Au:cc-pVDZ-PP Peterson's correlation consistent ECP basis set 4 0 1 2 3 4 4 3 1 8 7 6 1 38.000800000000 23.972500000000 15.218200000000 5.539990000000 1.385510000000 0.642461000000 0.156496000000 0.054910000000 0.020009000000 -0.005304000000 0.032340000000 0.000000000000 -0.151679000000 0.046318000000 -0.171762000000 0.000000000000 0.363960000000 -0.119940000000 0.339503000000 0.000000000000 -0.821326000000 0.304062000000 -0.746179000000 0.000000000000 0.936641000000 -0.494501000000 1.917498000000 0.000000000000 0.423527000000 -0.255516000000 -1.129931000000 0.000000000000 0.016250000000 0.609163000000 -1.366284000000 0.000000000000 -0.000978000000 0.597767000000 1.442391000000 1.000000000000 10.309200000000 6.627650000000 1.674470000000 0.801116000000 0.346879000000 0.122701000000 0.042428000000 0.128217000000 -0.035885000000 -0.077242000000 0.000000000000 -0.353790000000 0.102890000000 0.222611000000 0.000000000000 0.566211000000 -0.200988000000 -0.495353000000 0.000000000000 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0.000000000000 0.000000000000 1.000000000000 Au:aug-cc-pVTZ-PP Peterson's correlation consistent ECP basis set 5 0 1 2 3 4 6 6 5 3 2 11 10 9 3 2 36.012600000000 22.564500000000 14.162000000000 8.854870000000 5.060720000000 1.474050000000 0.704913000000 0.217787000000 0.097408000000 0.041214000000 0.017400000000 0.019029000000 -0.006777000000 0.003909000000 -0.011914000000 0.000000000000 0.000000000000 -0.167800000000 0.060008000000 0.033760000000 0.133069000000 0.000000000000 0.000000000000 0.496677000000 -0.183328000000 -0.166060000000 -0.434287000000 0.000000000000 0.000000000000 -0.266256000000 0.114719000000 -0.051789000000 0.170157000000 0.000000000000 0.000000000000 -0.699898000000 0.248822000000 0.795023000000 1.064756000000 0.000000000000 0.000000000000 0.873108000000 -0.437671000000 -1.805927000000 -4.005536000000 0.000000000000 0.000000000000 0.502582000000 -0.331108000000 0.561239000000 4.402832000000 0.000000000000 0.000000000000 0.032196000000 0.274181000000 1.878427000000 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2.449643000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.331178000000 0.032605000000 -1.209424000000 -0.119904000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.238278000000 0.486965000000 -0.097586000000 -1.345808000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.112673000000 0.397197000000 0.632627000000 0.474717000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.021686000000 0.101790000000 0.278838000000 0.492767000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 2.577400000000 1.493500000000 0.865400000000 0.338400000000 0.132300000000 1.000000000000 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 3.036800000000 1.577500000000 0.701800000000 0.312200000000 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 2.747700000000 1.267200000000 0.584400000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 Au: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 2324.040000000000 917.020000000000 99.309100000000 61.757600000000 38.372200000000 23.962900000000 14.851800000000 7.974800000000 6.315600000000 4.797900000000 3.947200000000 1.762450000000 1.092730000000 0.630558000000 0.322050000000 0.150028000000 0.070759000000 0.033387000000 0.015800000000 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-0.202324000000 -0.776642000000 -1.415319000000 -5.674397000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.268013000000 0.220378000000 -0.738404000000 1.166861000000 0.485667000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.186875000000 0.485503000000 0.183170000000 0.770311000000 1.229852000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.081314000000 0.301647000000 0.587885000000 -0.653150000000 -0.071889000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.013419000000 0.066884000000 0.184543000000 -0.342561000000 -0.653156000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 3.574400000000 2.060000000000 1.187200000000 0.684200000000 0.273700000000 0.109500000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 3.428200000000 2.035500000000 1.208600000000 0.499600000000 0.206500000000 1.000000000000 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 3.174900000000 1.864600000000 0.810700000000 0.352500000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 3.172700000000 1.682200000000 0.891900000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 Au:def2-SV(P) Weigend and Ahlrichs' Gaussian basis set 3 0 1 2 6 3 2 7 6 5 20.115299000000 12.193477000000 6.073529436800 1.317445156900 0.585967682440 0.138754273540 0.048876985527 -0.159107193890 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.791055267780 