{ "C": { "ecp": "C nelec 2\nC ul\n1 9.145154870220142 4.000000000000000\n2 9.583146928798048 113548.740695352647633\n2 9.596454289266671 -113170.477571896739791\n2 7.978832737934164 -629.568196246722883\n2 11.997846932796598 242.065814047679144\n3 5.847584223820742 36.580619480880567\nC s\n2 12.597132688102624 76930.899397931523497\n2 13.375806328660095 -72385.415208797197080\n2 10.907290207826068 -25988.903966649880048\n2 14.479060280362468 16285.644187738241706\n2 7.205967855214582 -998.134938902256861\n2 8.750672888197353 6166.927977408283819\nC p\n2 8.322041741939014 -3127.366283839423283\n2 9.536325703439793 1759.219310948118298\n2 20.595115080589790 234.775392509155595\n2 24.108280305491279 -98.302055378517717\n2 14.122855281139389 -440.553817161369420\n2 7.783889366603234 1670.903695194213490\n", "vdz": "C s\n31.359207 -0.003632\n19.532611 0.028312\n12.321065 -0.112395\n7.953486 0.243665\n5.063867 -0.225811\n2.743147 -0.075195\n1.219679 0.005499\n0.607277 0.355353\n0.249721 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0.004857\n19.458579 -0.027749\n11.839344 0.074258\n7.910030 0.014369\n3.670858 0.153479\n1.539660 0.283685\n0.647119 0.358201\n0.267853 0.295590\n0.107198 0.104889\nO p\n0.622175 1.0\nO p\n0.193391 1.0\nO p\n0.052779 1.0\nO d\n2.324251 1.0\nO d\n0.656935 1.0\nO d\n0.207200 1.0\nO f\n1.423472 1.0\nO f\n0.487610 1.0\n", "vqz": "O s\n57.663349 -0.002794\n35.726816 0.023976\n22.453757 -0.115974\n14.732301 0.288033\n9.739917 -0.274786\n5.042008 -0.083789\n2.157818 0.063778\n1.002916 0.410182\n0.421839 0.504044\n0.173041 0.172152\nO s\n1.707470 1.0\nO s\n0.617491 1.0\nO s\n0.223309 1.0\nO s\n0.084592 1.0\nO p\n52.474060 -0.000522\n32.138432 0.004857\n19.458579 -0.027749\n11.839344 0.074258\n7.910030 0.014369\n3.670858 0.153479\n1.539660 0.283685\n0.647119 0.358201\n0.267853 0.295590\n0.107198 0.104889\nO p\n1.345435 1.0\nO p\n0.458358 1.0\nO p\n0.156151 1.0\nO p\n0.045837 1.0\nO d\n3.661538 1.0\nO d\n1.279275 1.0\nO d\n0.446952 1.0\nO d\n0.148191 1.0\nO f\n2.598839 1.0\nO f\n0.849032 1.0\nO 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12.76459249 -14976.62712606\n2 12.72992389 15353.20727847\n2 10.27495819 -628.43702825\n2 9.20060255 237.21774688\n3 12.03855655 118.16703550\nN s\n2 14.24088519 11322.79383786\n2 15.53117387 -5727.66555023\n2 13.22616481 -26396.39609342\n2 13.84211416 16573.89873185\n2 9.24758856 -1575.52419854\n2 10.65233177 5818.99345107\nN p\n2 13.36254584 692.84041989\n2 6.66868769 -1608.57139763\n2 21.42932984 104.56895861\n2 17.19298082 -425.86377225\n2 9.84724728 -599.53455427\n2 6.79758673 1832.08230714\n", "vdz": "N s\n43.206002 -0.001213\n26.727173 0.012840\n16.609774 -0.068103\n10.432086 0.189694\n6.447445 -0.212684\n3.826443 -0.077167\n2.180335 0.028669\n0.798095 0.403618\n0.322841 0.530966\n0.131215 0.182598\nN s\n0.163416 1.0\nN s\n0.122460 1.0\nN p\n36.767983 -0.000609\n22.853384 0.006554\n14.484286 -0.033026\n9.198996 0.066518\n5.097339 0.043165\n2.412612 0.154619\n1.087148 0.278518\n0.489455 0.354003\n0.216608 0.282811\n0.091866 0.085110\nN p\n0.211689 1.0\nN p\n0.046098 1.0\nN d\n0.825804 1.0\nN d\n0.220931 1.0\n", "vtz": "N s\n43.206002 -0.001213\n26.727173 0.012840\n16.609774 -0.068103\n10.432086 0.189694\n6.447445 -0.212684\n3.826443 -0.077167\n2.180335 0.028669\n0.798095 0.403618\n0.322841 0.530966\n0.131215 0.182598\nN s\n1.290244 1.0\nN s\n0.175760 1.0\nN s\n0.091750 1.0\nN p\n36.767983 -0.000609\n22.853384 0.006554\n14.484286 -0.033026\n9.198996 0.066518\n5.097339 0.043165\n2.412612 0.154619\n1.087148 0.278518\n0.489455 0.354003\n0.216608 0.282811\n0.091866 0.085110\nN p\n0.535461 1.0\nN p\n0.177257 1.0\nN p\n0.040012 1.0\nN d\n1.659572 1.0\nN d\n0.475498 1.0\nN d\n0.143329 1.0\nN f\n1.088590 1.0\nN f\n0.357025 1.0\n", "vqz": "N s\n43.206002 -0.001213\n26.727173 0.012840\n16.609774 -0.068103\n10.432086 0.189694\n6.447445 -0.212684\n3.826443 -0.077167\n2.180335 0.028669\n0.798095 0.403618\n0.322841 0.530966\n0.131215 0.182598\nN s\n1.163300 1.0\nN s\n0.422110 1.0\nN s\n0.153164 1.0\nN s\n0.055876 1.0\nN p\n36.767983 -0.000609\n22.853384 0.006554\n14.484286 -0.033026\n9.198996 0.066518\n5.097339 0.043165\n2.412612 0.154619\n1.087148 0.278518\n0.489455 0.354003\n0.216608 0.282811\n0.091866 0.085110\nN p\n1.104777 1.0\nN p\n0.398412 1.0\nN p\n0.143677 1.0\nN p\n0.033749 1.0\nN d\n2.839843 1.0\nN d\n0.986697 1.0\nN d\n0.342825 1.0\nN d\n0.106592 1.0\nN f\n1.933835 1.0\nN f\n0.670779 1.0\nN f\n0.238498 1.0\nN g\n1.413156 1.0\nN g\n0.531695 1.0\n", "v5z": "N s\n43.206002 -0.001213\n26.727173 0.012840\n16.609774 -0.068103\n10.432086 0.189694\n6.447445 -0.212684\n3.826443 -0.077167\n2.180335 0.028669\n0.798095 0.403618\n0.322841 0.530966\n0.131215 0.182598\nN s\n1.677404 1.0\nN s\n0.700176 1.0\nN s\n0.292264 1.0\nN s\n0.121995 1.0\nN s\n0.041900 1.0\nN p\n36.767983 -0.000609\n22.853384 0.006554\n14.484286 -0.033026\n9.198996 0.066518\n5.097339 0.043165\n2.412612 0.154619\n1.087148 0.278518\n0.489455 0.354003\n0.216608 0.282811\n0.091866 0.085110\nN p\n1.749099 1.0\nN p\n0.714832 1.0\nN p\n0.292141 1.0\nN p\n0.119393 1.0\nN p\n0.028217 1.0\nN d\n4.718000 1.0\nN d\n1.843232 1.0\nN d\n0.720113 1.0\nN d\n0.281334 1.0\nN d\n0.091376 1.0\nN f\n3.155000 1.0\nN f\n1.281324 1.0\nN f\n0.520376 1.0\nN f\n0.189026 1.0\nN g\n2.349015 1.0\nN g\n0.924017 1.0\nN g\n0.371626 1.0\nN h\n1.877770 1.0\nN h\n0.786700 1.0\n" }, "F": { "ecp": "F nelec 2\nF ul\n1 12.89214728 7.00000000\n2 20.88013165 755.86090974\n2 12.65455117 -689.79490183\n2 18.97326463 -1406.93476145\n2 14.88225664 1319.74038541\n3 9.47827462 90.24503097\nF s\n2 10.74189829 6988.99051508\n2 11.07441348 -10522.47783798\n2 13.39936965 68426.75127222\n2 13.55132121 -65647.64009153\n2 17.16963272 901.29566448\n2 10.35161190 -123.91760964\nF p\n2 10.32378159 -358.47443046\n2 12.88122899 2283.81240878\n2 15.14135899 -3454.24444293\n2 19.25531673 2057.97947277\n2 25.33643186 -1069.26724027\n2 26.76721049 524.85208644\n", "vdz": "F s\n74.852401 -0.001766\n46.401251 0.013356\n28.804663 -0.062645\n18.017927 0.188172\n11.388912 -0.232313\n5.668396 -0.067185\n2.258516 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0.995188\n3.30202494 -1.640084\n1.73290764 0.864523\n0.86033787 0.375338\n0.48836640 -1.023846\n0.23725388 0.624692\n0.10565308 0.051305\n0.04670613 -0.387384\n0.02092600 0.235234\nSc s\n0.02092600 1.0\nSc s\n0.00937558 1.0\nSc p\n41.12697558 0.001162\n22.43738592 -0.006345\n11.25885190 0.030743\n6.08582478 -0.083979\n3.77549759 -0.031739\n2.17906519 0.232763\n1.07491872 0.420436\n0.55241218 0.351975\n0.28150940 0.143464\n0.12312886 0.016009\n0.05385510 0.000238\n0.02355558 0.000253\nSc p\n41.12697558 -0.000251\n22.43738592 0.001425\n11.25885190 -0.007434\n6.08582478 0.022493\n3.77549759 0.004514\n2.17906519 -0.065531\n1.07491872 -0.124901\n0.55241218 -0.130795\n0.28150940 0.004026\n0.12312886 0.357311\n0.05385510 0.542386\n0.02355558 0.222946\nSc