000 0.458500000000 0.231400000000 0.056600000000
|
|
|
|
-1.622373000000 1.545975200000 0.000000000000
|
|
1.993864700000 -2.075892700000 0.000000000000
|
|
0.453116600000 -1.192239600000 0.000000000000
|
|
0.000000000000 1.227286400000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.358000000000 1.271000000000 0.464400000000 0.496000000000 0.089000000000 0.028000000000
|
|
|
|
-0.231866700000 0.000000000000 0.000000000000
|
|
0.745868300000 0.000000000000 0.000000000000
|
|
0.463268600000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.131137000000 0.000000000000
|
|
0.000000000000 1.050367100000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.116000000000 0.426700000000 0.137800000000
|
|
|
|
0.468988800000 0.000000000000
|
|
0.620959100000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Re:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 7 6 3 2
|
|
8 7 6 5 4
|
|
|
|
5.153491810000 3.681065580000 2.629332560000 1.497582300000 0.611848500000 0.412804330000 0.210867500000 0.089167100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.266738660000 3.662069900000 2.602765350000 1.459377960000 0.527320350000 0.356847190000 0.105469290000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.629960610000 2.592829010000 1.280562320000 0.603893430000 0.401632730000 0.180568340000
|
|
|
|
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
|
|
|
|
4.903866770000 2.208796230000 1.094193400000 0.571551000000 0.239367870000
|
|
|
|
-0.543988010000 0.000000000000 0.000000000000
|
|
2.005063210000 0.000000000000 0.000000000000
|
|
0.496983670000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.378701340000 1.779378970000 0.629834520000 0.306321280000
|
|
|
|
-0.176469670000 0.000000000000
|
|
2.591319300000 0.000000000000
|
|
0.214838790000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Re:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 8 7 5 3 1
|
|
8 8 7 5 3 1
|
|
|
|
5.356910000000 3.312270000000 2.358340000000 1.541350000000 0.690232000000 0.410541000000 0.205239000000 0.098409400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.402250000000 5.229250000000 3.231670000000 1.887180000000 1.100970000000 0.298023000000 0.204425000000 0.093073500000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.760110000000 5.205050000000 2.283310000000 1.330620000000 0.575818000000 0.362080000000 0.177087000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
5.707520000000 2.465810000000 1.301100000000 0.538954000000 0.200926000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.911930000000 0.975217000000 0.301896000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.983285000000
|
|
|
|
1.000000000000
|
|
|
|
Re:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 8 7 5 3 2
|
|
8 8 7 5 3 2
|
|
|
|
5.356910000000 3.312270000000 2.358340000000 1.541350000000 0.690232000000 0.410541000000 0.189831000000 0.095422600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.627540000000 4.329190000000 2.854840000000 1.950290000000 0.951679000000 0.465631000000 0.254181000000 0.125146000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.542630000000 4.848580000000 2.370760000000 1.458610000000 0.558407000000 0.384611000000 0.160825000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
6.118690000000 2.147870000000 1.143070000000 0.605875000000 0.222452000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.651350000000 0.692269000000 0.264616000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.698770000000 0.825067000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Re:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 8 7 5 4 3 1
|
|
8 8 7 5 4 3 1
|
|
|
|
5.356910000000 3.312270000000 2.358340000000 1.541350000000 0.690232000000 0.410541000000 0.184576000000 0.091695300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.712430000000 5.406750000000 3.285360000000 2.073760000000 0.987628000000 0.449233000000 0.237804000000 0.107244000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.356440000000 4.689750000000 2.405680000000 1.370430000000 0.511996000000 0.376961000000 0.163323000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
6.215840000000 1.955240000000 1.121560000000 0.483428000000 0.276451000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.847440000000 0.973613000000 0.528545000000 0.250155000000
|
|
|
|
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
|
|
|
|
2.130760000000 1.298970000000 0.560234000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.121200000000
|
|
|
|
1.000000000000
|
|
|
|
Re: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
|
|
|
|
3.966230000000 3.357690000000 2.667660000000 1.759970000000 0.859305000000 0.443844000000 0.258557000000 0.111777000000 0.061143400000 0.032566000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.551820000000 4.320560000000 2.803400000000 1.552660000000 0.930163000000 0.441897000000 0.214189000000 0.113831000000 0.041424500000
|
|
|
|
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
|
|
|
|
5.799370000000 4.717390000000 3.273300000000 1.444840000000 0.870746000000 0.411213000000 0.270115000000 0.154447000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.246630000000 2.854080000000 1.793570000000 1.086330000000 0.554695000000 0.269331000000 0.131693000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
7.102350000000 2.157610000000 1.214540000000 0.485512000000 0.284022000000
|
|
|
|
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