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 8.609665000000 7.335326000000 1.657529636500 0.781593102160 0.323848406610 0.054000000000 0.500530185990 0.000000000000 0.000000000000 -0.726815844940 0.000000000000 0.000000000000 0.573155114170 0.000000000000 0.000000000000 0.495790688590 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 4.143949000000 3.568257000000 1.234575713000 0.481902323380 0.164906367690 -0.370995666430 0.000000000000 0.401972337620 0.000000000000 0.460019886240 0.000000000000 0.461521309579 0.000000000000 0.000000000000 1.000000000000 Au:def2-SVP Weigend and Ahlrichs' Gaussian basis set 4 0 1 2 3 6 3 2 1 7 6 5 1 20.115299000000 12.193477000000 6.073529436800 1.317445156900 0.585967682440 0.138754273540 0.048876985527 -0.159107193890 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.791055267780 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 8.609665000000 7.335326000000 1.657529636500 0.781593102160 0.323848406610 0.054000000000 0.500530185990 0.000000000000 0.000000000000 -0.726815844940 0.000000000000 0.000000000000 0.573155114170 0.000000000000 0.000000000000 0.495790688590 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 4.143949000000 3.568257000000 1.234575713000 0.481902323380 0.164906367690 -0.370995666430 0.000000000000 0.401972337620 0.000000000000 0.460019886240 0.000000000000 0.461521309579 0.000000000000 0.000000000000 1.000000000000 0.724820000000 1.000000000000 Au: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 14.746824331000 5.601724893800 1.387416244300 0.629230319570 0.140275176130 0.049379413761 0.207492311080 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.332678933940 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.383028179580 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 15.500000000000 14.000000000000 6.422736820500 1.659560168100 0.794029139930 0.351251553970 0.045000000000 0.150017118800 0.000000000000 0.000000000000 0.000000000000 -0.236098131830 0.000000000000 0.000000000000 0.000000000000 0.314588969480 0.000000000000 0.000000000000 0.000000000000 -0.572796704460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 9.552409865600 7.269888693700 1.774649678900 0.799605410550 0.332522793720 0.124451331050 0.040145559502 0.000000000000 0.000000000000 -0.093690906606 0.000000000000 0.000000000000 0.317462823170 0.000000000000 0.000000000000 0.467951924830 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.724820000000 1.000000000000 Au: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 14.746824331000 5.601724893800 1.387416244300 0.629230319570 0.140275176130 0.049379413761 0.207492311080 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.332678933940 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.383028179580 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 15.500000000000 14.000000000000 6.422736820500 1.659560168100 0.794029139930 0.351251553970 0.045000000000 0.150017118800 0.000000000000 0.000000000000 0.000000000000 -0.236098131830 0.000000000000 0.000000000000 0.000000000000 0.314588969480 0.000000000000 0.000000000000 0.000000000000 -0.572796704460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 9.552409865600 7.269888693700 1.774649678900 0.799605410550 0.332522793720 0.124451331050 0.040145559502 0.000000000000 0.000000000000 -0.093690906606 0.000000000000 0.000000000000 0.317462823170 0.000000000000 0.000000000000 0.467951924830 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 1.424690000000 0.468340000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 1.146900000000 1.000000000000 Au:def2-QZVP Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 7 5 4 3 1 9 8 6 3 1 24.200000000000 22.000000000000 20.000000000000 5.404355300100 1.453254677300 0.682942984200 0.190027553030 0.088155981740 0.037739555187 1.464500444300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -3.977019049600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 2.729803353300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 15.500000000000 14.000000000000 6.422736820500 1.659560168100 0.794029139930 0.351251553970 0.081000000000 0.025000000000 0.150017118800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.236098131830 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.314588969480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.572796704460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 8.600000000000 7.853189937900 1.765085679800 0.794822632600 0.330853963600 0.123985358010 0.153616546840 0.000000000000 0.000000000000 0.000000000000 -0.204435306630 0.000000000000 0.000000000000 0.000000000000 0.307818116070 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 