mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
2125 lines
212 KiB
Plaintext
Executable File
2125 lines
212 KiB
Plaintext
Executable File
Pt:cc-pVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
4 4 3 1
|
|
8 7 6 1
|
|
|
|
37.375000000000 23.368500000000 14.616400000000 5.220962000000 1.326732000000 0.616321000000 0.148068000000 0.052391000000
|
|
|
|
0.015698000000 -0.004140000000 0.030304000000 0.000000000000
|
|
-0.128515000000 0.039687000000 -0.159553000000 0.000000000000
|
|
0.329996000000 -0.110063000000 0.322287000000 0.000000000000
|
|
-0.803977000000 0.300396000000 -0.746909000000 0.000000000000
|
|
0.912765000000 -0.480975000000 1.918306000000 0.000000000000
|
|
0.444426000000 -0.276997000000 -1.116446000000 0.000000000000
|
|
0.019225000000 0.621613000000 -1.383652000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.992680000000 6.383170000000 1.569650000000 0.742779000000 0.318020000000 0.114146000000 0.039863000000
|
|
|
|
0.124046000000 -0.034687000000 -0.077153000000 0.000000000000
|
|
-0.344632000000 0.099932000000 0.223494000000 0.000000000000
|
|
0.571120000000 -0.201884000000 -0.522804000000 0.000000000000
|
|
0.487356000000 -0.198459000000 -0.329898000000 0.000000000000
|
|
0.111959000000 0.123034000000 0.729773000000 0.000000000000
|
|
0.001928000000 0.595577000000 0.537288000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.412600000000 6.522660000000 1.664300000000 0.734208000000 0.297407000000 0.107599000000
|
|
|
|
0.015080000000 -0.019866000000 0.000000000000
|
|
-0.062295000000 0.079663000000 0.000000000000
|
|
0.300649000000 -0.468794000000 0.000000000000
|
|
0.453961000000 -0.405174000000 0.000000000000
|
|
0.349001000000 0.519289000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.801800000000
|
|
|
|
1.000000000000
|
|
|
|
Pt:cc-pVTZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
5 5 4 2 1
|
|
10 9 8 2 1
|
|
|
|
36.006400000000 22.499100000000 14.060900000000 8.781610000000 4.992380000000 1.383850000000 0.661617000000 0.204882000000 0.092230000000 0.039264000000
|
|
|
|
0.015603000000 -0.005678000000 0.007037000000 -0.011445000000 0.000000000000
|
|
-0.139600000000 0.050755000000 0.010525000000 0.122044000000 0.000000000000
|
|
0.399469000000 -0.150030000000 -0.085498000000 -0.375906000000 0.000000000000
|
|
-0.127744000000 0.063982000000 -0.176559000000 0.055388000000 0.000000000000
|
|
-0.751451000000 0.270411000000 0.856707000000 1.133587000000 0.000000000000
|
|
0.863327000000 -0.434657000000 -1.844210000000 -4.214919000000 0.000000000000
|
|
0.497594000000 -0.337290000000 0.601156000000 4.875941000000 0.000000000000
|
|
0.034758000000 0.281446000000 1.982293000000 -2.165936000000 0.000000000000
|
|
-0.006589000000 0.645579000000 -1.176480000000 -0.426804000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
21.598600000000 13.516000000000 5.920370000000 1.641260000000 0.831131000000 0.408430000000 0.175427000000 0.072685000000 0.029761000000
|
|
|
|
-0.012515000000 0.002960000000 0.006769000000 0.011651000000 0.000000000000
|
|
0.071570000000 -0.019110000000 -0.042940000000 -0.071522000000 0.000000000000
|
|
-0.287276000000 0.083898000000 0.189455000000 0.325964000000 0.000000000000
|
|
0.515419000000 -0.183009000000 -0.460647000000 -1.214831000000 0.000000000000
|
|
0.480461000000 -0.187884000000 -0.446335000000 0.158727000000 0.000000000000
|
|
0.167996000000 -0.001787000000 0.489684000000 1.595333000000 0.000000000000
|
|
0.015860000000 0.360671000000 0.682588000000 -0.777933000000 0.000000000000
|
|
0.000795000000 0.544921000000 0.127947000000 -0.530442000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
72.756200000000 10.474200000000 6.250900000000 1.801850000000 0.888454000000 0.415665000000 0.183080000000 0.074233000000
|
|
|
|
0.000052000000 -0.000037000000 -0.000026000000 0.000000000000
|
|
0.012626000000 -0.015789000000 0.027189000000 0.000000000000
|
|
-0.063241000000 0.078297000000 -0.130738000000 0.000000000000
|
|
0.239647000000 -0.358296000000 0.837857000000 0.000000000000
|
|
0.387672000000 -0.479325000000 0.007394000000 0.000000000000
|
|
0.351744000000 0.188407000000 -1.061259000000 0.000000000000
|
|
0.205290000000 0.578145000000 0.249005000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.304000000000 0.433700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.077200000000
|
|
|
|
1.000000000000
|
|
|
|
Pt:cc-pVQZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
6 6 5 3 2 1
|
|
14 11 10 3 2 1
|
|
|
|
103.612000000000 64.685900000000 39.840000000000 24.901100000000 14.003300000000 7.890900000000 4.845600000000 2.350120000000 1.467170000000 0.780671000000 0.394696000000 0.175323000000 0.078842000000 0.035389000000
|
|
|
|
0.000541000000 -0.000163000000 -0.000014000000 -0.000503000000 -0.014047000000 0.000000000000
|
|
-0.004282000000 0.001324000000 0.000988000000 0.001469000000 0.072505000000 0.000000000000
|
|
0.027923000000 -0.009115000000 -0.013550000000 0.010843000000 -0.189258000000 0.000000000000
|
|
-0.121542000000 0.041490000000 0.075657000000 -0.094095000000 0.249227000000 0.000000000000
|
|
0.355433000000 -0.127213000000 -0.247956000000 0.337894000000 -0.211204000000 0.000000000000
|
|
-0.153493000000 0.065028000000 0.111315000000 -0.065082000000 1.374836000000 0.000000000000
|
|
-0.725897000000 0.269505000000 0.608069000000 -1.224528000000 -4.314101000000 0.000000000000
|
|
0.009752000000 -0.018905000000 0.044424000000 0.117393000000 6.227443000000 0.000000000000
|
|
0.741929000000 -0.346267000000 -1.257913000000 4.055443000000 0.246404000000 0.000000000000
|
|
0.546383000000 -0.365179000000 -0.821419000000 -3.380185000000 -8.714017000000 0.000000000000
|
|
0.104614000000 -0.051139000000 1.727173000000 -1.535186000000 8.096177000000 0.000000000000
|
|
0.004152000000 0.407598000000 0.794617000000 2.945996000000 -2.601649000000 0.000000000000
|
|
0.002036000000 0.598299000000 -0.896285000000 -0.443439000000 -1.305206000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
37.938000000000 23.709700000000 14.823600000000 5.790460000000 1.695560000000 0.898494000000 0.479188000000 0.256592000000 0.117093000000 0.053655000000 0.024316000000
|
|
|
|
0.002288000000 -0.000311000000 -0.001122000000 -0.004167000000 0.010386000000 0.000000000000
|
|
-0.019714000000 0.004308000000 0.011081000000 0.026523000000 -0.020192000000 0.000000000000
|
|
0.068090000000 -0.017785000000 -0.041498000000 -0.079942000000 -0.042574000000 0.000000000000
|
|
-0.283457000000 0.083178000000 0.189973000000 0.347753000000 0.485391000000 0.000000000000
|
|
0.474347000000 -0.169758000000 -0.436632000000 -1.196295000000 -3.047438000000 0.000000000000
|
|
0.468556000000 -0.173813000000 -0.409223000000 -0.129169000000 3.985269000000 0.000000000000
|
|
0.199942000000 -0.070430000000 0.155011000000 1.671740000000 -0.719105000000 0.000000000000
|
|
0.037485000000 0.183631000000 0.664569000000 -0.154804000000 -1.826593000000 0.000000000000
|
|
0.004923000000 0.440730000000 0.388116000000 -0.806665000000 0.927064000000 0.000000000000
|
|
-0.000235000000 0.429789000000 0.025445000000 -0.159194000000 0.363522000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
64.451300000000 19.350900000000 12.083300000000 5.954980000000 1.917370000000 1.024970000000 0.529513000000 0.263306000000 0.125354000000 0.055811000000
|
|
|
|
0.000068000000 -0.000126000000 0.000421000000 0.000013000000 0.000000000000
|
|
-0.000504000000 0.001153000000 -0.005029000000 -0.000742000000 0.000000000000
|
|
0.008304000000 -0.011057000000 0.024306000000 -0.018988000000 0.000000000000
|
|
-0.061139000000 0.076089000000 -0.128546000000 0.191993000000 0.000000000000
|
|
0.196491000000 -0.288501000000 0.663518000000 -1.665681000000 0.000000000000
|
|
0.332524000000 -0.478758000000 0.391242000000 1.499892000000 0.000000000000
|
|
0.334592000000 -0.029010000000 -0.971229000000 0.622452000000 0.000000000000
|
|
0.240827000000 0.436501000000 -0.323945000000 -1.395275000000 0.000000000000
|
|
0.114671000000 0.439235000000 0.567081000000 0.206755000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.666000000000 0.701900000000 0.295800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.707000000000 0.616600000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.149800000000
|
|
|
|
1.000000000000
|
|
|
|
Pt:cc-pV5Z-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
7 7 6 4 3 2 1
|
|
16 13 11 4 3 2 1
|
|
|
|
413.600000000000 103.535000000000 64.124300000000 39.861500000000 24.798700000000 13.930200000000 7.801380000000 4.869910000000 2.742810000000 1.711920000000 1.015800000000 0.572573000000 0.287864000000 0.141592000000 0.067510000000 0.031887000000
|
|
|
|
0.000006000000 -0.000003000000 -0.000009000000 -0.000023000000 0.000101000000 0.000723000000 0.000000000000
|
|
0.000416000000 -0.000116000000 -0.000102000000 0.000192000000 -0.002811000000 -0.024552000000 0.000000000000
|
|
-0.003872000000 0.001168000000 0.001696000000 0.000693000000 0.011753000000 0.116543000000 0.000000000000
|
|
0.026402000000 -0.008574000000 -0.015539000000 -0.017318000000 -0.012169000000 -0.286243000000 0.000000000000
|
|
-0.119356000000 0.040712000000 0.079854000000 0.106172000000 -0.075786000000 0.382486000000 0.000000000000
|
|
0.357524000000 -0.127921000000 -0.259712000000 -0.365708000000 0.363474000000 -0.412991000000 0.000000000000
|
|
-0.164495000000 0.069226000000 0.141232000000 0.173043000000 0.218263000000 2.973061000000 0.000000000000