p\n41.12697558 0.000750\n22.43738592 -0.005324\n11.25885190 0.036317\n6.08582478 -0.128743\n3.77549759 -0.111241\n2.17906519 0.885319\n1.07491872 0.360809\n0.55241218 -0.905956\n0.28150940 -0.571279\n0.12312886 0.605181\n0.05385510 0.434505\n0.02355558 0.006638\nSc p\n41.12697558 0.002873\n22.43738592 -0.016844\n11.25885190 0.106291\n6.08582478 -0.534434\n3.77549759 0.644878\n2.17906519 1.429539\n1.07491872 -1.729479\n0.55241218 -0.734337\n0.28150940 1.673094\n0.12312886 -0.107797\n0.05385510 -0.632158\n0.02355558 -0.000380\nSc p\n41.12697558 0.003480\n22.43738592 -0.021116\n11.25885190 0.166646\n6.08582478 -1.288036\n3.77549759 3.388618\n2.17906519 -1.618785\n1.07491872 -2.355073\n0.55241218 3.572607\n0.28150940 -1.451258\n0.12312886 -0.872964\n0.05385510 0.978001\n0.02355558 -0.007300\nSc p\n41.12697558 0.026218\n22.43738592 -0.118118\n11.25885190 0.337607\n6.08582478 0.439658\n3.77549759 -5.117565\n2.17906519 7.839221\n1.07491872 -5.902535\n0.55241218 2.084260\n0.28150940 1.320260\n0.12312886 -2.294961\n0.05385510 1.288912\n0.02355558 -0.017527\nSc p\n0.02355558 1.0\nSc p\n0.01030293 1.0\nSc d\n23.41055103 -0.002062\n9.57667856 0.014373\n5.80916551 0.096933\n2.24207749 0.204502\n1.03019541 0.261896\n0.49142269 0.313820\n0.21727354 0.282419\n0.10003285 0.152870\n0.04583255 0.056392\n0.02097146 0.002436\nSc d\n23.41055103 0.003535\n9.57667856 -0.025168\n5.80916551 -0.060099\n2.24207749 -0.368533\n1.03019541 -0.412806\n0.49142269 0.112621\n0.21727354 0.354072\n0.10003285 0.347875\n0.04583255 0.162376\n0.02097146 0.016749\nSc d\n23.41055103 0.002501\n9.57667856 -0.019625\n5.80916551 -0.034612\n2.24207749 -0.649215\n1.03019541 0.031659\n0.49142269 0.757063\n0.21727354 0.171349\n0.10003285 -0.460880\n0.04583255 -0.349034\n0.02097146 -0.046066\nSc d\n23.41055103 -0.011570\n9.57667856 0.079744\n5.80916551 -0.467896\n2.24207749 -0.798372\n1.03019541 1.536287\n0.49142269 -0.368713\n0.21727354 -0.686231\n0.10003285 0.217341\n0.04583255 0.392707\n0.02097146 0.053927\nSc d\n23.41055103 0.043445\n9.57667856 -0.356608\n5.80916551 1.249524\n2.24207749 -0.703228\n1.03019541 -0.842953\n0.49142269 1.907469\n0.21727354 -1.423039\n0.10003285 0.022027\n0.04583255 0.498462\n0.02097146 0.120457\nSc d\n0.02097146 1.0\nSc d\n0.00959584 1.0\nSc f\n2.763387 1.0\nSc f\n1.108540 1.0\nSc f\n0.444692 1.0\nSc f\n0.178390 1.0\nSc f\n0.07156187 1.0\nSc g\n3.007906 1.0\nSc g\n1.291706 1.0\nSc g\n0.554705 1.0\nSc g\n0.23821026 1.0\nSc h\n3.097724 1.0\nSc h\n1.307474 1.0\nSc h\n0.55185299 1.0\nSc i\n2.517256 1.0\nSc i\n1.06247256 1.0\n" }, "Ti": { "ecp": "Ti nelec 10\nTi ul\n1 8.52499277 12.00000000\n2 15.24334130 2048.39512837\n2 9.82605516 -812.71625987\n2 13.73638629 -6663.62886396\n2 12.65450510 5396.93874773\n3 7.54790686 102.29991323\nTi s\n2 6.07854372 -5355.67455847\n2 6.60870356 4802.76911085\n2 5.40803832 1304.66429039\n2 10.43037595 -1133.61681175\n2 18.40796253 -258.77562194\n2 15.38428800 672.53886697\nTi p\n2 9.60319864 56981.17339652\n2 9.66270511 -57002.97844363\n2 15.06515908 1335.72576887\n2 16.36599976 -813.49634683\n2 7.86420177 -720.45341501\n2 10.25452653 239.69852194\nTi d\n2 10.56650824 -4262.72074057\n2 2.71368379 -1.34753473\n2 9.33780917 1569.82864567\n2 31.60560687 -0.45387550\n2 12.28030141 5034.44351544\n2 13.36770170 -2350.67846378\n", "vdz": "Ti s\n37.13946663 0.002411\n11.66061728 -0.575963\n8.97511530 2.645948\n7.67011905 -2.362876\n3.44923714 -0.059842\n1.58705441 0.244002\n0.95387432 0.585930\n0.47300537 0.378609\n0.22030410 0.031099\n0.10349534 0.004602\n0.04822069 0.000609\n0.02266390 0.001044\nTi s\n37.13946663 -0.000363\n11.66061728 0.129591\n8.97511530 -0.625086\n7.67011905 0.572499\n3.44923714 0.016652\n1.58705441 -0.073052\n0.95387432 -0.203234\n0.47300537 -0.251131\n0.22030410 -0.044619\n0.10349534 0.389050\n0.04822069 0.591401\n0.02266390 0.208165\nTi s\n37.13946663 -0.001116\n11.66061728 0.508798\n8.97511530 -2.594276\n7.67011905 2.468935\n3.44923714 0.026471\n1.58705441 -1.131730\n0.95387432 -0.392618\n0.47300537 0.479234\n0.22030410 0.927545\n0.10349534 0.387481\n0.04822069 -0.588339\n0.02266390 -0.396132\nTi s\n0.02266390 1.0\nTi s\n0.01065211 1.0\nTi p\n44.38520603 0.000557\n23.85822456 -0.004857\n12.73507149 0.027448\n6.00842867 -0.150306\n3.96301478 0.092203\n2.13751474 0.210744\n1.20712576 0.397756\n0.62000194 0.354359\n0.30900057 0.130823\n0.12918293 0.012952\n0.05400711 -0.000125\n0.02257859 0.000245\nTi p\n44.38520603 -0.000077\n23.85822456 0.000906\n12.73507149 -0.006126\n6.00842867 0.038285\n3.96301478 -0.027356\n2.13751474 -0.059665\n1.20712576 -0.115513\n0.62000194 -0.130421\n0.30900057 0.025358\n0.12918293 0.394962\n0.05400711 0.548310\n0.02257859 0.169017\nTi p\n44.38520603 0.000315\n23.85822456 -0.004549\n12.73507149 0.035032\n6.00842867 -0.269496\n3.96301478 0.220568\n2.13751474 0.779761\n1.20712576 0.240982\n0.62000194 -0.859612\n0.30900057 -0.578446\n0.12918293 0.638634\n0.05400711 0.393609\n0.02257859 -0.003210\nTi p\n0.02257859 1.0\nTi p\n0.00943936 1.0\nTi d\n29.31465998 -0.000519\n13.63067536 -0.007186\n8.04907964 0.095441\n3.25682476 0.170565\n1.47405400 0.278820\n0.66141289 0.324798\n0.29673638 0.280135\n0.13456087 0.172066\n0.06095666 0.058237\n0.02784531 0.004588\nTi d\n29.31465998 0.002631\n13.63067536 -0.005278\n8.04907964 -0.065213\n3.25682476 -0.254704\n1.47405400 -0.486598\n0.66141289 0.011811\n0.29673638 0.338416\n0.13456087 0.386607\n0.06095666 0.182743\n0.02784531 0.018903\nTi d\n0.02784531 1.0\nTi d\n0.01271987 1.0\nTi f\n1.635357 1.0\nTi f\n0.74703931 1.0\n", "vtz": "Ti s\n37.13946663 0.002411\n11.66061728 -0.575963\n8.97511530 2.645948\n7.67011905 -2.362876\n3.44923714 -0.059842\n1.58705441 0.244002\n0.95387432 0.585930\n0.47300537 0.378609\n0.22030410 0.031099\n0.10349534 0.004602\n0.04822069 0.000609\n0.02266390 0.001044\nTi s\n37.13946663 -0.000363\n11.66061728 0.129591\n8.97511530 -0.625086\n7.67011905 0.572499\n3.44923714 0.016652\n1.58705441 -0.073052\n0.95387432 -0.203234\n0.47300537 -0.251131\n0.22030410 -0.044619\n0.10349534 0.389050\n0.04822069 0.591401\n0.02266390 0.208165\nTi s\n37.13946663 -0.001048\n11.66061728 0.513626\n8.97511530 -2.629900\n7.67011905 2.506927\n3.44923714 0.034363\n1.58705441 -1.199876\n0.95387432 -0.360111\n0.47300537 0.526538\n0.22030410 0.906119\n0.10349534 0.354604\n0.04822069 -0.569496\n0.02266390 -0.388471\nTi s\n37.13946663 -0.002126\n11.66061728 0.777822\n8.97511530 -4.101997\n7.67011905 4.037004\n3.44923714 -0.301669\n1.58705441 -2.544268\n0.95387432 1.067498\n0.47300537 2.188092\n0.22030410 -0.737717\n0.10349534 -1.595594\n0.04822069 0.519723\n0.02266390 0.702092\nTi s\n0.02266390 1.0\nTi s\n0.01065211 1.0\nTi p\n44.38520603 0.000557\n23.85822456 -0.004857\n12.73507149 0.027448\n6.00842867 -0.150306\n3.96301478 0.092203\n2.13751474 0.210744\n1.20712576 0.397756\n0.62000194 0.354359\n0.30900057 0.130823\n0.12918293 0.012952\n0.05400711 -0.000125\n0.02257859 0.000245\nTi