1.760740000000 0.724820000000 0.298380000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 1.146900000000 1.000000000000 Au:def2-QZVPP Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 7 5 4 4 2 9 8 6 4 2 24.200000000000 22.000000000000 20.000000000000 5.404355300100 1.453254677300 0.682942984200 0.190027553030 0.088155981740 0.037739555187 1.464500444300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -3.977019049600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 2.729803353300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 15.500000000000 14.000000000000 6.422736820500 1.659560168100 0.794029139930 0.351251553970 0.081000000000 0.025000000000 0.150017118800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.236098131830 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.314588969480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.572796704460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 8.600000000000 7.853189937900 1.765085679800 0.794822632600 0.330853963600 0.123985358010 0.153616546840 0.000000000000 0.000000000000 0.000000000000 -0.204435306630 0.000000000000 0.000000000000 0.000000000000 0.307818116070 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 1.760740000000 0.724820000000 0.298380000000 0.122830000000 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 1.699170000000 0.659410000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 Au:def2-SVPD Weigend and Ahlrichs' Gaussian basis set 4 0 1 2 3 6 4 2 1 7 7 5 1 20.115299000000 12.193477000000 6.073529436800 1.317445156900 0.585967682440 0.138754273540 0.048876985527 -0.159107193890 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.791055267780 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 8.609665000000 7.335326000000 1.657529636500 0.781593102160 0.323848406610 0.054000000000 0.132200000000 0.500530185990 0.000000000000 0.000000000000 0.000000000000 -0.726815844940 0.000000000000 0.000000000000 0.000000000000 0.573155114170 0.000000000000 0.000000000000 0.000000000000 0.495790688590 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 4.143949000000 3.568257000000 1.234575713000 0.481902323380 0.164906367690 -0.370995666430 0.000000000000 0.401972337620 0.000000000000 0.460019886240 0.000000000000 0.461521309579 0.000000000000 0.000000000000 1.000000000000 0.724820000000 1.000000000000 Au: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 14.746824331000 5.601724893800 1.387416244300 0.629230319570 0.140275176130 0.049379413761 0.207492311080 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.332678933940 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.383028179580 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 15.500000000000 14.000000000000 6.422736820500 1.659560168100 0.794029139930 0.351251553970 0.045000000000 0.118017374940 0.150017118800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.236098131830 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.314588969480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.572796704460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 9.552409865600 7.269888693700 1.774649678900 0.799605410550 0.332522793720 0.124451331050 0.040145559502 0.000000000000 0.000000000000 -0.093690906606 0.000000000000 0.000000000000 0.317462823170 0.000000000000 0.000000000000 0.467951924830 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.724820000000 1.000000000000 Au: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 14.746824331000 5.601724893800 1.387416244300 0.629230319570 0.140275176130 0.049379413761 0.207492311080 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.332678933940 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.383028179580 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 15.500000000000 14.000000000000 6.422736820500 1.659560168100 0.794029139930 0.351251553970 0.045000000000 0.118017374940 0.150017118800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.236098131830 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.314588969480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.572796704460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 9.552409865600 7.269888693700 1.774649678900 0.799605410550 0.332522793720 0.124451331050 0.040145559502 0.000000000000 0.000000000000 -0.093690906606 0.000000000000 0.000000000000 0.317462823170 0.000000000000 0.000000000000 0.467951924830 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 1.424690000000 0.468340000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 1.146900000000 1.000000000000 Au:def2-QZVPD Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 7 5 4 3 1 9 8 6 3 1 24.200000000000 22.000000000000 20.000000000000 