|
|
-0.696777000000 0.258668000000 0.547276000000 0.904765000000 -2.571931000000 -10.536096000000 0.000000000000
|
|
-0.077723000000 0.021949000000 0.170899000000 0.778837000000 0.704964000000 17.867835000000 0.000000000000
|
|
0.537515000000 -0.246689000000 -0.833609000000 -3.674807000000 8.435325000000 -8.513741000000 0.000000000000
|
|
0.616906000000 -0.341997000000 -1.237221000000 -0.281429000000 -10.777174000000 -10.888875000000 0.000000000000
|
|
0.276147000000 -0.223969000000 0.534741000000 4.383208000000 2.035481000000 16.916165000000 0.000000000000
|
|
0.031507000000 0.098571000000 1.619605000000 -1.310794000000 4.845839000000 -10.517394000000 0.000000000000
|
|
0.001873000000 0.468704000000 0.099936000000 -2.013603000000 -3.820085000000 2.423111000000 0.000000000000
|
|
0.001597000000 0.521611000000 -0.838075000000 0.816026000000 -0.199267000000 2.108397000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
393.378000000000 34.400300000000 21.484300000000 13.419400000000 8.380490000000 5.189940000000 1.858630000000 1.031530000000 0.549205000000 0.270057000000 0.124170000000 0.056265000000 0.025120000000
|
|
|
|
0.000005000000 -0.000001000000 -0.000004000000 -0.000020000000 0.000031000000 -0.000576000000 0.000000000000
|
|
0.001953000000 -0.000597000000 -0.001007000000 0.000690000000 -0.001149000000 0.105182000000 0.000000000000
|
|
-0.022570000000 0.006722000000 0.013303000000 0.009658000000 -0.014766000000 -0.551336000000 0.000000000000
|
|
0.104334000000 -0.031520000000 -0.065942000000 -0.076327000000 0.122510000000 1.558079000000 0.000000000000
|
|
-0.100218000000 0.033464000000 0.068032000000 0.058818000000 -0.088064000000 -2.488244000000 0.000000000000
|
|
-0.232240000000 0.065446000000 0.154620000000 0.327877000000 -0.639877000000 1.370684000000 0.000000000000
|
|
0.383273000000 -0.132985000000 -0.334503000000 -0.946405000000 3.365114000000 3.524031000000 0.000000000000
|
|
0.488842000000 -0.183778000000 -0.486730000000 -0.630564000000 -3.477651000000 -8.220315000000 0.000000000000
|
|
0.270170000000 -0.097910000000 0.068049000000 1.632392000000 -0.240994000000 8.197408000000 0.000000000000
|
|
0.054956000000 0.155310000000 0.676873000000 0.234170000000 2.226231000000 -4.372625000000 0.000000000000
|
|
0.003231000000 0.430586000000 0.413054000000 -0.922551000000 -1.013252000000 0.717943000000 0.000000000000
|
|
0.000714000000 0.449948000000 0.040702000000 -0.166860000000 -0.303743000000 0.561045000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
58.196800000000 20.255400000000 12.607900000000 5.879040000000 1.981860000000 1.123220000000 0.629609000000 0.345523000000 0.183711000000 0.093985000000 0.045101000000
|
|
|
|
0.000086000000 -0.000137000000 0.000475000000 0.000894000000 0.005708000000 0.000000000000
|
|
-0.000667000000 0.001094000000 -0.004580000000 -0.009328000000 -0.059265000000 0.000000000000
|
|
0.007616000000 -0.009583000000 0.020879000000 0.038874000000 0.104751000000 0.000000000000
|
|
-0.061311000000 0.075330000000 -0.127327000000 -0.228482000000 0.104932000000 0.000000000000
|
|
0.172567000000 -0.246943000000 0.580283000000 1.623382000000 -2.879446000000 0.000000000000
|
|
0.287977000000 -0.442211000000 0.525181000000 -0.964083000000 5.328578000000 0.000000000000
|
|
0.303536000000 -0.157780000000 -0.701492000000 -1.324731000000 -3.771317000000 0.000000000000
|
|
0.248030000000 0.262589000000 -0.618796000000 1.150653000000 0.270871000000 0.000000000000
|
|
0.156708000000 0.439919000000 0.162518000000 0.549226000000 1.174877000000 0.000000000000
|
|
0.063853000000 0.296839000000 0.558585000000 -0.536715000000 -0.183884000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.966600000000 0.973900000000 0.482300000000 0.238800000000
|
|
|
|
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
|
|
|
|
2.367500000000 1.022900000000 0.441900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.843600000000 0.733200000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.537000000000
|
|
|
|
1.000000000000
|
|
|
|
Pt:aug-cc-pVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 5 4 2
|
|
9 8 7 2
|
|
|
|
37.375000000000 23.368500000000 14.616400000000 5.220962000000 1.326732000000 0.616321000000 0.148068000000 0.052391000000 0.018500000000
|
|
|
|
0.015698000000 -0.004140000000 0.030304000000 0.000000000000 0.000000000000
|
|
-0.128515000000 0.039687000000 -0.159553000000 0.000000000000 0.000000000000
|
|
0.329996000000 -0.110063000000 0.322287000000 0.000000000000 0.000000000000
|
|
-0.803977000000 0.300396000000 -0.746909000000 0.000000000000 0.000000000000
|
|
0.912765000000 -0.480975000000 1.918306000000 0.000000000000 0.000000000000
|
|
0.444426000000 -0.276997000000 -1.116446000000 0.000000000000 0.000000000000
|
|
0.019225000000 0.621613000000 -1.383652000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.992680000000 6.383170000000 1.569650000000 0.742779000000 0.318020000000 0.114146000000 0.039863000000 0.013900000000
|
|
|
|
0.124046000000 -0.034687000000 -0.077153000000 0.000000000000 0.000000000000
|
|
-0.344632000000 0.099932000000 0.223494000000 0.000000000000 0.000000000000
|
|
0.571120000000 -0.201884000000 -0.522804000000 0.000000000000 0.000000000000
|
|
0.487356000000 -0.198459000000 -0.329898000000 0.000000000000 0.000000000000
|
|
0.111959000000 0.123034000000 0.729773000000 0.000000000000 0.000000000000
|
|
0.001928000000 0.595577000000 0.537288000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.412600000000 6.522660000000 1.664300000000 0.734208000000 0.297407000000 0.107599000000 0.038900000000
|
|
|
|
0.015080000000 -0.019866000000 0.000000000000 0.000000000000
|
|
-0.062295000000 0.079663000000 0.000000000000 0.000000000000
|
|
0.300649000000 -0.468794000000 0.000000000000 0.000000000000
|
|
0.453961000000 -0.405174000000 0.000000000000 0.000000000000
|
|
0.349001000000 0.519289000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.801800000000 0.335700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Pt: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
|
|
|
|
36.006400000000 22.499100000000 14.060900000000 8.781610000000 4.992380000000 1.383850000000 0.661617000000 0.204882000000 0.092230000000 0.039264000000 0.016700000000
|
|
|
|
0.015603000000 -0.005678000000 0.007037000000 -0.011445000000 0.000000000000 0.000000000000
|
|
-0.139600000000 0.050755000000 0.010525000000 0.122044000000 0.000000000000 0.000000000000
|
|
0.399469000000 -0.150030000000 -0.085498000000 -0.375906000000 0.000000000000 0.000000000000
|
|
-0.127744000000 0.063982000000 -0.176559000000 0.055388000000 0.000000000000 0.000000000000
|
|
-0.751451000000 0.270411000000 0.856707000000 1.133587000000 0.000000000000 0.000000000000
|
|
0.863327000000 -0.434657000000 -1.844210000000 -4.214919000000 0.000000000000 0.000000000000
|
|
0.497594000000 -0.337290000000 0.601156000000 4.875941000000 0.000000000000 0.000000000000
|
|
0.034758000000 0.281446000000 1.982293000000 -2.165936000000 0.000000000000 0.000000000000
|
|
-0.006589000000 0.645579000000 -1.176480000000 -0.426804000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
21.598600000000 13.516000000000 5.920370000000 1.641260000000 0.831131000000 0.408430000000 0.175427000000 0.072685000000 0.029761000000 0.012200000000
|
|
|
|
-0.012515000000 0.002960000000 0.006769000000 0.011651000000 0.000000000000 0.000000000000
|
|
0.071570000000 -0.019110000000 -0.042940000000 -0.071522000000 0.000000000000 0.000000000000
|
|
-0.287276000000 0.083898000000 0.189455000000 0.325964000000 0.000000000000 0.000000000000
|
|
0.515419000000 -0.183009000000 -0.460647000000 -1.214831000000 0.000000000000 0.000000000000
|
|
0.480461000000 -0.187884000000 -0.446335000000 0.158727000000 0.000000000000 0.000000000000
|
|
0.167996000000 -0.001787000000 0.489684000000 1.595333000000 0.000000000000 0.000000000000
|
|
0.015860000000 0.360671000000 0.682588000000 -0.777933000000 0.000000000000 0.000000000000
|
|
0.000795000000 0.544921000000 0.127947000000 -0.530442000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
72.756200000000 10.474200000000 6.250900000000 1.801850000000 0.888454000000 0.415665000000 0.183080000000 0.074233000000 0.030100000000
|
|
|
|
0.000052000000 -0.000037000000 -0.000026000000 0.000000000000 0.000000000000
|
|
0.012626000000 -0.015789000000 0.027189000000 0.000000000000 0.000000000000
|
|
-0.063241000000 0.078297000000 -0.130738000000 0.000000000000 0.000000000000
|
|
0.239647000000 -0.358296000000 0.837857000000 0.000000000000 0.000000000000
|
|
0.387672000000 -0.479325000000 0.007394000000 0.000000000000 0.000000000000
|
|
0.351744000000 0.188407000000 -1.061259000000 0.000000000000 0.000000000000
|
|
0.205290000000 0.578145000000 0.249005000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.304000000000 0.433700000000 0.166200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.077200000000 0.464300000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Pt: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
|
|
|
|
103.612000000000 64.685900000000 39.840000000000 24.901100000000 14.003300000000 7.890900000000 4.845600000000 2.350120000000 1.467170000000 0.780671000000 0.394696000000 0.175323000000 0.078842000000 0.035389000000 0.015900000000
|
|
|
|
0.000541000000 -0.000163000000 -0.000014000000 -0.000503000000 -0.014047000000 0.000000000000 0.000000000000
|
|