|
|
|
|
3.603220000000 1.933960000000 0.849829000000 0.381922000000 0.208599000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.735320000000 0.641608000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Re:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 9 8 5 3 1
|
|
9 9 8 5 3 1
|
|
|
|
5.356910000000 3.312270000000 2.358340000000 1.541350000000 0.690232000000 0.410541000000 0.205239000000 0.098409400000 0.005312650000
|
|
|
|
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
|
|
|
|
8.402250000000 5.229250000000 3.231670000000 1.887180000000 1.100970000000 0.298023000000 0.204425000000 0.093073500000 0.048242900000
|
|
|
|
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
|
|
|
|
8.760110000000 5.205050000000 2.283310000000 1.330620000000 0.575818000000 0.362080000000 0.177087000000 0.073612300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.707520000000 2.465810000000 1.301100000000 0.538954000000 0.200926000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.911930000000 0.975217000000 0.301896000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.983285000000
|
|
|
|
1.000000000000
|
|
|
|
Re:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 9 8 5 3 2
|
|
9 9 8 5 3 2
|
|
|
|
5.356910000000 3.312270000000 2.358340000000 1.541350000000 0.690232000000 0.410541000000 0.189831000000 0.095422600000 0.005178050000
|
|
|
|
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
|
|
|
|
7.627540000000 4.329190000000 2.854840000000 1.950290000000 0.951679000000 0.465631000000 0.254181000000 0.125146000000 0.084740400000
|
|
|
|
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
|
|
|
|
8.542630000000 4.848580000000 2.370760000000 1.458610000000 0.558407000000 0.384611000000 0.160825000000 0.014711400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.118690000000 2.147870000000 1.143070000000 0.605875000000 0.222452000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.651350000000 0.692269000000 0.264616000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.698770000000 0.825067000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Re:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
9 9 8 5 4 3 1
|
|
9 9 8 5 4 3 1
|
|
|
|
5.356910000000 3.312270000000 2.358340000000 1.541350000000 0.690232000000 0.410541000000 0.184576000000 0.091695300000 0.005178050000
|
|
|
|
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
|
|
|
|
9.712430000000 5.406750000000 3.285360000000 2.073760000000 0.987628000000 0.449233000000 0.237804000000 0.107244000000 0.084740400000
|
|
|
|
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
|
|
|
|
8.356440000000 4.689750000000 2.405680000000 1.370430000000 0.511996000000 0.376961000000 0.163323000000 0.014711400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.215840000000 1.955240000000 1.121560000000 0.483428000000 0.276451000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.847440000000 0.973613000000 0.528545000000 0.250155000000
|
|
|
|
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
|
|
|
|
2.130760000000 1.298970000000 0.560234000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.121200000000
|
|
|
|
1.000000000000
|
|
|
|
Re:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
11 10 9 7 5 5 2
|
|
11 10 9 7 5 5 2
|
|
|
|
3.966230000000 3.357690000000 2.667660000000 1.759970000000 0.859305000000 0.443844000000 0.258557000000 0.111777000000 0.061143400000 0.032566000000 0.005178070000
|
|
|
|
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
|
|
|
|
6.551820000000 4.320560000000 2.803400000000 1.552660000000 0.930163000000 0.441897000000 0.214189000000 0.113831000000 0.041424500000 0.018704800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.799370000000 4.717390000000 3.273300000000 1.444840000000 0.870746000000 0.411213000000 0.270115000000 0.154447000000 0.014768200000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.246630000000 2.854080000000 1.793570000000 1.086330000000 0.554695000000 0.269331000000 0.131693000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
7.102350000000 2.157610000000 1.214540000000 0.485512000000 0.284022000000
|
|
|
|
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
|
|
|
|
3.603220000000 1.933960000000 0.849829000000 0.381922000000 0.208599000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.735320000000 0.641608000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Re:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
11 9 9 7 4 3 2
|
|
13 12 11 9 5 3 2
|
|
|
|
35.144314100000 21.687272700000 13.383199600000 8.258850900000 5.096634100000 3.145219600000 1.940982700000 1.197829600000 0.739214800000 0.456192300000 0.281531200000 0.173742400000 0.107222300000
|
|
|
|
0.014774567200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.120676774900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.992581900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
57.807965700000 32.104586300000 17.830132300000 9.902601500000 5.499844700000 3.054619300000 1.696557000000 0.942288000000 0.523361600000 0.290684700000 0.161452100000 0.089673800000
|
|
|
|
0.003021904000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.023903891400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.186828118700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.982097106300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
34.724939400000 19.285148700000 10.710580000000 5.948541500000 3.303805700000 1.834949000000 1.019149800000 0.566051000000 0.314394900000 0.174621200000 0.096988200000