5.404355300100 1.453254677300 0.682942984200 0.190027553030 0.088155981740 0.037739555187 1.464500444300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -3.977019049600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 2.729803353300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 15.500000000000 14.000000000000 6.422736820500 1.659560168100 0.794029139930 0.351251553970 0.081000000000 0.025000000000 0.150017118800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.236098131830 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.314588969480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.572796704460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 8.600000000000 7.853189937900 1.765085679800 0.794822632600 0.330853963600 0.123985358010 0.153616546840 0.000000000000 0.000000000000 0.000000000000 -0.204435306630 0.000000000000 0.000000000000 0.000000000000 0.307818116070 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 1.760740000000 0.724820000000 0.298380000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 1.146900000000 1.000000000000 Au:def2-QZVPPD Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 7 5 4 4 2 9 8 6 4 2 24.200000000000 22.000000000000 20.000000000000 5.404355300100 1.453254677300 0.682942984200 0.190027553030 0.088155981740 0.037739555187 1.464500444300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -3.977019049600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 2.729803353300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 15.500000000000 14.000000000000 6.422736820500 1.659560168100 0.794029139930 0.351251553970 0.081000000000 0.025000000000 0.150017118800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.236098131830 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.314588969480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.572796704460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 8.600000000000 7.853189937900 1.765085679800 0.794822632600 0.330853963600 0.123985358010 0.153616546840 0.000000000000 0.000000000000 0.000000000000 -0.204435306630 0.000000000000 0.000000000000 0.000000000000 0.307818116070 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 1.760740000000 0.724820000000 0.298380000000 0.122830000000 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 1.699170000000 0.659410000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 Au:LANL2DZ Hay and Wadt's LANL2DZ Gaussian basis set 3 0 1 2 3 3 2 5 6 3 2.809000000000 1.595000000000 0.532700000000 0.282600000000 0.059800000000 -1.202155600000 1.160848100000 0.000000000000 1.674157800000 -1.864284600000 0.000000000000 0.352659300000 -1.035623000000 0.000000000000 0.000000000000 1.306439900000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 3.684000000000 1.666000000000 0.598900000000 0.683800000000 0.097700000000 0.027900000000 -0.280268100000 0.000000000000 0.000000000000 0.781839800000 0.000000000000 0.000000000000 0.480477600000 0.000000000000 0.000000000000 0.000000000000 -0.095207800000 0.000000000000 0.000000000000 1.029914700000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 1.287000000000 0.433500000000 0.139600000000 0.584427300000 0.000000000000 0.529816100000 0.000000000000 0.000000000000 1.000000000000 Au:cc-pVDZ-PP-RI Hattig's auxiliary basis set 6 0 1 2 3 4 5 8 8 6 6 4 2 8 8 6 6 4 2 7.070940000000 4.443220000000 3.001020000000 2.069820000000 1.042050000000 0.486917000000 0.227157000000 0.112863000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 10.442000000000 5.467960000000 3.153090000000 1.969940000000 0.962044000000 0.488619000000 0.250631000000 0.126713000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 4.733120000000 3.185800000000 1.860440000000 0.846996000000 0.458593000000 0.206667000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 6.915240000000 3.035500000000 1.561560000000 0.857744000000 0.367994000000 0.200023000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 1.670660000000 2.513110000000 0.642960000000 0.330323000000 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 2.467320000000 1.385380000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 Au:cc-pVTZ-PP-RI Hattig's auxiliary basis set 7 0 1 2 3 4 5 6 10 10 9 7 6 3 2 10 10 9 7 6 3 2 6.729040000000 4.255570000000 3.026950000000 1.930080000000 0.973620000000 0.390185000000 0.178639000000 0.089119600000 0.041244500000 0.024628000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 7.427370000000 4.839270000000 3.403200000000 1.793080000000 0.865804000000 0.434123000000 0.220670000000 0.127573000000 0.067176200000 0.033482400000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 4.599670000000 3.512450000000 2.618650000000 1.349020000000 