-0.004282000000 0.001324000000 0.000988000000 0.001469000000 0.072505000000 0.000000000000 0.000000000000
|
|
0.027923000000 -0.009115000000 -0.013550000000 0.010843000000 -0.189258000000 0.000000000000 0.000000000000
|
|
-0.121542000000 0.041490000000 0.075657000000 -0.094095000000 0.249227000000 0.000000000000 0.000000000000
|
|
0.355433000000 -0.127213000000 -0.247956000000 0.337894000000 -0.211204000000 0.000000000000 0.000000000000
|
|
-0.153493000000 0.065028000000 0.111315000000 -0.065082000000 1.374836000000 0.000000000000 0.000000000000
|
|
-0.725897000000 0.269505000000 0.608069000000 -1.224528000000 -4.314101000000 0.000000000000 0.000000000000
|
|
0.009752000000 -0.018905000000 0.044424000000 0.117393000000 6.227443000000 0.000000000000 0.000000000000
|
|
0.741929000000 -0.346267000000 -1.257913000000 4.055443000000 0.246404000000 0.000000000000 0.000000000000
|
|
0.546383000000 -0.365179000000 -0.821419000000 -3.380185000000 -8.714017000000 0.000000000000 0.000000000000
|
|
0.104614000000 -0.051139000000 1.727173000000 -1.535186000000 8.096177000000 0.000000000000 0.000000000000
|
|
0.004152000000 0.407598000000 0.794617000000 2.945996000000 -2.601649000000 0.000000000000 0.000000000000
|
|
0.002036000000 0.598299000000 -0.896285000000 -0.443439000000 -1.305206000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
37.938000000000 23.709700000000 14.823600000000 5.790460000000 1.695560000000 0.898494000000 0.479188000000 0.256592000000 0.117093000000 0.053655000000 0.024316000000 0.011000000000
|
|
|
|
0.002288000000 -0.000311000000 -0.001122000000 -0.004167000000 0.010386000000 0.000000000000 0.000000000000
|
|
-0.019714000000 0.004308000000 0.011081000000 0.026523000000 -0.020192000000 0.000000000000 0.000000000000
|
|
0.068090000000 -0.017785000000 -0.041498000000 -0.079942000000 -0.042574000000 0.000000000000 0.000000000000
|
|
-0.283457000000 0.083178000000 0.189973000000 0.347753000000 0.485391000000 0.000000000000 0.000000000000
|
|
0.474347000000 -0.169758000000 -0.436632000000 -1.196295000000 -3.047438000000 0.000000000000 0.000000000000
|
|
0.468556000000 -0.173813000000 -0.409223000000 -0.129169000000 3.985269000000 0.000000000000 0.000000000000
|
|
0.199942000000 -0.070430000000 0.155011000000 1.671740000000 -0.719105000000 0.000000000000 0.000000000000
|
|
0.037485000000 0.183631000000 0.664569000000 -0.154804000000 -1.826593000000 0.000000000000 0.000000000000
|
|
0.004923000000 0.440730000000 0.388116000000 -0.806665000000 0.927064000000 0.000000000000 0.000000000000
|
|
-0.000235000000 0.429789000000 0.025445000000 -0.159194000000 0.363522000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
64.451300000000 19.350900000000 12.083300000000 5.954980000000 1.917370000000 1.024970000000 0.529513000000 0.263306000000 0.125354000000 0.055811000000 0.024800000000
|
|
|
|
0.000068000000 -0.000126000000 0.000421000000 0.000013000000 0.000000000000 0.000000000000
|
|
-0.000504000000 0.001153000000 -0.005029000000 -0.000742000000 0.000000000000 0.000000000000
|
|
0.008304000000 -0.011057000000 0.024306000000 -0.018988000000 0.000000000000 0.000000000000
|
|
-0.061139000000 0.076089000000 -0.128546000000 0.191993000000 0.000000000000 0.000000000000
|
|
0.196491000000 -0.288501000000 0.663518000000 -1.665681000000 0.000000000000 0.000000000000
|
|
0.332524000000 -0.478758000000 0.391242000000 1.499892000000 0.000000000000 0.000000000000
|
|
0.334592000000 -0.029010000000 -0.971229000000 0.622452000000 0.000000000000 0.000000000000
|
|
0.240827000000 0.436501000000 -0.323945000000 -1.395275000000 0.000000000000 0.000000000000
|
|
0.114671000000 0.439235000000 0.567081000000 0.206755000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.666000000000 0.701900000000 0.295800000000 0.114300000000
|
|
|
|
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
|
|
|
|
1.707000000000 0.616600000000 0.266100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.149800000000 0.516200000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Pt: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
|
|
|
|
413.600000000000 103.535000000000 64.124300000000 39.861500000000 24.798700000000 13.930200000000 7.801380000000 4.869910000000 2.742810000000 1.711920000000 1.015800000000 0.572573000000 0.287864000000 0.141592000000 0.067510000000 0.031887000000 0.015100000000
|
|
|
|
0.000006000000 -0.000003000000 -0.000009000000 -0.000023000000 0.000101000000 0.000723000000 0.000000000000 0.000000000000
|
|
0.000416000000 -0.000116000000 -0.000102000000 0.000192000000 -0.002811000000 -0.024552000000 0.000000000000 0.000000000000
|
|
-0.003872000000 0.001168000000 0.001696000000 0.000693000000 0.011753000000 0.116543000000 0.000000000000 0.000000000000
|
|
0.026402000000 -0.008574000000 -0.015539000000 -0.017318000000 -0.012169000000 -0.286243000000 0.000000000000 0.000000000000
|
|
-0.119356000000 0.040712000000 0.079854000000 0.106172000000 -0.075786000000 0.382486000000 0.000000000000 0.000000000000
|
|
0.357524000000 -0.127921000000 -0.259712000000 -0.365708000000 0.363474000000 -0.412991000000 0.000000000000 0.000000000000
|
|
-0.164495000000 0.069226000000 0.141232000000 0.173043000000 0.218263000000 2.973061000000 0.000000000000 0.000000000000
|
|
-0.696777000000 0.258668000000 0.547276000000 0.904765000000 -2.571931000000 -10.536096000000 0.000000000000 0.000000000000
|
|
-0.077723000000 0.021949000000 0.170899000000 0.778837000000 0.704964000000 17.867835000000 0.000000000000 0.000000000000
|
|
0.537515000000 -0.246689000000 -0.833609000000 -3.674807000000 8.435325000000 -8.513741000000 0.000000000000 0.000000000000
|
|
0.616906000000 -0.341997000000 -1.237221000000 -0.281429000000 -10.777174000000 -10.888875000000 0.000000000000 0.000000000000
|
|
0.276147000000 -0.223969000000 0.534741000000 4.383208000000 2.035481000000 16.916165000000 0.000000000000 0.000000000000
|
|
0.031507000000 0.098571000000 1.619605000000 -1.310794000000 4.845839000000 -10.517394000000 0.000000000000 0.000000000000
|
|
0.001873000000 0.468704000000 0.099936000000 -2.013603000000 -3.820085000000 2.423111000000 0.000000000000 0.000000000000
|
|
0.001597000000 0.521611000000 -0.838075000000 0.816026000000 -0.199267000000 2.108397000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
393.378000000000 34.400300000000 21.484300000000 13.419400000000 8.380490000000 5.189940000000 1.858630000000 1.031530000000 0.549205000000 0.270057000000 0.124170000000 0.056265000000 0.025120000000 0.011200000000
|
|
|
|
0.000005000000 -0.000001000000 -0.000004000000 -0.000020000000 0.000031000000 -0.000576000000 0.000000000000 0.000000000000
|
|
0.001953000000 -0.000597000000 -0.001007000000 0.000690000000 -0.001149000000 0.105182000000 0.000000000000 0.000000000000
|
|
-0.022570000000 0.006722000000 0.013303000000 0.009658000000 -0.014766000000 -0.551336000000 0.000000000000 0.000000000000
|
|
0.104334000000 -0.031520000000 -0.065942000000 -0.076327000000 0.122510000000 1.558079000000 0.000000000000 0.000000000000
|
|
-0.100218000000 0.033464000000 0.068032000000 0.058818000000 -0.088064000000 -2.488244000000 0.000000000000 0.000000000000
|
|
-0.232240000000 0.065446000000 0.154620000000 0.327877000000 -0.639877000000 1.370684000000 0.000000000000 0.000000000000
|
|
0.383273000000 -0.132985000000 -0.334503000000 -0.946405000000 3.365114000000 3.524031000000 0.000000000000 0.000000000000
|
|
0.488842000000 -0.183778000000 -0.486730000000 -0.630564000000 -3.477651000000 -8.220315000000 0.000000000000 0.000000000000
|
|
0.270170000000 -0.097910000000 0.068049000000 1.632392000000 -0.240994000000 8.197408000000 0.000000000000 0.000000000000
|
|
0.054956000000 0.155310000000 0.676873000000 0.234170000000 2.226231000000 -4.372625000000 0.000000000000 0.000000000000
|
|
0.003231000000 0.430586000000 0.413054000000 -0.922551000000 -1.013252000000 0.717943000000 0.000000000000 0.000000000000
|
|
0.000714000000 0.449948000000 0.040702000000 -0.166860000000 -0.303743000000 0.561045000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
58.196800000000 20.255400000000 12.607900000000 5.879040000000 1.981860000000 1.123220000000 0.629609000000 0.345523000000 0.183711000000 0.093985000000 0.045101000000 0.021600000000
|
|
|
|
0.000086000000 -0.000137000000 0.000475000000 0.000894000000 0.005708000000 0.000000000000 0.000000000000
|
|
-0.000667000000 0.001094000000 -0.004580000000 -0.009328000000 -0.059265000000 0.000000000000 0.000000000000
|
|
0.007616000000 -0.009583000000 0.020879000000 0.038874000000 0.104751000000 0.000000000000 0.000000000000
|
|
-0.061311000000 0.075330000000 -0.127327000000 -0.228482000000 0.104932000000 0.000000000000 0.000000000000
|
|
0.172567000000 -0.246943000000 0.580283000000 1.623382000000 -2.879446000000 0.000000000000 0.000000000000
|
|
0.287977000000 -0.442211000000 0.525181000000 -0.964083000000 5.328578000000 0.000000000000 0.000000000000
|
|
0.303536000000 -0.157780000000 -0.701492000000 -1.324731000000 -3.771317000000 0.000000000000 0.000000000000
|
|
0.248030000000 0.262589000000 -0.618796000000 1.150653000000 0.270871000000 0.000000000000 0.000000000000
|
|
0.156708000000 0.439919000000 0.162518000000 0.549226000000 1.174877000000 0.000000000000 0.000000000000
|
|
0.063853000000 0.296839000000 0.558585000000 -0.536715000000 -0.183884000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.966600000000 0.973900000000 0.482300000000 0.238800000000 0.093200000000
|
|
|
|