|
|
|
|
0.024082314800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.183845251000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.982660147700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
18.833300300000 9.994959800000 5.304507100000 2.814901400000 1.421284400000 0.682805400000 0.362351700000 0.182961100000 0.097094600000
|
|
|
|
0.110860009200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.063927466200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.991777867000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
5.006255600000 2.381416700000 1.168865500000 0.584880600000 0.294576000000
|
|
|
|
0.123380541200 0.000000000000 0.000000000000 0.000000000000
|
|
-0.657630107900 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.743168812100 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.191691128700 1.224709163500 0.684363100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.828554117600 0.841613400000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Re: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
|
|
|
|
25.304948000000 15.261134300000 9.341645000000 5.495085100000 3.106275800000 1.901413400000 1.118478500000 0.585192900000 0.255953200000 0.133915800000 0.078774000000
|
|
|
|
0.000000000000 0.480513100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -2.686585100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 5.825449000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -4.367399400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-3.309276500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 3.428586200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.510162500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.697201400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.223102300000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.042633700000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.020827400000
|
|
|
|
2.203334100000 1.022594900000 0.481304000000 0.228471600000 0.108763800000
|
|
|
|
-0.042004600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.102682200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.051470700000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.002430800000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.020492200000
|
|
|
|
6.409634600000 2.340235900000 0.842448000000 0.300733700000 0.107056500000
|
|
|
|
-0.007507700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.022802500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.014446800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.013202600000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000546300000
|
|
|
|
5.917995000000 1.908395300000 0.624311700000
|
|
|
|
0.002718900000 0.000000000000
|
|
-0.017636500000 0.000000000000
|
|
0.000000000000 0.009423600000
|
|
|
|
1.857338800000 0.834813800000 0.381350000000
|
|
|
|
0.004159300000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002114600000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000598000000
|
|
|
|
Re:def2-ECP-60
|
|
Stuttgart-Koeln ECP
|
|
*
|
|
NCORE = 60 LMAX =3
|
|
f-ul
|
|
16.449852270000 2 2.508650590000
|
|
s-ul
|
|
1038.951572260000 2 14.099305100000
|
|
29.561738300000 2 7.049652500000
|
|
-16.449852270000 2 2.508650590000
|
|
p-ul
|
|
339.543509650000 2 10.107716900000
|
|
24.913696460000 2 5.053858300000
|
|
-16.449852270000 2 2.508650590000
|
|
d-ul
|
|
111.699652750000 2 6.848617940000
|
|
12.624329270000 2 3.424308970000
|
|
-16.449852270000 2 2.508650590000
|
|
*
|
|
|
|
Re:LANL2DZ-ECP-60
|
|
LANL2DZ ECP
|
|
*
|
|
NCORE = 60 LMAX =4
|
|
g-ul
|
|
-0.149710400000 1 1833.814383600000
|
|
-1669.255578100000 2 414.058945600000
|
|
-346.666112900000 2 59.034954000000
|
|
-96.668489200000 2 11.917709400000
|
|
-11.073856700000 2 3.653176400000
|
|
-0.579855200000 2 1.276418400000
|
|
s-ul
|
|
3.149710400000 0 247.002308500000
|
|
45.296996900000 1 631.719576700000
|
|
1116.427958500000 2 249.280044100000
|
|
793.641906500000 2 84.294731500000
|
|
318.209919300000 2 23.040791200000
|
|
586.310502500000 2 4.299711100000
|
|
-475.690416400000 2 4.097439000000
|
|
p-ul
|
|
2.149710400000 0 193.689772600000
|
|
64.229573600000 1 56.930839400000
|
|
218.850460700000 2 18.722760200000
|
|
344.418916800000 2 3.734002000000
|
|
-260.472726700000 2 3.512748300000
|
|
d-ul
|
|
3.149710400000 0 126.234082400000
|
|
46.571486800000 1 80.709082600000
|
|
304.383459500000 2 42.552971400000
|
|
157.158965200000 2 13.407449400000
|
|
48.570121100000 2 3.690422800000
|
|
f-ul
|
|
3.956961000000 0 112.778645900000
|
|
52.358678100000 1 56.781596800000
|
|
236.034082400000 2 28.583196600000
|
|
116.578726600000 2 8.573415800000
|
|
11.105053000000 2 2.089272100000
|
|
*
|
|
|
|
Re:MCDHF-ECP-60
|
|
Stuttgart-Koeln MCDFH ECP
|
|
*
|
|
NCORE = 60 LMAX =5
|
|
h-ul
|
|
0.000000000000 2 1.000000000000
|
|
s-ul
|
|
421.970300000000 2 12.163814000000
|
|
50.134439000000 2 7.107595000000
|
|
p-ul
|
|
88.481910000000 2 9.684597000000
|
|
176.787220000000 2 9.476214000000
|
|
10.434338000000 2 7.668066000000
|
|
20.458743000000 2 5.055156000000
|
|
d-ul
|
|
43.162431000000 2 6.509888000000
|
|
64.767759000000 2 6.091216000000
|
|
5.340301000000 2 4.164006000000
|
|
8.243332000000 2 4.407379000000
|
|
f-ul
|
|
7.244543000000 2 2.562658000000
|
|
9.659266000000 2 2.521549000000
|
|
g-ul
|
|
-7.974940000000 2 4.034599000000
|
|
-9.882736000000 2 4.009628000000
|
|
*
|
|
|