p\n44.38520603 -0.000077\n23.85822456 0.000906\n12.73507149 -0.006126\n6.00842867 0.038285\n3.96301478 -0.027356\n2.13751474 -0.059665\n1.20712576 -0.115513\n0.62000194 -0.130421\n0.30900057 0.025358\n0.12918293 0.394962\n0.05400711 0.548310\n0.02257859 0.169017\nTi p\n44.38520603 0.000257\n23.85822456 -0.004273\n12.73507149 0.034307\n6.00842867 -0.267580\n3.96301478 0.215700\n2.13751474 0.806890\n1.20712576 0.194864\n0.62000194 -0.880260\n0.30900057 -0.530792\n0.12918293 0.664296\n0.05400711 0.379472\n0.02257859 -0.003174\nTi p\n44.38520603 0.000117\n23.85822456 -0.005201\n12.73507149 0.057541\n6.00842867 -0.690259\n3.96301478 1.216970\n2.13751474 1.017989\n1.20712576 -1.674556\n0.62000194 -0.722613\n0.30900057 1.629515\n0.12918293 -0.172012\n0.05400711 -0.594627\n0.02257859 0.019229\nTi p\n0.02257859 1.0\nTi p\n0.00943936 1.0\nTi d\n29.31465998 -0.000519\n13.63067536 -0.007186\n8.04907964 0.095441\n3.25682476 0.170565\n1.47405400 0.278820\n0.66141289 0.324798\n0.29673638 0.280135\n0.13456087 0.172066\n0.06095666 0.058237\n0.02784531 0.004588\nTi d\n29.31465998 0.002823\n13.63067536 -0.006527\n8.04907964 -0.061261\n3.25682476 -0.257858\n1.47405400 -0.489583\n0.66141289 0.014563\n0.29673638 0.349211\n0.13456087 0.382975\n0.06095666 0.175115\n0.02784531 0.017645\nTi d\n29.31465998 0.007279\n13.63067536 -0.034900\n8.04907964 0.005127\n3.25682476 -0.547554\n1.47405400 -0.249327\n0.66141289 0.883201\n0.29673638 0.185008\n0.13456087 -0.439752\n0.06095666 -0.351350\n0.02784531 -0.032892\nTi d\n0.02784531 1.0\nTi d\n0.01271987 1.0\nTi f\n2.226593 1.0\nTi f\n0.630802 1.0\nTi f\n0.17870852 1.0\nTi g\n2.043434 1.0\nTi g\n0.57891237 1.0\n", "vqz": "Ti s\n37.13946663 0.002411\n11.66061728 -0.575963\n8.97511530 2.645948\n7.67011905 -2.362876\n3.44923714 -0.059842\n1.58705441 0.244002\n0.95387432 0.585930\n0.47300537 0.378609\n0.22030410 0.031099\n0.10349534 0.004602\n0.04822069 0.000609\n0.02266390 0.001044\nTi s\n37.13946663 -0.000363\n11.66061728 0.129591\n8.97511530 -0.625086\n7.67011905 0.572499\n3.44923714 0.016652\n1.58705441 -0.073052\n0.95387432 -0.203234\n0.47300537 -0.251131\n0.22030410 -0.044619\n0.10349534 0.389050\n0.04822069 0.591401\n0.02266390 0.208165\nTi s\n37.13946663 -0.001115\n11.66061728 0.519670\n8.97511530 -2.657294\n7.67011905 2.533238\n3.44923714 0.024774\n1.58705441 -1.195577\n0.95387432 -0.355978\n0.47300537 0.518177\n0.22030410 0.914245\n0.10349534 0.348281\n0.04822069 -0.566441\n0.02266390 -0.389331\nTi s\n37.13946663 -0.002329\n11.66061728 0.799099\n8.97511530 -4.200932\n7.67011905 4.132106\n3.44923714 -0.327220\n1.58705441 -2.567932\n0.95387432 1.125856\n0.47300537 2.155366\n0.22030410 -0.743551\n0.10349534 -1.579371\n0.04822069 0.515995\n0.02266390 0.699247\nTi s\n37.13946663 0.006064\n11.66061728 -1.642157\n8.97511530 9.196550\n7.67011905 -9.630064\n3.44923714 3.376611\n1.58705441 2.286739\n0.95387432 -6.165423\n0.47300537 2.656283\n0.22030410 1.918514\n0.10349534 -2.202132\n0.04822069 -0.293714\n0.02266390 0.961713\nTi s\n0.02266390 1.0\nTi s\n0.01065211 1.0\nTi p\n44.38520603 0.000557\n23.85822456 -0.004857\n12.73507149 0.027448\n6.00842867 -0.150306\n3.96301478 0.092203\n2.13751474 0.210744\n1.20712576 0.397756\n0.62000194 0.354359\n0.30900057 0.130823\n0.12918293 0.012952\n0.05400711 -0.000125\n0.02257859 0.000245\nTi p\n44.38520603 -0.000077\n23.85822456 0.000906\n12.73507149 -0.006126\n6.00842867 0.038285\n3.96301478 -0.027356\n2.13751474 -0.059665\n1.20712576 -0.115513\n0.62000194 -0.130421\n0.30900057 0.025358\n0.12918293 0.394962\n0.05400711 0.548310\n0.02257859 0.169017\nTi p\n44.38520603 0.000289\n23.85822456 -0.004068\n12.73507149 0.031182\n6.00842867 -0.242448\n3.96301478 0.198909\n2.13751474 0.720192\n1.20712576 0.162963\n0.62000194 -0.788053\n0.30900057 -0.456042\n0.12918293 0.594094\n0.05400711 0.321239\n0.02257859 -0.002282\nTi p\n44.38520603 0.000322\n23.85822456 -0.006293\n12.73507149 0.061433\n6.00842867 -0.709428\n3.96301478 1.230546\n2.13751474 1.099591\n1.20712576 -1.801490\n0.62000194 -0.680724\n0.30900057 1.665036\n0.12918293 -0.194409\n0.05400711 -0.605253\n0.02257859 0.020232\nTi p\n44.38520603 -0.006431\n23.85822456 0.028410\n12.73507149 -0.038493\n6.00842867 -0.726428\n3.96301478 2.460211\n2.13751474 -1.502353\n1.20712576 -1.404761\n0.62000194 2.497509\n0.30900057 -1.029217\n0.12918293 -0.611426\n0.05400711 0.750291\n0.02257859 -0.038783\nTi p\n0.02257859 1.0\nTi p\n0.00943936 1.0\nTi d\n29.31465998 -0.000519\n13.63067536 -0.007186\n8.04907964 0.095441\n3.25682476 0.170565\n1.47405400 0.278820\n0.66141289 0.324798\n0.29673638 0.280135\n0.13456087 0.172066\n0.06095666 0.058237\n0.02784531 0.004588\nTi d\n29.31465998 0.002810\n13.63067536 -0.006479\n8.04907964 -0.060988\n3.25682476 -0.258291\n1.47405400 -0.490090\n0.66141289 0.014554\n0.29673638 0.352182\n0.13456087 0.382358\n0.06095666 0.172767\n0.02784531 0.017366\nTi d\n29.31465998 0.007744\n13.63067536 -0.037639\n8.04907964 0.009879\n3.25682476 -0.574581\n1.47405400 -0.215187\n0.66141289 0.874455\n0.29673638 0.174962\n0.13456087 -0.439503\n0.06095666 -0.344031\n0.02784531 -0.031851\nTi d\n29.31465998 -0.001945\n13.63067536 0.029001\n8.04907964 -0.276270\n3.25682476 -0.946826\n1.47405400 1.286980\n0.66141289 0.065529\n0.29673638 -0.957094\n0.13456087 0.325461\n0.06095666 0.369531\n0.02784531 0.058554\nTi d\n0.02784531 1.0\nTi d\n0.01271987 1.0\nTi f\n2.750207 1.0\nTi f\n0.966241 1.0\nTi f\n0.339471 1.0\nTi f\n0.11926688 1.0\nTi g\n2.807857 1.0\nTi g\n1.018064 1.0\nTi g\n0.36912644 1.0\nTi h\n2.388057 1.0\nTi h\n0.86585420 1.0\n", "v5z": "Ti s\n37.13946663 0.002411\n11.66061728 -0.575963\n8.97511530 2.645948\n7.67011905 -2.362876\n3.44923714 -0.059842\n1.58705441 0.244002\n0.95387432 0.585930\n0.47300537 0.378609\n0.22030410 0.031099\n0.10349534 0.004602\n0.04822069 0.000609\n0.02266390 0.001044\nTi s\n37.13946663 -0.000363\n11.66061728 0.129591\n8.97511530 -0.625086\n7.67011905 0.572499\n3.44923714 0.016652\n1.58705441 -0.073052\n0.95387432 -0.203234\n0.47300537 -0.251131\n0.22030410 -0.044619\n0.10349534 0.389050\n0.04822069 0.591401\n0.02266390 0.208165\nTi s\n37.13946663 -0.001117\n11.66061728 0.519184\n8.97511530 -2.654679\n7.67011905 2.530826\n3.44923714 0.024214\n1.58705441 -1.191295\n0.95387432 -0.363032\n0.47300537 0.526137\n0.22030410 0.905421\n0.10349534 0.354812\n0.04822069 -0.568056\n0.02266390 -0.390015\nTi s\n37.13946663 -0.002415\n11.66061728 0.806588\n8.97511530 -4.234587\n7.67011905 4.164765\n3.44923714 -0.343504\n1.58705441 -2.541549\n0.95387432 1.102667\n0.47300537 2.159768\n0.22030410 -0.737131\n0.10349534 -1.585195\n0.04822069 0.516922\n0.02266390 0.699955\nTi s\n37.13946663 0.006912\n11.66061728 -1.732205\n8.97511530 9.610906\n7.67011905 -10.028645\n3.44923714 3.529481\n1.58705441 2.141997\n0.95387432 -6.111314\n0.47300537 2.711914\n0.22030410 1.841537\n0.10349534 -2.161152\n0.04822069 -0.289527\n0.02266390 0.949254\nTi s\n37.13946663 -0.008748\n11.66061728 -0.273209\n8.97511530 4.295497\n7.67011905 -6.042466\n3.44923714 5.598803\n1.58705441 -5.961386\n0.95387432 1.108201\n0.47300537 4.281990\n0.22030410 -4.422332\n0.10349534 1.220131\n0.04822069 1.586500\n0.02266390 -1.300950\nTi s\n0.02266390 1.0\nTi s\n0.01065211 1.0\nTi p\n44.38520603 0.000557\n23.85822456 -0.004857\n12.73507149 0.027448\n6.00842867 -0.150306\n3.96301478 0.092203\n2.13751474 0.210744\n1.20712576 0.397756\n0.62000194 0.354359\n0.30900057 0.130823\n0.12918293 0.012952\n0.05400711 -0.000125\n0.02257859 0.000245\nTi p\n44.38520603 -0.000077\n23.85822456 0.000906\n12.73507149 -0.006126\n6.00842867 0.038285\n3.96301478 -0.027356\n2.13751474 -0.059665\n1.20712576 -0.115513\n0.62000194 -0.130421\n0.30900057 0.025358\n0.12918293 0.394962\n0.05400711 0.548310\n0.02257859 0.169017\nTi p\n44.38520603 0.000372\n23.85822456 -0.004547\n12.73507149 0.033152\n6.00842867 -0.250794\n3.96301478 0.209436\n2.13751474 0.725806\n1.20712576 0.166574\n0.62000194 -0.800426\n0.30900057 -0.464507\n0.12918293 0.606081\n0.05400711 0.333189\n0.02257859 -0.002683\nTi p\n44.38520603 0.000856\n23.85822456 -0.009014\n12.73507149 0.070481\n6.00842867 -0.759095\n3.96301478 1.315221\n2.13751474 1.059312\n1.20712576 -1.828719\n0.62000194 -0.630378\n0.30900057 1.641939\n0.12918293 -0.201267\n0.05400711 -0.594648\n0.02257859 0.020119\nTi p\n44.38520603 -0.007543\n23.85822456 0.032671\n12.73507149 -0.035786\n6.00842867 -1.010365\n3.96301478 3.278642\n2.13751474 -1.926213\n1.20712576 -1.977947\n0.62000194 3.429623\n0.30900057 -1.443158\n0.12918293 -0.782212\n0.05400711 0.989878\n0.02257859 -0.050046\nTi p\n44.38520603 -0.050657\n23.85822456 0.255538\n12.73507149 -0.743902\n6.00842867 1.314343\n3.96301478 2.285304\n2.13751474 -7.248820\n1.20712576 6.853996\n0.62000194 -2.365385\n0.30900057 -1.028764\n0.12918293 2.034500\n0.05400711 -1.252798\n0.02257859 0.065709\nTi p\n0.02257859 1.0\nTi p\n0.00943936 1.0\nTi d\n29.31465998 -0.000519\n13.63067536 -0.007186\n8.04907964 0.095441\n3.25682476 0.170565\n1.47405400 0.278820\n0.66141289 0.324798\n0.29673638 0.280135\n0.13456087 0.172066\n0.06095666 0.058237\n0.02784531 0.004588\nTi d\n29.31465998 0.002796\n13.63067536 -0.006399\n8.04907964 -0.061132\n3.25682476 -0.257807\n1.47405400 -0.491130\n0.66141289 0.014986\n0.29673638 0.353750\n0.13456087 0.381340\n0.06095666 0.172336\n0.02784531 0.017139\nTi d\n29.31465998 0.007527\n13.63067536 -0.036527\n8.04907964 0.008060\n3.25682476 -0.579631\n1.47405400 -0.206687\n0.66141289 0.873007\n0.29673638 0.169503\n0.13456087 -0.435216\n0.06095666 -0.345166\n0.02784531 -0.031419\nTi d\n29.31465998 -0.002189\n13.63067536 0.029299\n8.04907964 -0.269754\n3.25682476 -0.966362\n1.47405400 1.323640\n0.66141289 0.022556\n0.29673638 -0.928366\n0.13456087 0.315614\n0.06095666 0.373341\n0.02784531 0.056451\nTi d\n29.31465998 0.055356\n13.63067536 -0.358972\n8.04907964 1.061603\n3.25682476 -0.128808\n1.47405400 -1.447525\n0.66141289 2.222500\n0.29673638 -1.541379\n0.13456087 0.042857\n0.06095666 0.497997\n0.02784531 0.103995\nTi d\n0.02784531 1.0\nTi d\n0.01271987 1.0\nTi f\n3.369060 1.0\nTi f\n1.371675 1.0\nTi f\n0.558462 1.0\nTi f\n0.227371 1.0\nTi f\n0.09257133 1.0\nTi g\n3.526999 1.0\nTi g\n1.498801 1.0\nTi g\n0.636916 1.0\nTi g\n0.27065767 1.0\nTi h\n3.548000 1.0\nTi h\n1.461243 1.0\nTi h\n0.60181259 1.0\nTi i\n2.842487 1.0\nTi i\n1.17067761 1.0\n" }, "V": { "ecp": "V nelec 10\nV ul\n1 8.85341849 13.00000000\n2 14.12393489 1867.96836466\n2 10.01469125 -417.21852960\n2 16.87739786 -6735.41034163\n2 17.42661229 5248.95199150\n3 8.14766139 115.09444037\nV s\n2 10.17161428 8429.89768085\n2 6.62108601 -4738.08694540\n2 6.44072060 3874.69004628\n2 11.26222343 -9817.80452096\n2 19.82459033 -286.16022228\n2 14.35299938 2571.80634504\nV p\n2 10.25117807 40641.17869487\n2 10.49106006 -41559.00487832\n2 13.78691880 3357.33248976\n2 16.29479305 -896.47755921\n2 7.79003518 -1904.45864373\n2 6.62830213 382.37577830\nV d\n2 8.60147700 4615.05527413\n2 10.66674565 -3671.60281242\n2 15.19026557 4480.50015686\n2 8.06189603 -2591.12632756\n2 19.82232597 2587.18683714\n2 18.22318105 -5431.92186158\n", "vdz": "V s\n33.51168105 0.006845\n15.38532624 -0.214557\n9.96227367 1.392425\n8.05943355 -1.485929\n3.69603340 -0.026725\n1.49220279 0.457681\n0.84622253 0.506886\n0.43855031 0.249453\n0.21023880 0.007109\n0.10224220 0.007055\n0.04832462 -0.000443\n0.02406855 0.001278\nV s\n33.51168105 -0.001211\n15.38532624 0.046970\n9.96227367 -0.329808\n8.05943355 0.363635\n3.69603340 0.005985\n1.49220279 -0.140857\n0.84622253 -0.203846\n0.43855031 -0.200776\n0.21023880 0.022081\n0.10224220 0.429765\n0.04832462 0.534383\n0.02406855 0.187984\nV s\n33.51168105 -0.006871\n15.38532624 0.226397\n9.96227367 -1.640881\n8.05943355 1.900984\n3.69603340 -0.211293\n1.49220279 -1.475616\n0.84622253 0.220931\n0.43855031 0.532517\n0.21023880 0.907357\n0.10224220 0.106097\n0.04832462 -0.528638\n0.02406855 -0.336810\nV s\n0.02406855 1.0\nV s\n0.01198757 1.0\nV p\n49.83779697 0.000413\n25.60370921 -0.003442\n10.40982442 0.097153\n7.71483683 -0.206888\n4.49868206 0.083281\n2.48212838 0.186621\n1.43870190 0.395144\n0.72090362 0.377883\n0.34433020 0.134629\n0.13162828 0.011074\n0.05284968 -0.000426\n0.02121951 0.000256\nV p\n49.83779697 -0.000029\n25.60370921 0.000502\n10.40982442 -0.020934\n7.71483683 0.047431\n4.49868206 -0.020701\n2.48212838 -0.057583\n1.43870190 -0.106451\n0.72090362 -0.140229\n0.34433020 0.043257\n0.13162828 0.438687\n0.05284968 0.536785\n0.02121951 0.125460\nV p\n49.83779697 0.000090\n25.60370921 -0.002342\n10.40982442 0.125465\n7.71483683 -0.321923\n4.49868206 0.194460\n2.48212838 0.693755\n1.43870190 0.323454\n0.72090362 -0.875978\n0.34433020 -0.540174\n0.13162828 0.696850\n0.05284968 0.327275\n0.02121951 -0.009315\nV p\n0.02121951 1.0\nV p\n0.00851977 1.0\nV d\n34.27504048 0.000678\n16.12418185 -0.017858\n9.59474528 0.107867\n3.86908610 0.173949\n1.82728072 0.268830\n0.85799457 0.321303\n0.38035078 0.300128\n0.15533087 0.170792\n0.06318167 0.035148\n0.03734397 0.003549\nV d\n34.27504048 0.000411\n16.12418185 0.011699\n9.59474528 -0.096988\n3.86908610 -0.225228\n1.82728072 -0.395141\n0.85799457 -0.078275\n0.38035078 0.304500\n0.15533087 0.474064\n0.06318167 0.204620\n0.03734397 0.016541\nV d\n0.03734397 1.0\nV d\n0.02207241 1.0\nV f\n1.853039 1.0\nV f\n1.09525170 1.0\n", "vtz": "V s\n33.51168105 0.006845\n15.38532624 -0.214557\n9.96227367 1.392425\n8.05943355 -1.485929\n3.69603340 -0.026725\n1.49220279 0.457681\n0.84622253 0.506886\n0.43855031 0.249453\n0.21023880 0.007109\n0.10224220 0.007055\n0.04832462 -0.000443\n0.02406855 0.001278\nV s\n33.51168105 -0.001211\n15.38532624 0.046970\n9.96227367 -0.329808\n8.05943355 0.363635\n3.69603340 0.005985\n1.49220279 -0.140857\n0.84622253 -0.203846\n0.43855031 -0.200776\n0.21023880 0.022081\n0.10224220 0.429765\n0.04832462 0.534383\n0.02406855 0.187984\nV s\n33.51168105 -0.007111\n15.38532624 0.233807\n9.96227367 -1.696490\n8.05943355 1.967562\n3.69603340 -0.221986\n1.49220279 -1.566848\n0.84622253 0.314532\n0.43855031 0.552762\n0.21023880 0.874830\n0.10224220 0.073061\n0.04832462 -0.502940\n0.02406855 -0.328304\nV s\n33.51168105 -0.013861\n15.38532624 0.372746\n9.96227367 -2.690047\n8.05943355 3.225629\n3.69603340 -0.892796\n1.49220279 -2.437526\n0.84622253 2.347767\n0.43855031 1.223514\n0.21023880 -1.131537\n0.10224220 -1.231287\n0.04832462 0.586808\n0.02406855 0.648032\nV s\n0.02406855 1.0\nV s\n0.01198757 1.0\nV p\n49.83779697 0.000413\n25.60370921 -0.003442\n10.40982442 0.097153\n7.71483683 -0.206888\n4.49868206 0.083281\n2.48212838 0.186621\n1.43870190 0.395144\n0.72090362 0.377883\n0.34433020 0.134629\n0.13162828 0.011074\n0.05284968 -0.000426\n0.02121951 0.000256\nV p\n49.83779697 -0.000029\n25.60370921 0.000502\n10.40982442 -0.020934\n7.71483683 0.047431\n4.49868206 -0.020701\n2.48212838 -0.057583\n1.43870190 -0.106451\n0.72090362 -0.140229\n0.34433020 0.043257\n0.13162828 0.438687\n0.05284968 0.536785\n0.02121951 0.125460\nV p\n49.83779697 0.000042\n25.60370921 -0.002120\n10.40982442 0.123342\n7.71483683 -0.318471\n4.49868206 0.188642\n2.48212838 0.726079\n1.43870190 0.273545\n0.72090362 -0.906715\n0.34433020 -0.478781\n0.13162828 0.723888\n0.05284968 0.310191\n0.02121951 -0.008130\nV p\n49.83779697 0.000299\n25.60370921 0.000309\n10.40982442 -0.131422\n7.71483683 0.419354\n4.49868206 -0.585162\n2.48212838 -0.699409\n1.43870190 0.952990\n0.72090362 0.532068\n0.34433020 -0.999183\n0.13162828 0.152364\n0.05284968 0.334676\n0.02121951 -0.023213\nV p\n0.02121951 1.0\nV p\n0.00851977 1.0\nV d\n34.27504048 0.000678\n16.12418185 -0.017858\n9.59474528 0.107867\n3.86908610 0.173949\n1.82728072 0.268830\n0.85799457 0.321303\n0.38035078 0.300128\n0.15533087 0.170792\n0.06318167 0.035148\n0.03734397 0.003549\nV d\n34.27504048 0.000584\n16.12418185 0.010634\n9.59474528 -0.094271\n3.86908610 -0.228668\n1.82728072 -0.397823\n0.85799457 -0.076182\n0.38035078 0.313255\n0.15533087 0.472762\n0.06318167 0.196314\n0.03734397 0.015996\nV d\n34.27504048 0.003588\n16.12418185 -0.007285\n9.59474528 -0.060176\n3.86908610 -0.418946\n1.82728072 -0.386440\n0.85799457 0.691971\n0.38035078 0.444732\n0.15533087 -0.454572\n0.06318167 -0.398790\n0.03734397 -0.019185\nV d\n0.03734397 1.0\nV d\n0.02207241 1.0\nV f\n2.578583 1.0\nV f\n0.725076 1.0\nV f\n0.20388530 1.0\nV g\n2.326339 1.0\nV g\n0.65414707 1.0\n", "vqz": "V s\n33.51168105 0.006845\n15.38532624 -0.214557\n9.96227367 1.392425\n8.05943355 -1.485929\n3.69603340 -0.026725\n1.49220279 0.457681\n0.84622253 0.506886\n0.43855031 0.249453\n0.21023880 0.007109\n0.10224220 0.007055\n0.04832462 -0.000443\n0.02406855 0.001278\nV s\n33.51168105 -0.001211\n15.38532624 0.046970\n9.96227367 -0.329808\n8.05943355 0.363635\n3.69603340 0.005985\n1.49220279 -0.140857\n0.84622253 -0.203846\n0.43855031 -0.200776\n0.21023880 0.022081\n0.10224220 0.429765\n0.04832462 0.534383\n0.02406855 0.187984\nV s\n33.51168105 -0.007390\n15.38532624 0.238491\n9.96227367 -1.724091\n8.05943355 1.999647\n3.69603340 -0.238256\n1.49220279 -1.556963\n0.84622253 0.309646\n0.43855031 0.556155\n0.21023880 0.875210\n0.10224220 0.066563\n0.04832462 -0.498018\n0.02406855 -0.328938\nV s\n33.51168105 -0.014812\n15.38532624 0.388493\n9.96227367 -2.781270\n8.05943355 3.330758\n3.69603340 -0.944620\n1.49220279 -2.423512\n0.84622253 2.390354\n0.43855031 1.173321\n0.21023880 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0.000582\n16.12418185 0.010626\n9.59474528 -0.094081\n3.86908610 -0.229152\n1.82728072 -0.398003\n0.85799457 -0.077060\n0.38035078 0.316419\n0.15533087 0.472310\n0.06318167 0.193995\n0.03734397 0.015813\nV d\n34.27504048 0.003942\n16.12418185 -0.009290\n9.59474528 -0.056573\n3.86908610 -0.437279\n1.82728072 -0.366316\n0.85799457 0.692165\n0.38035078 0.436052\n0.15533087 -0.456610\n0.06318167 -0.393393\n0.03734397 -0.018597\nV d\n34.27504048 -0.001109\n16.12418185 0.034390\n9.59474528 -0.270394\n3.86908610 -0.936233\n1.82728072 1.031092\n0.85799457 0.469932\n0.38035078 -0.990908\n0.15533087 0.147863\n0.06318167 0.422386\n0.03734397 0.020135\nV d\n0.03734397 1.0\nV d\n0.02207241 1.0\nV f\n3.235390 1.0\nV f\n1.128879 1.0\nV f\n0.393882 1.0\nV f\n0.13743105 1.0\nV g\n3.232259 1.0\nV g\n1.154065 1.0\nV g\n0.41205423 1.0\nV h\n2.694878 1.0\nV h\n0.96219527 1.0\n", "v5z": "V s\n33.51168105 0.006845\n15.38532624 -0.214557\n9.96227367 1.392425\n8.05943355 -1.485929\n3.69603340 -0.026725\n1.49220279 0.457681\n0.84622253 0.506886\n0.43855031 0.249453\n0.21023880 0.007109\n0.10224220 0.007055\n0.04832462 -0.000443\n0.02406855 0.001278\nV s\n33.51168105 -0.001211\n15.38532624 0.046970\n9.96227367 -0.329808\n8.05943355 0.363635\n3.69603340 0.005985\n1.49220279 -0.140857\n0.84622253 -0.203846\n0.43855031 -0.200776\n0.21023880 0.022081\n0.10224220 0.429765\n0.04832462 0.534383\n0.02406855 0.187984\nV s\n33.51168105 -0.007309\n15.38532624 0.237283\n9.96227367 -1.718175\n8.05943355 1.993639\n3.69603340 -0.236044\n1.49220279 -1.560437\n0.84622253 0.311597\n0.43855031 0.559744\n0.21023880 0.868708\n0.10224220 0.070753\n0.04832462 -0.498495\n0.02406855 -0.329472\nV s\n33.51168105 -0.014789\n15.38532624 0.388539\n9.96227367 -2.785642\n8.05943355 3.339273\n3.69603340 -0.957505\n1.49220279 -2.394954\n0.84622253 2.356553\n0.43855031 1.190849\n0.21023880 -1.129257\n0.10224220 -1.214969\n0.04832462 0.577630\n0.02406855 0.649389\nV s\n33.51168105 0.026089\n15.38532624 -0.688475\n9.96227367 5.442408\n8.05943355 -7.072571\n3.69603340 4.399764\n1.49220279 -0.659988\n0.84622253 -4.279566\n0.43855031 3.999019\n0.21023880 0.383595\n0.10224220 -1.815134\n0.04832462 -0.188830\n0.02406855 0.934591\nV s\n33.51168105 0.052570\n15.38532624 -0.552272\n9.96227367 0.357032\n8.05943355 1.626484\n3.69603340 -5.019822\n1.49220279 8.366641\n0.84622253 -6.135172\n0.43855031 -1.160141\n0.21023880 4.390339\n0.10224220 -2.159643\n0.04832462 -1.306859\n0.02406855 1.434411\nV s\n0.02406855 1.0\nV s\n0.01198757 1.0\nV p\n49.83779697 0.000413\n25.60370921 -0.003442\n10.40982442 0.097153\n7.71483683 -0.206888\n4.49868206 0.083281\n2.48212838 0.186621\n1.43870190 0.395144\n0.72090362 0.377883\n0.34433020 0.134629\n0.13162828 0.011074\n0.05284968 -0.000426\n0.02121951 0.000256\nV p\n49.83779697 -0.000029\n25.60370921 0.000502\n10.40982442 -0.020934\n7.71483683 0.047431\n4.49868206 -0.020701\n2.48212838 -0.057583\n1.43870190 -0.106451\n0.72090362 -0.140229\n0.34433020 0.043257\n0.13162828 0.438687\n0.05284968 0.536785\n0.02121951 0.125460\nV p\n49.83779697 0.000171\n25.60370921 -0.002741\n10.40982442 0.132443\n7.71483683 -0.337743\n4.49868206 0.208605\n2.48212838 0.725440\n1.43870190 0.271246\n0.72090362 -0.925779\n0.34433020 -0.461122\n0.13162828 0.732400\n0.05284968 0.295791\n0.02121951 -0.007072\nV p\n49.83779697 -0.000098\n25.60370921 -0.002547\n10.40982442 0.252704\n7.71483683 -0.776214\n4.49868206 1.061780\n2.48212838 1.191744\n1.43870190 -1.746677\n0.72090362 -0.758620\n0.34433020 1.652727\n0.13162828 -0.294678\n0.05284968 -0.536159\n0.02121951 0.037534\nV p\n49.83779697 -0.004807\n25.60370921 0.021237\n10.40982442 0.050965\n7.71483683 -0.778844\n4.49868206 2.767844\n2.48212838 -1.325473\n1.43870190 -2.470735\n0.72090362 3.449306\n0.34433020 -1.436410\n0.13162828 -0.643765\n0.05284968 0.967167\n0.02121951 -0.096013\nV p\n49.83779697 -0.023826\n25.60370921 0.124710\n10.40982442 -1.587697\n7.71483683 2.161793\n4.49868206 2.588534\n2.48212838 -7.527308\n1.43870190 6.503893\n0.72090362 -1.779196\n0.34433020 -1.078107\n0.13162828 1.906083\n0.05284968 -1.320248\n0.02121951 0.145433\nV p\n0.02121951 1.0\nV p\n0.00851977 1.0\nV d\n34.27504048 0.000678\n16.12418185 -0.017858\n9.59474528 0.107867\n3.86908610 0.173949\n1.82728072 0.268830\n0.85799457 0.321303\n0.38035078 0.300128\n0.15533087 0.170792\n0.06318167 0.035148\n0.03734397 0.003549\nV d\n34.27504048 0.000753\n16.12418185 0.009426\n9.59474528 -0.089235\n3.86908610 -0.229809\n1.82728072 -0.421740\n0.85799457 -0.067932\n0.38035078 0.340317\n0.15533087 0.464743\n0.06318167 0.171700\n0.03734397 0.011095\nV d\n34.27504048 0.004421\n16.12418185 -0.012675\n9.59474528 -0.046125\n3.86908610 -0.469833\n1.82728072 -0.345282\n0.85799457 0.754295\n0.38035078 0.376153\n0.15533087 -0.488999\n0.06318167 -0.359837\n0.03734397 -0.007134\nV d\n34.27504048 -0.001593\n16.12418185 0.036356\n9.59474528 -0.269223\n3.86908610 -0.972124\n1.82728072 1.143901\n0.85799457 0.348166\n0.38035078 -0.988399\n0.15533087 0.223393\n0.06318167 0.409362\n0.03734397 0.005889\nV d\n34.27504048 0.045373\n16.12418185 -0.311032\n9.59474528 0.954853\n3.86908610 0.117337\n1.82728072 -1.808363\n0.85799457 2.265042\n0.38035078 -1.184697\n0.15533087 -0.223103\n0.06318167 0.642629\n0.03734397 -0.012759\nV d\n0.03734397 1.0\nV d\n0.02207241 1.0\nV f\n4.065269 1.0\nV f\n1.645092 1.0\nV f\n0.665716 1.0\nV f\n0.269393 1.0\nV f\n0.10901433 1.0\nV g\n4.108705 1.0\nV g\n1.719258 1.0\nV g\n0.719409 1.0\nV g\n0.30103062 1.0\nV h\n4.030097 1.0\nV h\n1.636316 1.0\nV h\n0.66438351 1.0\nV i\n3.165646 1.0\nV i\n1.28532815 1.0\n" }, "Cr": { "ecp": "Cr nelec 10\nCr ul\n1 13.07675203 14.00000000\n2 15.15807582 1258.15550380\n2 4.62785686 -98.60998187\n2 15.41136599 -6552.46055066\n2 15.38690637 5353.09061557\n3 5.24897308 183.07452839\nCr s\n2 9.77680844 -91901.20809480\n2 9.95980111 96320.14803227\n2 8.62275214 3928.31359170\n2 12.29288144 -10977.62459544\n2 18.41316592 -1741.60409682\n2 16.38541961 4413.26493033\nCr p\n2 12.00099996 -22156.17142851\n2 11.46524435 21551.07876111\n2 16.23852226 3703.78784703\n2 18.43861108 -1424.18632323\n2 8.88877941 -1964.93568469\n2 7.52644784 317.50498882\nCr d\n2 11.10668370 -5435.29666496\n2 8.49801115 7350.69608766\n2 12.28065533 2443.80334995\n2 8.18853540 -5401.76770998\n2 14.34306836 3881.23075486\n2 15.24784181 -2855.87137953\n", "vdz": "Cr s\n41.45590127 0.010332\n22.20089455 -0.091393\n12.37022616 0.412444\n7.15443966 -0.722409\n3.63012556 0.039693\n1.88942247 0.321055\n1.04381355 0.652182\n0.47307333 0.264443\n0.22628807 -0.008646\n0.10750747 0.012188\n0.05101028 -0.002420\n0.02423720 0.001733\nCr s\n41.45590127 -0.001971\n22.20089455 0.019152\n12.37022616 -0.094562\n7.15443966 0.178991\n3.63012556 -0.015716\n1.88942247 -0.084882\n1.04381355 -0.243744\n0.47307333 -0.214624\n0.22628807 0.055092\n0.10750747 0.415903\n0.05101028 0.543473\n0.02423720 0.170131\nCr s\n41.45590127 -0.005874\n22.20089455 0.067618\n12.37022616 -0.389148\n7.15443966 0.863039\n3.63012556 -0.192494\n1.88942247 -1.243222\n1.04381355 -0.159486\n0.47307333 0.700740\n0.22628807 0.796397\n0.10750747 0.153618\n0.05101028 -0.585106\n0.02423720 -0.294620\nCr s\n0.02423720 1.0\nCr s\n0.01151614 1.0\nCr p\n28.88080716 -0.002973\n13.19380569 0.044202\n7.25722596 -0.232476\n4.84342676 0.167654\n2.76949909 0.179744\n1.50719356 0.460580\n0.72516508 0.338218\n0.36385743 0.097984\n0.16204617 0.012145\n0.07447705 -0.000948\n0.03422994 0.000821\n0.01573221 -0.000220\nCr p\n28.88080716 0.000536\n13.19380569 -0.009363\n7.25722596 0.054752\n4.84342676 -0.042977\n2.76949909 -0.049244\n1.50719356 -0.128712\n0.72516508 -0.116820\n0.36385743 0.044517\n0.16204617 0.322192\n0.07447705 0.482878\n0.03422994 0.275764\n0.01573221 0.025472\nCr p\n28.88080716 -0.000562\n13.19380569 0.035351\n7.25722596 -0.310475\n4.84342676 0.257585\n2.76949909 0.754226\n1.50719356 0.194922\n0.72516508 -0.904177\n0.36385743 -0.438274\n0.16204617 0.529934\n0.07447705 0.455686\n0.03422994 0.027191\n0.01573221 0.005171\nCr p\n0.01573221 1.0\nCr p\n0.00723058 1.0\nCr d\n46.50908408 0.000358\n21.60133229 -0.010512\n11.03652449 0.111180\n4.54288797 0.164184\n2.18180243 0.267436\n1.04009058 0.310836\n0.48262909 0.283530\n0.21570372 0.173079\n0.10059873 0.057279\n0.04653409 0.009370\nCr d\n46.50908408 0.000574\n21.60133229 0.006454\n11.03652449 -0.106748\n4.54288797 -0.214222\n2.18180243 -0.409175\n1.04009058 -0.082468\n0.48262909 0.284806\n0.21570372 0.414580\n0.10059873 0.246257\n0.04653409 0.053980\nCr d\n0.04653409 1.0\nCr d\n0.02152533 1.0\nCr f\n2.094117 1.0\nCr f\n0.96867850 1.0\n", "vtz": "Cr s\n41.45590127 0.010332\n22.20089455 -0.091393\n12.37022616 0.412444\n7.15443966 -0.722409\n3.63012556 0.039693\n1.88942247 0.321055\n1.04381355 0.652182\n0.47307333 0.264443\n0.22628807 -0.008646\n0.10750747 0.012188\n0.05101028 -0.002420\n0.02423720 0.001733\nCr s\n41.45590127 -0.001971\n22.20089455 0.019152\n12.37022616 -0.094562\n7.15443966 0.178991\n3.63012556 -0.015716\n1.88942247 -0.084882\n1.04381355 -0.243744\n0.47307333 -0.214624\n0.22628807 0.055092\n0.10750747 0.415903\n0.05101028 0.543473\n0.02423720 0.170131\nCr s\n41.45590127 -0.005985\n22.20089455 0.069637\n12.37022616 -0.403654\n7.15443966 0.899468\n3.63012556 -0.196550\n1.88942247 -1.358682\n1.04381355 -0.066602\n0.47307333 0.748011\n0.22628807 0.743168\n0.10750747 0.120335\n0.05101028 -0.554574\n0.02423720 -0.284337\nCr s\n41.45590127 -0.005431\n22.20089455 0.075825\n12.37022616 -0.506871\n7.15443966 1.314927\n3.63012556 -0.737700\n1.88942247 -2.271634\n1.04381355 1.711851\n0.47307333 1.720924\n0.22628807 -1.434003\n0.10750747 -1.046849\n0.05101028 0.595081\n0.02423720 0.606245\nCr s\n0.02423720 1.0\nCr s\n0.01151614 1.0\nCr p\n28.88080716 -0.002973\n13.19380569 0.044202\n7.25722596 -0.232476\n4.84342676 0.167654\n2.76949909 0.179744\n1.50719356 0.460580\n0.72516508 0.338218\n0.36385743 0.097984\n0.16204617 0.012145\n0.07447705 -0.000948\n0.03422994 0.000821\n0.01573221 -0.000220\nCr p\n28.88080716 0.000536\n13.19380569 -0.009363\n7.25722596 0.054752\n4.84342676 -0.042977\n2.76949909 -0.049244\n1.50719356 -0.128712\n0.72516508 -0.116820\n0.36385743 0.044517\n0.16204617 0.322192\n0.07447705 0.482878\n0.03422994 0.275764\n0.01573221 0.025472\nCr p\n28.88080716 -0.000428\n13.19380569 0.034429\n7.25722596 -0.307446\n4.84342676 