1.000000000000 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
|
|
|
|
2.367500000000 1.022900000000 0.441900000000 0.178900000000
|
|
|
|
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
|
|
|
|
1.843600000000 0.733200000000 0.313900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.537000000000 0.793700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Pt:aug-cc-pwCVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 5 3
|
|
10 9 8 3
|
|
|
|
37.375000000000 23.368500000000 14.616400000000 5.220962000000 1.941400000000 1.326732000000 0.616321000000 0.148068000000 0.052391000000 0.018500000000
|
|
|
|
0.000000000000 0.015698000000 0.030304000000 -0.004140000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.128515000000 -0.159553000000 0.039687000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.329996000000 0.322287000000 -0.110063000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.803977000000 -0.746909000000 0.300396000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.912765000000 1.918306000000 -0.480975000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.444426000000 -1.116446000000 -0.276997000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.019225000000 -1.383652000000 0.621613000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.992680000000 6.383170000000 2.148100000000 1.569650000000 0.742779000000 0.318020000000 0.114146000000 0.039863000000 0.013900000000
|
|
|
|
0.000000000000 0.124046000000 -0.077153000000 -0.034687000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.344632000000 0.223494000000 0.099932000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.571120000000 -0.522804000000 -0.201884000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.487356000000 -0.329898000000 -0.198459000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.111959000000 0.729773000000 0.123034000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.001928000000 0.537288000000 0.595577000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.412600000000 6.522660000000 1.804700000000 1.664300000000 0.734208000000 0.297407000000 0.107599000000 0.038900000000
|
|
|
|
0.000000000000 0.015080000000 -0.019866000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.062295000000 0.079663000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.300649000000 -0.468794000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.453961000000 -0.405174000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.349001000000 0.519289000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.914900000000 0.801800000000 0.335700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Pt: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
|
|
|
|
36.006400000000 22.499100000000 14.060900000000 8.781610000000 4.992380000000 1.860100000000 1.383850000000 1.166900000000 0.661617000000 0.204882000000 0.092230000000 0.039264000000 0.016700000000
|
|
|
|
0.000000000000 0.000000000000 0.015603000000 0.007037000000 -0.011445000000 -0.005678000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.139600000000 0.010525000000 0.122044000000 0.050755000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.399469000000 -0.085498000000 -0.375906000000 -0.150030000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.127744000000 -0.176559000000 0.055388000000 0.063982000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.751451000000 0.856707000000 1.133587000000 0.270411000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.863327000000 -1.844210000000 -4.214919000000 -0.434657000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.497594000000 0.601156000000 4.875941000000 -0.337290000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.034758000000 1.982293000000 -2.165936000000 0.281446000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.006589000000 -1.176480000000 -0.426804000000 0.645579000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
21.598600000000 13.516000000000 5.920370000000 2.529100000000 1.641260000000 1.071400000000 0.831131000000 0.408430000000 0.175427000000 0.072685000000 0.029761000000 0.012200000000
|
|
|
|
0.000000000000 0.000000000000 -0.012515000000 0.006769000000 0.011651000000 0.002960000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.071570000000 -0.042940000000 -0.071522000000 -0.019110000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.287276000000 0.189455000000 0.325964000000 0.083898000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.515419000000 -0.460647000000 -1.214831000000 -0.183009000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.480461000000 -0.446335000000 0.158727000000 -0.187884000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.167996000000 0.489684000000 1.595333000000 -0.001787000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.015860000000 0.682588000000 -0.777933000000 0.360671000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000795000000 0.127947000000 -0.530442000000 0.544921000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
72.756200000000 10.474200000000 6.250900000000 3.178100000000 1.801850000000 1.062400000000 0.888454000000 0.415665000000 0.183080000000 0.074233000000 0.030100000000
|
|
|
|
0.000000000000 0.000000000000 0.000052000000 -0.000026000000 -0.000037000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.012626000000 0.027189000000 -0.015789000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.063241000000 -0.130738000000 0.078297000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.239647000000 0.837857000000 -0.358296000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.387672000000 0.007394000000 -0.479325000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.351744000000 -1.061259000000 0.188407000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.205290000000 0.249005000000 0.578145000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.107700000000 1.131800000000 0.433700000000 0.166200000000
|
|
|
|
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
|
|
|
|
2.498900000000 1.077200000000 0.464300000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Pt: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
|
|
|
|
103.612000000000 64.685900000000 39.840000000000 24.901100000000 14.003300000000 7.890900000000 4.845600000000 2.350120000000 1.467170000000 1.158800000000 0.780671000000 0.725000000000 0.394696000000 0.175323000000 0.078842000000 0.035389000000 0.015900000000
|
|
|
|
0.000000000000 0.000000000000 0.000541000000 -0.000014000000 -0.000503000000 -0.000163000000 -0.014047000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.004282000000 0.000988000000 0.001469000000 0.001324000000 0.072505000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.027923000000 -0.013550000000 0.010843000000 -0.009115000000 -0.189258000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.121542000000 0.075657000000 -0.094095000000 0.041490000000 0.249227000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.355433000000 -0.247956000000 0.337894000000 -0.127213000000 -0.211204000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.153493000000 0.111315000000 -0.065082000000 0.065028000000 1.374836000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.725897000000 0.608069000000 -1.224528000000 0.269505000000 -4.314101000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.009752000000 0.044424000000 0.117393000000 -0.018905000000 6.227443000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.741929000000 -1.257913000000 4.055443000000 -0.346267000000 0.246404000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.546383000000 -0.821419000000 -3.380185000000 -0.365179000000 -8.714017000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.104614000000 1.727173000000 -1.535186000000 -0.051139000000 8.096177000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.004152000000 0.794617000000 2.945996000000 0.407598000000 -2.601649000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002036000000 -0.896285000000 -0.443439000000 0.598299000000 -1.305206000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
37.938000000000 23.709700000000 14.823600000000 5.790460000000 2.534400000000 1.695560000000 1.585300000000 0.898494000000 0.479188000000 0.256592000000 0.117093000000 0.053655000000 0.024316000000 0.011000000000
|
|
|
|
0.000000000000 0.000000000000 0.002288000000 -0.001122000000 -0.004167000000 0.010386000000 -0.000311000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.019714000000 0.011081000000 0.026523000000 -0.020192000000 0.004308000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.068090000000 -0.041498000000 -0.079942000000 -0.042574000000 -0.017785000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.283457000000 0.189973000000 0.347753000000 0.485391000000 0.083178000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.474347000000 -0.436632000000 -1.196295000000 -3.047438000000 -0.169758000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.468556000000 -0.409223000000 -0.129169000000 3.985269000000 -0.173813000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.199942000000 0.155011000000 1.671740000000 -0.719105000000 -0.070430000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.037485000000 0.664569000000 -0.154804000000 -1.826593000000 0.183631000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.004923000000 0.388116000000 -0.806665000000 0.927064000000 0.440730000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000235000000 0.025445000000 -0.159194000000 0.363522000000 0.429789000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