0.683240000000 0.319530000000 0.189447000000 0.104591000000 0.056597500000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 6.157550000000 3.283920000000 1.985700000000 0.951210000000 0.558083000000 0.224148000000 0.092634700000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 9.222620000000 4.255580000000 2.517610000000 1.349680000000 0.573703000000 0.262937000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 3.469860000000 2.235580000000 0.902075000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 3.411640000000 1.864360000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 Au:cc-pVQZ-PP-RI Hattig's auxiliary basis set 8 0 1 2 3 4 5 6 7 11 11 10 8 7 5 3 2 11 11 10 8 7 5 3 2 10.740700000000 7.268840000000 5.285870000000 3.657800000000 2.013060000000 1.128150000000 0.640803000000 0.279905000000 0.113326000000 0.058711900000 0.031569900000 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 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1.000000000000 3.368663732700 1.645233948700 0.803521800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 2.695891536800 1.036881400000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 Au: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 28.245250500000 16.577835400000 10.147624100000 5.969190500000 3.653860700000 2.144541100000 1.261494700000 0.714693300000 0.420407800000 0.219955100000 0.096208100000 0.000000000000 0.446785100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -3.066285800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 7.795920300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -7.048283300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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0.000000000000 0.000000000000 0.000000000000 -0.060933500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.082321400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.038023700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.005815700000 6.802781000000 2.962560000000 1.308279400000 0.582648100000 0.260221600000 -0.015979500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.046439800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.026572400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.016625000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.005573700000 1.975453000000 0.815756600000 0.340812800000 -0.012460000000 0.000000000000 0.010663000000 0.000000000000 0.000000000000 0.001551400000 2.346311900000 0.895694000000 0.344212700000 0.009858700000 0.000000000000 0.000000000000 0.000000000000 0.000829400000 0.000000000000 0.000000000000 0.000000000000 0.000272400000 Au:def2-ECP-60 Stuttgart-Koeln ECP * NCORE = 60 LMAX =3 f-ul 30.490088900000 2 4.789820000000 5.171073810000 2 2.394910000000 s-ul 426.846679200000 2 13.205100000000 37.007082850000 2 6.602550000000 -30.490088900000 2 4.789820000000 -5.171073810000 2 2.394910000000 p-ul 261.199580380000 2 10.452020000000 26.962496040000 2 5.226010000000 -30.490088900000 2 4.789820000000 -5.171073810000 2 2.394910000000 d-ul 124.790665610000 2 7.851100000000 16.300725730000 2 3.925550000000 -30.490088900000 2 4.789820000000 -5.171073810000 2 2.394910000000 * Au:LANL2DZ-ECP-60 LANL2DZ ECP * NCORE = 60 LMAX =4 g-ul -60.000000000000 1 622.628795600000 -555.529231200000 2 136.284360700000 -168.001978500000 2 33.154978100000 -63.039987500000 2 9.989489500000 -4.251668100000 2 3.048131200000 s-ul 3.000000000000 0 194.737430400000 38.602088000000 1 351.532744700000 864.837072700000 2 122.327040200000 374.993552000000 2 32.091461700000 289.791010000000 2 5.245181200000 -152.453277300000 2 4.491622300000 p-ul 2.000000000000 0 420.615880100000 73.888562500000 1 109.441781500000 326.672987200000 2 34.171428000000 126.581459100000 2 5.987975000000 d-ul 3.000000000000 0 219.266615800000 55.679314900000 1 122.729778600000 449.198733500000 2 63.106336900000 215.026909100000 2 18.368452000000 64.084099500000 2 4.497284400000 f-ul 4.000000000000 0 108.550603700000 51.806533500000 1 56.479552700000 231.218311300000 2 29.206915900000 119.004738600000 2 9.544054300000 15.342418800000 2 2.896511800000 * Au:MCDHF-ECP-60 Stuttgart-Koeln MCDFH ECP * NCORE = 60 LMAX =5 h-ul 0.000000000000 2 1.000000000000 s-ul 426.641867000000 2 13.523218000000 36.800668000000 2 6.264384000000 p-ul 87.002091000000 2 11.413867000000 174.004370000000 2 10.329215000000 8.870610000000 2 5.707424000000 17.902438000000 2 4.828165000000 d-ul 49.883655000000 2 7.430963000000 74.684549000000 2 8.321990000000 6.486227000000 2 4.609642000000 9.546821000000 2 3.511507000000 f-ul 8.791640000000 2 3.084639000000 11.658456000000 2 3.024743000000 g-ul -5.234337000000 2 3.978442000000 -6.738142000000 2 4.011491000000 *