0.249960\n2.76949909 0.789151\n1.50719356 0.129313\n0.72516508 -0.921684\n0.36385743 -0.378847\n0.16204617 0.566809\n0.07447705 0.440905\n0.03422994 0.024535\n0.01573221 0.005078\nCr p\n28.88080716 0.002227\n13.19380569 0.046024\n7.25722596 -0.727345\n4.84342676 1.251481\n2.76949909 1.001820\n1.50719356 -1.701806\n0.72516508 -0.622978\n0.36385743 1.581831\n0.16204617 -0.060905\n0.07447705 -0.667464\n0.03422994 -0.031147\n0.01573221 -0.011290\nCr p\n0.01573221 1.0\nCr p\n0.00723058 1.0\nCr d\n46.50908408 0.000358\n21.60133229 -0.010512\n11.03652449 0.111180\n4.54288797 0.164184\n2.18180243 0.267436\n1.04009058 0.310836\n0.48262909 0.283530\n0.21570372 0.173079\n0.10059873 0.057279\n0.04653409 0.009370\nCr d\n46.50908408 0.000725\n21.60133229 0.005694\n11.03652449 -0.104091\n4.54288797 -0.217444\n2.18180243 -0.413534\n1.04009058 -0.078050\n0.48262909 0.290464\n0.21570372 0.417258\n0.10059873 0.237439\n0.04653409 0.051282\nCr d\n46.50908408 -0.003236\n21.60133229 0.006260\n11.03652449 0.082765\n4.54288797 0.409918\n2.18180243 0.374551\n1.04009058 -0.692379\n0.48262909 -0.433198\n0.21570372 0.307071\n0.10059873 0.456790\n0.04653409 0.105679\nCr d\n0.04653409 1.0\nCr d\n0.02152533 1.0\nCr f\n2.951278 1.0\nCr f\n0.820301 1.0\nCr f\n0.22800079 1.0\nCr g\n2.625115 1.0\nCr g\n0.72964472 1.0\n", "vqz": "Cr s\n41.45590127 0.010332\n22.20089455 -0.091393\n12.37022616 0.412444\n7.15443966 -0.722409\n3.63012556 0.039693\n1.88942247 0.321055\n1.04381355 0.652182\n0.47307333 0.264443\n0.22628807 -0.008646\n0.10750747 0.012188\n0.05101028 -0.002420\n0.02423720 0.001733\nCr s\n41.45590127 -0.001971\n22.20089455 0.019152\n12.37022616 -0.094562\n7.15443966 0.178991\n3.63012556 -0.015716\n1.88942247 -0.084882\n1.04381355 -0.243744\n0.47307333 -0.214624\n0.22628807 0.055092\n0.10750747 0.415903\n0.05101028 0.543473\n0.02423720 0.170131\nCr s\n41.45590127 -0.006227\n22.20089455 0.071299\n12.37022616 -0.410892\n7.15443966 0.917584\n3.63012556 -0.221951\n1.88942247 -1.345636\n1.04381355 -0.069920\n0.47307333 0.755692\n0.22628807 0.739114\n0.10750747 0.112359\n0.05101028 -0.547421\n0.02423720 -0.284669\nCr s\n41.45590127 -0.006182\n22.20089455 0.080693\n12.37022616 -0.526764\n7.15443966 1.364382\n3.63012556 -0.812528\n1.88942247 -2.239916\n1.04381355 1.755013\n0.47307333 1.667635\n0.22628807 -1.426447\n0.10750747 -1.028337\n0.05101028 0.585035\n0.02423720 0.607504\nCr s\n41.45590127 -0.000026\n22.20089455 -0.072001\n12.37022616 0.777417\n7.15443966 -2.790553\n3.63012556 4.512611\n1.88942247 -0.555137\n1.04381355 -4.087256\n0.47307333 3.038568\n0.22628807 0.867446\n0.10750747 -2.097137\n0.05101028 -0.014926\n0.02423720 0.887447\nCr s\n0.02423720 1.0\nCr s\n0.01151614 1.0\nCr p\n28.88080716 -0.002973\n13.19380569 0.044202\n7.25722596 -0.232476\n4.84342676 0.167654\n2.76949909 0.179744\n1.50719356 0.460580\n0.72516508 0.338218\n0.36385743 0.097984\n0.16204617 0.012145\n0.07447705 -0.000948\n0.03422994 0.000821\n0.01573221 -0.000220\nCr p\n28.88080716 0.000536\n13.19380569 -0.009363\n7.25722596 0.054752\n4.84342676 -0.042977\n2.76949909 -0.049244\n1.50719356 -0.128712\n0.72516508 -0.116820\n0.36385743 0.044517\n0.16204617 0.322192\n0.07447705 0.482878\n0.03422994 0.275764\n0.01573221 0.025472\nCr p\n28.88080716 -0.000601\n13.19380569 0.036419\n7.25722596 -0.319649\n4.84342676 0.265625\n2.76949909 0.800568\n1.50719356 0.113400\n0.72516508 -0.940194\n0.36385743 -0.356195\n0.16204617 0.582848\n0.07447705 0.421307\n0.03422994 0.024352\n0.01573221 0.004528\nCr p\n28.88080716 0.001606\n13.19380569 0.051311\n7.25722596 -0.743081\n4.84342676 1.253251\n2.76949909 1.037440\n1.50719356 -1.776327\n0.72516508 -0.552415\n0.36385743 1.568643\n0.16204617 -0.082341\n0.07447705 -0.666944\n0.03422994 -0.027493\n0.01573221 -0.011750\nCr p\n28.88080716 0.013614\n13.19380569 -0.041885\n7.25722596 -1.136499\n4.84342676 3.740841\n2.76949909 -2.361800\n1.50719356 -1.491548\n0.72516508 2.916436\n0.36385743 -1.186695\n0.16204617 -1.003943\n0.07447705 1.033584\n0.03422994 -0.005965\n0.01573221 0.033567\nCr p\n0.01573221 1.0\nCr p\n0.00723058 1.0\nCr d\n46.50908408 0.000358\n21.60133229 -0.010512\n11.03652449 0.111180\n4.54288797 0.164184\n2.18180243 0.267436\n1.04009058 0.310836\n0.48262909 0.283530\n0.21570372 0.173079\n0.10059873 0.057279\n0.04653409 0.009370\nCr d\n46.50908408 0.000742\n21.60133229 0.005602\n11.03652449 -0.103642\n4.54288797 -0.218406\n2.18180243 -0.413398\n1.04009058 -0.079422\n0.48262909 0.294538\n0.21570372 0.416612\n0.10059873 0.235487\n0.04653409 0.050239\nCr d\n46.50908408 -0.003650\n21.60133229 0.008162\n11.03652449 0.079193\n4.54288797 0.433939\n2.18180243 0.349419\n1.04009058 -0.696856\n0.48262909 -0.418157\n0.21570372 0.309031\n0.10059873 0.451053\n0.04653409 0.102595\nCr d\n46.50908408 0.000002\n21.60133229 -0.017312\n11.03652449 0.289925\n4.54288797 0.891377\n2.18180243 -1.014212\n1.04009058 -0.495442\n0.48262909 0.952535\n0.21570372 0.034125\n0.10059873 -0.457461\n0.04653409 -0.126771\nCr d\n0.04653409 1.0\nCr d\n0.02152533 1.0\nCr f\n3.786904 1.0\nCr f\n1.303251 1.0\nCr f\n0.448509 1.0\nCr f\n0.15435270 1.0\nCr g\n3.665821 1.0\nCr g\n1.288052 1.0\nCr g\n0.45258017 1.0\nCr h\n3.056986 1.0\nCr h\n1.07412687 1.0\n", "v5z": "Cr s\n41.45590127 0.010332\n22.20089455 -0.091393\n12.37022616 0.412444\n7.15443966 -0.722409\n3.63012556 0.039693\n1.88942247 0.321055\n1.04381355 0.652182\n0.47307333 0.264443\n0.22628807 -0.008646\n0.10750747 0.012188\n0.05101028 -0.002420\n0.02423720 0.001733\nCr s\n41.45590127 -0.001971\n22.20089455 0.019152\n12.37022616 -0.094562\n7.15443966 0.178991\n3.63012556 -0.015716\n1.88942247 -0.084882\n1.04381355 -0.243744\n0.47307333 -0.214624\n0.22628807 0.055092\n0.10750747 0.415903\n0.05101028 0.543473\n0.02423720 0.170131\nCr s\n41.45590127 -0.006107\n22.20089455 0.070642\n12.37022616 -0.409094\n7.15443966 0.914968\n3.63012556 -0.217719\n1.88942247 -1.352907\n1.04381355 -0.066597\n0.47307333 0.761076\n0.22628807 0.731339\n0.10750747 0.115435\n0.05101028 -0.546862\n0.02423720 -0.285083\nCr s\n41.45590127 -0.005957\n22.20089455 0.079472\n12.37022616 -0.524282\n7.15443966 1.366209\n3.63012556 -0.831635\n1.88942247 -2.200384\n1.04381355 1.719557\n0.47307333 1.683966\n0.22628807 -1.431224\n0.10750747 -1.028412\n0.05101028 0.582714\n0.02423720 0.610572\nCr s\n41.45590127 0.000556\n22.20089455 -0.077707\n12.37022616 0.817061\n7.15443966 -2.933148\n3.63012556 4.834830\n1.88942247 -0.969731\n1.04381355 -3.819047\n0.47307333 2.988123\n0.22628807 0.818796\n0.10750747 -2.052082\n0.05101028 -0.008716\n0.02423720 0.868958\nCr s\n41.45590127 -0.063330\n22.20089455 0.312473\n12.37022616 -0.283617\n7.15443966 -2.039140\n3.63012556 7.999756\n1.88942247 -10.544244\n1.04381355 5.024296\n0.47307333 2.507805\n0.22628807 -5.068224\n0.10750747 2.555375\n0.05101028 1.028131\n0.02423720 -1.333199\nCr s\n0.02423720 1.0\nCr s\n0.01151614 1.0\nCr p\n28.88080716 -0.002973\n13.19380569 