64.451300000000 19.350900000000 12.083300000000 5.954980000000 3.471100000000 1.917370000000 1.435000000000 1.024970000000 0.529513000000 0.263306000000 0.125354000000 0.055811000000 0.024800000000
|
|
|
|
0.000000000000 0.000000000000 0.000068000000 0.000013000000 0.000421000000 -0.000126000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000504000000 -0.000742000000 -0.005029000000 0.001153000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.008304000000 -0.018988000000 0.024306000000 -0.011057000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.061139000000 0.191993000000 -0.128546000000 0.076089000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.196491000000 -1.665681000000 0.663518000000 -0.288501000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.332524000000 1.499892000000 0.391242000000 -0.478758000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.334592000000 0.622452000000 -0.971229000000 -0.029010000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.240827000000 -1.395275000000 -0.323945000000 0.436501000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.114671000000 0.206755000000 0.567081000000 0.439235000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.302700000000 1.327400000000 0.765200000000 0.295800000000 0.114300000000
|
|
|
|
1.000000000000 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
|
|
|
|
2.847800000000 1.429100000000 0.616600000000 0.266100000000
|
|
|
|
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
|
|
|
|
2.561000000000 1.149800000000 0.516200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Pt: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
|
|
|
|
413.600000000000 103.535000000000 64.124300000000 39.861500000000 24.798700000000 13.930200000000 7.801380000000 5.761500000000 4.869910000000 3.573200000000 2.742810000000 1.711920000000 1.015800000000 0.572573000000 0.287864000000 0.141592000000 0.067510000000 0.031887000000 0.015100000000
|
|
|
|
0.000000000000 0.000000000000 0.000006000000 -0.000023000000 -0.000009000000 -0.000003000000 0.000101000000 0.000723000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000416000000 0.000192000000 -0.000102000000 -0.000116000000 -0.002811000000 -0.024552000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.003872000000 0.000693000000 0.001696000000 0.001168000000 0.011753000000 0.116543000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.026402000000 -0.017318000000 -0.015539000000 -0.008574000000 -0.012169000000 -0.286243000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.119356000000 0.106172000000 0.079854000000 0.040712000000 -0.075786000000 0.382486000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.357524000000 -0.365708000000 -0.259712000000 -0.127921000000 0.363474000000 -0.412991000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.164495000000 0.173043000000 0.141232000000 0.069226000000 0.218263000000 2.973061000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.696777000000 0.904765000000 0.547276000000 0.258668000000 -2.571931000000 -10.536096000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.077723000000 0.778837000000 0.170899000000 0.021949000000 0.704964000000 17.867835000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.537515000000 -3.674807000000 -0.833609000000 -0.246689000000 8.435325000000 -8.513741000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.616906000000 -0.281429000000 -1.237221000000 -0.341997000000 -10.777174000000 -10.888875000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.276147000000 4.383208000000 0.534741000000 -0.223969000000 2.035481000000 16.916165000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.031507000000 -1.310794000000 1.619605000000 0.098571000000 4.845839000000 -10.517394000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001873000000 -2.013603000000 0.099936000000 0.468704000000 -3.820085000000 2.423111000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001597000000 0.816026000000 -0.838075000000 0.521611000000 -0.199267000000 2.108397000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
393.378000000000 34.400300000000 21.484300000000 13.419400000000 8.380490000000 5.569500000000 5.189940000000 3.484500000000 1.858630000000 1.031530000000 0.549205000000 0.270057000000 0.124170000000 0.056265000000 0.025120000000 0.011200000000
|
|
|
|
0.000000000000 0.000000000000 0.000005000000 -0.000004000000 0.000031000000 -0.000020000000 -0.000576000000 -0.000001000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001953000000 -0.001007000000 -0.001149000000 0.000690000000 0.105182000000 -0.000597000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.022570000000 0.013303000000 -0.014766000000 0.009658000000 -0.551336000000 0.006722000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.104334000000 -0.065942000000 0.122510000000 -0.076327000000 1.558079000000 -0.031520000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.100218000000 0.068032000000 -0.088064000000 0.058818000000 -2.488244000000 0.033464000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.232240000000 0.154620000000 -0.639877000000 0.327877000000 1.370684000000 0.065446000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.383273000000 -0.334503000000 3.365114000000 -0.946405000000 3.524031000000 -0.132985000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.488842000000 -0.486730000000 -3.477651000000 -0.630564000000 -8.220315000000 -0.183778000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.270170000000 0.068049000000 -0.240994000000 1.632392000000 8.197408000000 -0.097910000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.054956000000 0.676873000000 2.226231000000 0.234170000000 -4.372625000000 0.155310000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.003231000000 0.413054000000 -1.013252000000 -0.922551000000 0.717943000000 0.430586000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000714000000 0.040702000000 -0.303743000000 -0.166860000000 0.561045000000 0.449948000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
58.196800000000 20.255400000000 12.607900000000 5.879040000000 5.080300000000 3.178300000000 1.981860000000 1.123220000000 0.629609000000 0.345523000000 0.183711000000 0.093985000000 0.045101000000 0.021600000000
|
|
|
|
0.000000000000 0.000000000000 0.000086000000 0.000894000000 0.005708000000 -0.000137000000 0.000475000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000667000000 -0.009328000000 -0.059265000000 0.001094000000 -0.004580000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.007616000000 0.038874000000 0.104751000000 -0.009583000000 0.020879000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.061311000000 -0.228482000000 0.104932000000 0.075330000000 -0.127327000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.172567000000 1.623382000000 -2.879446000000 -0.246943000000 0.580283000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.287977000000 -0.964083000000 5.328578000000 -0.442211000000 0.525181000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.303536000000 -1.324731000000 -3.771317000000 -0.157780000000 -0.701492000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.248030000000 1.150653000000 0.270871000000 0.262589000000 -0.618796000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.156708000000 0.549226000000 1.174877000000 0.439919000000 0.162518000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.063853000000 -0.536715000000 -0.183884000000 0.296839000000 0.558585000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.567800000000 1.982200000000 1.101300000000 0.611900000000 0.238800000000 0.093200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.298800000000 1.897800000000 1.091800000000 0.441900000000 0.178900000000
|
|
|
|
1.000000000000 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
|
|
|
|
2.974300000000 1.712700000000 0.733200000000 0.313900000000
|
|
|
|
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
|
|
|
|
2.976300000000 1.537000000000 0.793700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Pt:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 3 2
|
|
7 6 5
|
|
|
|
16.559563000000 13.892440000000 5.853104473200 1.249864060900 0.556064394590 0.137930938120 0.048989034059
|
|
|
|
-0.538088007170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.914021613770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.100000000000 7.200000000000 1.558840291700 0.732304021800 0.302704846690 0.050000000000
|
|
|
|
0.729556081280 0.000000000000 0.000000000000
|
|
-0.954418072520 0.000000000000 0.000000000000
|
|
0.571404903200 0.000000000000 0.000000000000
|
|
0.495082342680 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.629953682500 2.198024125200 0.936299912610 0.371600281600 0.131559286170
|
|
|
|
-0.087774450596 0.000000000000
|
|
0.211583606810 0.000000000000
|
|
0.465338576410 0.000000000000
|
|
0.411291655250 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Pt:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 3 2 1
|
|
7 6 5 1
|
|
|
|
16.559563000000 13.892440000000 5.853104473200 1.249864060900 0.556064394590 0.137930938120 0.048989034059
|
|
|
|
-0.538088007170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.914021613770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.100000000000 7.200000000000 1.558840291700 0.732304021800 0.302704846690 0.050000000000
|
|
|
|
0.729556081280 0.000000000000 0.000000000000
|
|
-0.954418072520 0.000000000000 0.000000000000
|
|
0.571404903200 0.000000000000 0.000000000000
|
|
0.495082342680 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.629953682500 2.198024125200 0.936299912610 0.371600281600 0.131559286170
|
|
|
|
-0.087774450596 0.000000000000
|
|
0.211583606810 0.000000000000
|
|
0.465338576410 0.000000000000
|
|
0.411291655250 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.668130000000
|
|
|
|
1.000000000000
|
|
|
|
Pt: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 14.408318564000 5.533578801000 1.298643822300 0.587593931080 0.138455872610 0.049204459888
|
|
|
|
0.271482639000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.422267587740 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.443615819950 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
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 6.116121233900 1.571558638500 0.751325107810 0.333064668120 0.057000000000
|
|
|
|
-0.156727186290 0.000000000000 0.000000000000 0.000000000000
|
|
0.238534129890 0.000000000000 0.000000000000 0.000000000000
|
|
-0.310413797330 0.000000000000 0.000000000000 0.000000000000
|
|
0.564735250890 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.320793761100 7.420722652000 1.657041063900 0.739435699600 0.305108560080 0.113504052680
|
|
|
|
0.062945798646 0.000000000000 0.000000000000
|
|
-0.090271847072 0.000000000000 0.000000000000
|
|
0.168125264160 0.000000000000 0.000000000000
|
|
0.250454169700 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.668130000000
|
|
|
|
1.000000000000
|
|
|
|
Pt: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 14.408318564000 5.533578801000 1.298643822300 0.587593931080 0.138455872610 0.049204459888
|
|
|
|
0.271482639000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.422267587740 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.443615819950 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
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 6.116121233900 1.571558638500 0.751325107810 0.333064668120 0.057000000000
|
|
|
|
-0.156727186290 0.000000000000 0.000000000000 0.000000000000
|
|
0.238534129890 0.000000000000 0.000000000000 0.000000000000
|
|
-0.310413797330 0.000000000000 0.000000000000 0.000000000000
|
|
0.564735250890 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.320793761100 7.420722652000 1.657041063900 0.739435699600 0.305108560080 0.113504052680
|
|
|
|
0.062945798646 0.000000000000 0.000000000000
|
|
-0.090271847072 0.000000000000 0.000000000000
|
|
0.168125264160 0.000000000000 0.000000000000
|
|
0.250454169700 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.307710000000 0.426300000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.016230000000
|
|
|
|
1.000000000000
|
|
|
|
Pt:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 3 1
|
|
10 8 6 3 1
|
|
|
|
23.465507222000 20.657091116000 15.725107858000 7.929746360500 4.666711624300 1.420252263300 0.667866715410 0.197450596890 0.092573920368 0.038895936899
|
|
|
|
0.551509261430 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.269027410700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.121514547000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.422501780290 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 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 6.116121233900 1.571558638500 0.751325107810 0.333064668120 0.091000000000 0.035000000000
|
|
|
|
-0.156727186290 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.238534129890 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.310413797330 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.564735250890 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
|
|
|
|
8.320793761100 7.420722652000 1.657041063900 0.739435699600 0.305082900900 0.113504359240
|
|
|
|
0.062945508668 0.000000000000 0.000000000000 0.000000000000
|
|
-0.090271154330 0.000000000000 0.000000000000 0.000000000000
|
|
0.168123409030 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
|
|
|
|
1.640250000000 0.668130000000 0.272150000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.016230000000
|
|
|
|
1.000000000000
|
|
|
|
Pt:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 4 2
|
|
10 8 6 4 2
|
|
|
|
23.465507222000 20.657091116000 15.725107858000 7.929746360500 4.666711624300 1.420252263300 0.667866715410 0.197450596890 0.092573920368 0.038895936899
|
|
|
|
0.551509261430 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.269027410700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.121514547000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.422501780290 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 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 6.116121233900 1.571558638500 0.751325107810 0.333064668120 0.091000000000 0.035000000000
|
|
|
|
-0.156727186290 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.238534129890 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.310413797330 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.564735250890 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
|
|
|
|
8.320793761100 7.420722652000 1.657041063900 0.739435699600 0.305082900900 0.113504359240
|
|
|
|
0.062945508668 0.000000000000 0.000000000000 0.000000000000
|
|
-0.090271154330 0.000000000000 0.000000000000 0.000000000000
|
|
0.168123409030 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
|
|
|
|
1.640250000000 0.668130000000 0.272150000000 0.110860000000
|
|
|
|
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
|
|
|
|
1.555750000000 0.582280000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Pt:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 2 1
|
|
7 7 5 1
|
|
|
|
16.559563000000 13.892440000000 5.853104473200 1.249864060900 0.556064394590 0.137930938120 0.048989034059
|
|
|
|
-0.538088007170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.914021613770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.100000000000 7.200000000000 1.558840291700 0.732304021800 0.302704846690 0.050000000000 0.123000000000
|
|
|
|
0.729556081280 0.000000000000 0.000000000000 0.000000000000
|
|
-0.954418072520 0.000000000000 0.000000000000 0.000000000000
|
|
0.571404903200 0.000000000000 0.000000000000 0.000000000000
|
|
0.495082342680 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
|
|
|
|
4.629953682500 2.198024125200 0.936299912610 0.371600281600 0.131559286170
|
|
|
|
-0.087774450596 0.000000000000
|
|
0.211583606810 0.000000000000
|
|
0.465338576410 0.000000000000
|
|
0.411291655250 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.668130000000
|
|
|
|
1.000000000000
|
|
|
|
Pt: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 14.408318564000 5.533578801000 1.298643822300 0.587593931080 0.138455872610 0.049204459888
|
|
|
|
0.271482639000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.422267587740 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.443615819950 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
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 6.116121233900 1.571558638500 0.751325107810 0.333064668120 0.057000000000 0.020441532514
|
|
|
|
-0.156727186290 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.238534129890 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.310413797330 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.564735250890 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
|
|
|
|
8.320793761100 7.420722652000 1.657041063900 0.739435699600 0.305108560080 0.113504052680
|
|
|
|
0.062945798646 0.000000000000 0.000000000000
|
|
-0.090271847072 0.000000000000 0.000000000000
|
|
0.168125264160 0.000000000000 0.000000000000
|
|
0.250454169700 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.668130000000
|
|
|
|
1.000000000000
|
|
|
|
Pt: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 14.408318564000 5.533578801000 1.298643822300 0.587593931080 0.138455872610 0.049204459888
|
|
|
|
0.271482639000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.422267587740 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.443615819950 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
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 6.116121233900 1.571558638500 0.751325107810 0.333064668120 0.057000000000 0.020441532514
|
|
|
|
-0.156727186290 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.238534129890 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.310413797330 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.564735250890 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
|
|
|
|
8.320793761100 7.420722652000 1.657041063900 0.739435699600 0.305108560080 0.113504052680
|
|
|
|
0.062945798646 0.000000000000 0.000000000000
|
|
-0.090271847072 0.000000000000 0.000000000000
|
|
0.168125264160 0.000000000000 0.000000000000
|
|
0.250454169700 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.307710000000 0.426300000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.016230000000
|
|
|
|
1.000000000000
|
|
|
|
Pt:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 3 1
|
|
10 8 6 3 1
|
|
|
|
23.465507222000 20.657091116000 15.725107858000 7.929746360500 4.666711624300 1.420252263300 0.667866715410 0.197450596890 0.092573920368 0.038895936899
|
|
|
|
0.551509261430 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.269027410700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.121514547000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.422501780290 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 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 6.116121233900 1.571558638500 0.751325107810 0.333064668120 0.091000000000 0.035000000000
|
|
|
|
-0.156727186290 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.238534129890 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.310413797330 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.564735250890 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
|
|
|
|
8.320793761100 7.420722652000 1.657041063900 0.739435699600 0.305082900900 0.113504359240
|
|
|
|
0.062945508668 0.000000000000 0.000000000000 0.000000000000
|
|
-0.090271154330 0.000000000000 0.000000000000 0.000000000000
|
|
0.168123409030 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
|
|
|
|
1.640250000000 0.668130000000 0.272150000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.016230000000
|
|
|
|
1.000000000000
|
|
|
|
Pt:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 4 2
|
|
10 8 6 4 2
|
|
|
|
23.465507222000 20.657091116000 15.725107858000 7.929746360500 4.666711624300 1.420252263300 0.667866715410 0.197450596890 0.092573920368 0.038895936899
|
|
|
|
0.551509261430 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.269027410700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.121514547000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.422501780290 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 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 6.116121233900 1.571558638500 0.751325107810 0.333064668120 0.091000000000 0.035000000000
|
|
|
|
-0.156727186290 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.238534129890 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.310413797330 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.564735250890 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
|
|
|
|
8.320793761100 7.420722652000 1.657041063900 0.739435699600 0.305082900900 0.113504359240
|
|
|
|
0.062945508668 0.000000000000 0.000000000000 0.000000000000
|
|
-0.090271154330 0.000000000000 0.000000000000 0.000000000000
|
|
0.168123409030 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
|
|
|
|
1.640250000000 0.668130000000 0.272150000000 0.110860000000
|
|
|
|
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
|
|
|
|
1.555750000000 0.582280000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Pt:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 3 2
|
|
5 6 3
|
|
|
|
2.547000000000 1.614000000000 0.516700000000 0.265100000000 0.058000000000
|
|
|
|
-1.473917500000 1.438816600000 0.000000000000
|
|
1.911571900000 -2.091182100000 0.000000000000
|
|
0.392231900000 -1.092131500000 0.000000000000
|
|
0.000000000000 1.342659600000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.911000000000 1.836000000000 0.598200000000 0.604800000000 0.099600000000 0.029000000000
|
|
|
|
-0.524743800000 0.000000000000 0.000000000000
|
|
0.967188400000 0.000000000000 0.000000000000
|
|
0.543863200000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.106143800000 0.000000000000
|
|
0.000000000000 1.038310200000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.243000000000 0.427100000000 0.137000000000
|
|
|
|
0.559815000000 0.000000000000
|
|
0.551109000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Pt: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
|
|
|
|
6.455101210000 4.443474750000 2.904614500000 1.633749280000 1.112183920000 0.757125430000 0.443173490000 0.195462200000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.652898500000 4.160534830000 2.861176680000 1.668083820000 0.696579230000 0.391068850000 0.130069440000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.178831640000 2.730424030000 1.657204790000 0.708304760000 0.431279040000 0.212850800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.008265830000 2.589214650000 1.340061990000 0.642738430000 0.231595980000
|
|
|
|
-0.515556460000 0.000000000000 0.000000000000
|
|
2.014522850000 0.000000000000 0.000000000000
|
|
0.000000000000 0.082953340000 0.000000000000
|
|
0.000000000000 0.172445130000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.926275230000 2.000073230000 0.777199570000 0.325635850000
|
|
|
|
0.281085670000 0.000000000000
|
|
2.001929920000 0.000000000000
|
|
0.008645620000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Pt: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
|
|
|
|
7.001310000000 4.476520000000 3.317910000000 2.238540000000 0.959516000000 0.550579000000 0.170331000000 0.117011000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.105500000000 9.054130000000 5.605020000000 2.111070000000 1.759460000000 0.484914000000 0.265430000000 0.110964000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.582700000000 5.099740000000 2.804290000000 1.841010000000 0.776891000000 0.423092000000 0.194655000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.018000000000 2.733080000000 1.417580000000 0.626542000000 0.216401000000
|
|
|
|
1.000000000000 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
|
|
|
|
2.302260000000 1.351540000000 0.320244000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.316140000000
|
|
|
|
1.000000000000
|
|
|
|
Pt: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
|
|
|
|
7.001310000000 4.476520000000 3.317910000000 2.238540000000 0.959516000000 0.550579000000 0.167163000000 0.114624000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.855100000000 6.183940000000 4.287610000000 3.150880000000 1.440810000000 0.738500000000 0.424551000000 0.159621000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.438000000000 4.725380000000 2.786150000000 2.095540000000 0.794603000000 0.391983000000 0.178793000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.691150000000 2.685670000000 1.286570000000 0.701212000000 0.221101000000
|
|
|
|
1.000000000000 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
|
|
|
|
2.046540000000 0.790093000000 0.299307000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.978800000000 1.037100000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Pt: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
|
|
|
|
7.001310000000 4.476520000000 3.317910000000 2.238540000000 0.959516000000 0.550579000000 0.248153000000 0.124488000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
14.931100000000 8.213090000000 4.610290000000 2.703350000000 1.304870000000 0.612394000000 0.305587000000 0.129994000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.930820000000 4.813120000000 2.957080000000 1.824790000000 0.725915000000 0.450983000000 0.188133000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.143860000000 2.555690000000 1.584550000000 0.655373000000 0.223852000000
|
|
|
|
1.000000000000 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
|
|
|
|
2.278080000000 1.375130000000 0.556303000000 0.291566000000
|
|
|
|
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
|
|
|
|
2.671500000000 1.832640000000 0.755603000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.728620000000
|
|
|
|
1.000000000000
|
|
|
|
Pt: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
|
|
|
|
5.203800000000 4.436130000000 3.911930000000 2.589060000000 1.292180000000 0.648569000000 0.341883000000 0.144598000000 0.080353800000 0.043299400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.302500000000 4.978610000000 3.262880000000 1.811140000000 1.188680000000 0.612204000000 0.317931000000 0.165410000000 0.051585400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.078460000000 5.479240000000 3.510680000000 2.060490000000 1.173010000000 0.510885000000 0.304661000000 0.162688000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.689870000000 3.492920000000 1.971560000000 1.133730000000 0.609111000000 0.299465000000 0.174909000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.515590000000 2.729120000000 1.443080000000 0.689489000000 0.274357000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.079200000000 2.710250000000 1.208740000000 0.573273000000 0.255884000000
|
|
|
|
1.000000000000 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
|
|
|
|
2.520680000000 1.001350000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Pt: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
|
|
|
|
7.001310000000 4.476520000000 3.317910000000 2.238540000000 0.959516000000 0.550579000000 0.170331000000 0.117011000000 0.005209890000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.105500000000 9.054130000000 5.605020000000 2.111070000000 1.759460000000 0.484914000000 0.265430000000 0.110964000000 0.071948300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.582700000000 5.099740000000 2.804290000000 1.841010000000 0.776891000000 0.423092000000 0.194655000000 0.005036820000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.018000000000 2.733080000000 1.417580000000 0.626542000000 0.216401000000
|
|
|
|
1.000000000000 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
|
|
|
|
2.302260000000 1.351540000000 0.320244000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.316140000000
|
|
|
|
1.000000000000
|
|
|
|
Pt: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
|
|
|
|
7.001310000000 4.476520000000 3.317910000000 2.238540000000 0.959516000000 0.550579000000 0.167163000000 0.114624000000 0.005208050000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.855100000000 6.183940000000 4.287610000000 3.150880000000 1.440810000000 0.738500000000 0.424551000000 0.159621000000 0.006055410000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.438000000000 4.725380000000 2.786150000000 2.095540000000 0.794603000000 0.391983000000 0.178793000000 0.005032770000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.691150000000 2.685670000000 1.286570000000 0.701212000000 0.221101000000
|
|
|
|
1.000000000000 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
|
|
|
|
2.046540000000 0.790093000000 0.299307000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.978800000000 1.037100000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Pt: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
|
|
|
|
7.001310000000 4.476520000000 3.317910000000 2.238540000000 0.959516000000 0.550579000000 0.248153000000 0.124488000000 0.005208050000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
14.931100000000 8.213090000000 4.610290000000 2.703350000000 1.304870000000 0.612394000000 0.305587000000 0.129994000000 0.006055410000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.930820000000 4.813120000000 2.957080000000 1.824790000000 0.725915000000 0.450983000000 0.188133000000 0.005032770000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.143860000000 2.555690000000 1.584550000000 0.655373000000 0.223852000000
|
|
|
|
1.000000000000 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
|
|
|
|
2.278080000000 1.375130000000 0.556303000000 0.291566000000
|
|
|
|
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
|
|
|
|
2.671500000000 1.832640000000 0.755603000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.728620000000
|
|
|
|
1.000000000000
|
|
|
|
Pt:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 9 8 7 5 5 2
|
|
10 9 8 7 5 5 2
|
|
|
|
5.203800000000 4.436130000000 3.911930000000 2.589060000000 1.292180000000 0.648569000000 0.341883000000 0.144598000000 0.080353800000 0.043299400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.302500000000 4.978610000000 3.262880000000 1.811140000000 1.188680000000 0.612204000000 0.317931000000 0.165410000000 0.051585400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.078460000000 5.479240000000 3.510680000000 2.060490000000 1.173010000000 0.510885000000 0.304661000000 0.162688000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.689870000000 3.492920000000 1.971560000000 1.133730000000 0.609111000000 0.299465000000 0.174909000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.515590000000 2.729120000000 1.443080000000 0.689489000000 0.274357000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.079200000000 2.710250000000 1.208740000000 0.573273000000 0.255884000000
|
|
|
|
1.000000000000 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
|
|
|
|
2.520680000000 1.001350000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Pt: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
|
|
|
|
37.536864300000 23.162905600000 14.293408300000 8.820344500000 5.443040200000 3.358946200000 2.072857000000 1.279203600000 0.789429400000 0.487180100000 0.300654400000 0.185543900000 0.114505500000
|
|
|
|
0.010968273000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.058723186300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.998214047400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
61.770634500000 34.305318300000 19.052367100000 10.581413300000 5.876852700000 3.264009900000 1.812854000000 1.006880700000 0.559237400000 0.310610800000 0.172519500000 0.095820900000
|
|
|
|
0.004840007900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.021847071400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.178933631400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.983606646600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
36.890320200000 20.487733700000 11.378471300000 6.319481100000 3.509824700000 1.949372900000 1.082702000000 0.601348800000 0.334000000000 0.185510300000 0.103036200000
|
|
|
|
0.075488002600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.043530185200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.996196107400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
21.397061500000 11.355565200000 5.733398700000 3.042498000000 1.536201200000 0.738013100000 0.391649300000 0.197754300000 0.104945100000
|
|
|
|
0.034842578800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019886101100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.999194944800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.948185800000 2.793382700000 1.360152400000 0.677254200000 0.339782000000
|
|
|
|
0.179789007900 0.000000000000 0.000000000000 0.000000000000
|
|
-0.983705196000 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
|
|
|
|
3.133750739800 1.597831491200 0.814699600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.575128594900 1.048948800000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Pt: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
|
|
|
|
27.303235500000 16.060726300000 9.734476600000 5.782994700000 3.401761500000 2.020896400000 1.131150800000 0.665382800000 0.391401600000 0.230236300000 0.112602500000
|
|
|
|
0.000000000000 0.425440700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -2.874360000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 7.433523600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -6.814067800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-2.958014800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 4.176542500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.860707600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.818985200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.362198500000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.100545000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.013195800000
|
|
|
|
6.168535600000 2.742926100000 1.202550300000 0.522814900000 0.226665100000
|
|
|
|
0.026400200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.083698100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.105399300000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.036230900000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.019000100000
|
|
|
|
3.095401000000 1.378503600000 0.622050500000 0.282954100000 0.129053600000
|
|
|
|
0.014642100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.054036000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.004336800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.018870300000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.001343400000
|
|
|
|
1.683259800000 0.716371800000 0.308339100000
|
|
|
|
-0.019875300000 0.000000000000
|
|
0.018026500000 0.000000000000
|
|
0.000000000000 -0.004750800000
|
|
|
|
2.155823700000 0.834377900000 0.320914600000
|
|
|
|
0.031840400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.008587300000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002869500000
|
|
|
|
Pt:def2-ECP-60
|
|
Stuttgart-Koeln ECP
|
|
*
|
|
NCORE = 60 LMAX =3
|
|
f-ul
|
|
24.314375730000 2 3.309568570000
|
|
s-ul
|
|
579.223860920000 2 13.428651300000
|
|
29.669490620000 2 6.714325600000
|
|
-24.314375730000 2 3.309568570000
|
|
p-ul
|
|
280.860774220000 2 10.365944200000
|
|
26.745382040000 2 5.182972100000
|
|
-24.314375730000 2 3.309568570000
|
|
d-ul
|
|
120.396444290000 2 7.600479490000
|
|
15.810920580000 2 3.800239740000
|
|
-24.314375730000 2 3.309568570000
|
|
*
|
|
|
|
Pt:LANL2DZ-ECP-60
|
|
LANL2DZ ECP
|
|
*
|
|
NCORE = 60 LMAX =4
|
|
g-ul
|
|
-0.161926800000 1 728.939405600000
|
|
-1320.287385200000 2 320.656780000000
|
|
-298.317813500000 2 52.868017400000
|
|
-87.583706500000 2 12.028012800000
|
|
-8.149327400000 2 3.523891300000
|
|
s-ul
|
|
2.733421800000 0 409.443735800000
|
|
59.702432900000 1 274.541923100000
|
|
891.458955000000 2 127.565857000000
|
|
368.446765600000 2 32.903663100000
|
|
238.026309000000 2 5.059388000000
|
|
-107.055645400000 2 4.150655600000
|
|
p-ul
|
|
1.887856800000 0 466.172889200000
|
|
76.013862900000 1 120.788825900000
|
|
343.551111600000 2 36.411879100000
|
|
119.491178600000 2 5.698540800000
|
|
d-ul
|
|
2.934367800000 0 249.565076300000
|
|
59.330657100000 1 126.667858500000
|
|
452.444519400000 2 63.143058600000
|
|
210.476947900000 2 17.905947000000
|
|
58.625411200000 2 4.223937300000
|
|
f-ul
|
|
3.953425300000 0 121.815879900000
|
|
53.855518200000 1 60.875703000000
|
|
247.430513300000 2 31.476714700000
|
|
127.818797600000 2 9.881175100000
|
|
15.377204600000 2 2.731987400000
|
|
*
|
|
|
|
Pt:MCDHF-ECP-60
|
|
Stuttgart-Koeln MCDFH ECP
|
|
*
|
|
NCORE = 60 LMAX =5
|
|
h-ul
|
|
0.000000000000 2 1.000000000000
|
|
s-ul
|
|
429.646087000000 2 14.604500000000
|
|
73.156884000000 2 7.218287000000
|
|
p-ul
|
|
88.022917000000 2 11.577162000000
|
|
175.998196000000 2 10.883843000000
|
|
13.682274000000 2 6.424403000000
|
|
27.414651000000 2 5.224198000000
|
|
d-ul
|
|
43.557852000000 2 7.699610000000
|
|
65.369108000000 2 7.550808000000
|
|
7.018596000000 2 3.961164000000
|
|
11.391733000000 2 3.872777000000
|
|
f-ul
|
|
10.710220000000 2 3.379869000000
|
|
14.278125000000 2 3.326255000000
|
|
g-ul
|
|
-11.651749000000 2 5.452020000000
|
|
-14.375525000000 2 5.412585000000
|
|
*
|
|
|