0.044202\n7.25722596 -0.232476\n4.84342676 0.167654\n2.76949909 0.179744\n1.50719356 0.460580\n0.72516508 0.338218\n0.36385743 0.097984\n0.16204617 0.012145\n0.07447705 -0.000948\n0.03422994 0.000821\n0.01573221 -0.000220\nCr p\n28.88080716 0.000536\n13.19380569 -0.009363\n7.25722596 0.054752\n4.84342676 -0.042977\n2.76949909 -0.049244\n1.50719356 -0.128712\n0.72516508 -0.116820\n0.36385743 0.044517\n0.16204617 0.322192\n0.07447705 0.482878\n0.03422994 0.275764\n0.01573221 0.025472\nCr p\n28.88080716 -0.000652\n13.19380569 0.036946\n7.25722596 -0.323548\n4.84342676 0.275226\n2.76949909 0.788122\n1.50719356 0.120435\n0.72516508 -0.942645\n0.36385743 -0.355905\n0.16204617 0.586199\n0.07447705 0.421320\n0.03422994 0.023314\n0.01573221 0.004743\nCr p\n28.88080716 0.000947\n13.19380569 0.060337\n7.25722596 -0.811931\n4.84342676 1.385043\n2.76949909 0.957416\n1.50719356 -1.790228\n0.72516508 -0.500929\n0.36385743 1.546091\n0.16204617 -0.099518\n0.07447705 -0.649501\n0.03422994 -0.026344\n0.01573221 -0.011477\nCr p\n28.88080716 0.010947\n13.19380569 -0.015604\n7.25722596 -1.250529\n4.84342676 3.872314\n2.76949909 -2.419056\n1.50719356 -1.520604\n0.72516508 3.024893\n0.36385743 -1.296080\n0.16204617 -0.962013\n0.07447705 1.030669\n0.03422994 -0.000568\n0.01573221 0.032099\nCr p\n28.88080716 -0.076861\n13.19380569 0.751920\n7.25722596 -1.526890\n4.84342676 -2.484879\n2.76949909 6.988229\n1.50719356 -5.805354\n0.72516508 1.667025\n0.36385743 1.477045\n0.16204617 -2.471300\n0.07447705 1.376052\n0.03422994 -0.055317\n0.01573221 0.062278\nCr p\n0.01573221 1.0\nCr p\n0.00723058 1.0\nCr d\n46.50908408 0.000358\n21.60133229 -0.010512\n11.03652449 0.111180\n4.54288797 0.164184\n2.18180243 0.267436\n1.04009058 0.310836\n0.48262909 0.283530\n0.21570372 0.173079\n0.10059873 0.057279\n0.04653409 0.009370\nCr d\n46.50908408 0.000731\n21.60133229 0.005659\n11.03652449 -0.103825\n4.54288797 -0.218257\n2.18180243 -0.414068\n1.04009058 -0.079312\n0.48262909 0.296164\n0.21570372 0.416254\n0.10059873 0.234617\n0.04653409 0.049871\nCr d\n46.50908408 -0.003587\n21.60133229 0.007883\n11.03652449 0.079811\n4.54288797 0.438244\n2.18180243 0.343562\n1.04009058 -0.698059\n0.48262909 -0.413881\n0.21570372 0.308974\n0.10059873 0.450008\n0.04653409 0.102324\nCr d\n46.50908408 -0.000267\n21.60133229 -0.015566\n11.03652449 0.280175\n4.54288797 0.918505\n2.18180243 -1.060720\n1.04009058 -0.450849\n0.48262909 0.931492\n0.21570372 0.036481\n0.10059873 -0.458541\n0.04653409 -0.124756\nCr d\n46.50908408 0.028653\n21.60133229 -0.163956\n11.03652449 0.793500\n4.54288797 0.196263\n2.18180243 -1.907305\n1.04009058 2.243215\n0.48262909 -0.899941\n0.21570372 -0.568670\n0.10059873 0.574234\n0.04653409 0.191713\nCr d\n0.04653409 1.0\nCr d\n0.02152533 1.0\nCr f\n4.950905 1.0\nCr f\n1.959622 1.0\nCr f\n0.775638 1.0\nCr f\n0.307005 1.0\nCr f\n0.12151553 1.0\nCr g\n4.741575 1.0\nCr g\n1.953220 1.0\nCr g\n0.804597 1.0\nCr g\n0.33144055 1.0\nCr h\n4.522143 1.0\nCr h\n1.817616 1.0\nCr h\n0.73056686 1.0\nCr i\n3.551690 1.0\nCr i\n1.42755512 1.0\n" }, "Mn": { "ecp": "Mn nelec 10\nMn ul\n1 18.43432244 15.00000000\n2 12.74175213 31301.56494509\n2 11.67410914 -4576.35463180\n2 12.90376156 -26766.73507377\n2 4.97171871 -4.09339906\n3 8.79264819 276.51483655\nMn s\n2 13.56187871 2771.78238977\n2 9.44812535 12553.69429672\n2 10.76503846 1886.79316638\n2 11.65345594 -9260.55332402\n2 8.48073002 -8943.95003535\n2 6.96707028 1041.73211249\nMn p\n2 12.71342918 -23181.32761179\n2 18.03174513 111577.22220216\n2 16.68279060 -42399.84416473\n2 13.18867124 16025.79106608\n2 18.42861128 -76264.60573764\n2 12.90928974 14270.47832347\nMn d\n2 8.13384228 -382.83904013\n2 14.28699222 5676.99013005\n2 11.14406629 35338.03440844\n2 11.37674978 -38881.44458388\n2 18.25818233 3550.66026420\n2 17.73146307 -5317.47975296\n", "vdz": "Mn s\n41.19094709 0.012400\n21.94503151 -0.141461\n12.89081507 0.669584\n8.14876869 -1.015431\n3.94904809 0.149151\n1.91298055 0.350677\n1.10736282 0.627006\n0.47932660 0.235349\n0.22675293 -0.024214\n0.10639652 0.017357\n0.05000494 -0.005272\n0.02349820 0.002181\nMn s\n41.19094709 -0.002036\n21.94503151 0.027090\n12.89081507 -0.142056\n8.14876869 0.229945\n3.94904809 -0.035538\n1.91298055 -0.085336\n1.10736282 -0.243550\n0.47932660 -0.201798\n0.22675293 0.098761\n0.10639652 0.439512\n0.05000494 0.524416\n0.02349820 0.131920\nMn s\n41.19094709 -0.004448\n21.94503151 0.086272\n12.89081507 -0.555298\n8.14876869 1.050441\n3.94904809 -0.337173\n1.91298055 -1.203908\n1.10736282 -0.006079\n0.47932660 0.670363\n0.22675293 0.824311\n0.10639652 0.061945\n0.05000494 -0.613998\n0.02349820 -0.243067\nMn s\n0.02349820 1.0\nMn s\n0.01104221 1.0\nMn p\n60.19130490 0.000757\n31.17926720 -0.006538\n16.24276866 0.042902\n8.80021485 -0.164602\n5.33575038 0.099387\n3.03250560 0.217723\n1.63861968 0.443669\n0.80258711 0.327850\n0.40627833 0.098641\n0.17382998 0.011768\n0.07306386 -0.000703\n0.03071005 0.000403\nMn p\n60.19130490 -0.000118\n31.17926720 0.001208\n16.24276866 -0.009122\n8.80021485 0.038924\n5.33575038 -0.027473\n3.03250560 -0.058215\n1.63861968 -0.124371\n0.80258711 -0.107355\n0.40627833 0.040741\n0.17382998 0.350952\n0.07306386 0.523294\n0.03071005 0.234255\nMn p\n60.19130490 -0.000211\n31.17926720 -0.002024\n16.24276866 0.037014\n8.80021485 -0.235453\n5.33575038 0.184384\n3.03250560 0.808525\n1.63861968 0.151190\n0.80258711 -0.861849\n0.40627833 -0.476701\n0.17382998 0.542345\n0.07306386 0.419535\n0.03071005 0.008828\nMn p\n0.03071005 1.0\nMn p\n0.01290798 1.0\nMn d\n52.56900844 0.000307\n23.81654224 -0.007961\n11.32693504 0.114253\n4.99176622 0.164228\n2.46839125 0.269996\n1.15974738 0.320627\n0.53124091 0.273188\n0.24220121 0.161357\n0.11248934 0.058244\n0.05201371 0.009574\nMn d\n52.56900844 0.000227\n23.81654224 0.005426\n11.32693504 -0.108395\n4.99176622 -0.200206\n2.46839125 -0.359104\n1.15974738 -0.096632\n0.53124091 0.250081\n0.24220121 0.404676\n0.11248934 0.295662\n0.05201371 0.077911\nMn d\n0.05201371 1.0\nMn d\n0.02405051 1.0\nMn f\n2.379676 1.0\nMn f\n1.10033338 1.0\n", "vtz": "Mn s\n41.19094709 0.012400\n21.94503151 -0.141461\n12.89081507 0.669584\n8.14876869 -1.015431\n3.94904809 0.149151\n1.91298055 0.350677\n1.10736282 0.627006\n0.47932660 0.235349\n0.22675293 -0.024214\n0.10639652 0.017357\n0.05000494 -0.005272\n0.02349820 0.002181\nMn s\n41.19094709 -0.002036\n21.94503151 0.027090\n12.89081507 -0.142056\n8.14876869 0.229945\n3.94904809 -0.035538\n1.91298055 -0.085336\n1.10736282 -0.243550\n0.47932660 -0.201798\n0.22675293 0.098761\n0.10639652 0.439512\n0.05000494 0.524416\n0.02349820 0.131920\nMn s\n41.19094709 -0.004646\n21.94503151 0.090500\n12.89081507 -0.585022\n8.14876869 1.111867\n3.94904809 -0.363063\n1.91298055 -1.334580\n1.10736282 0.122790\n0.47932660 0.708339\n0.22675293 0.760146\n0.10639652 0.035304\n0.05000494 -0.576692\n0.02349820 -0.237352\nMn s\n41.19094709 -0.002383\n21.94503151 0.092523\n12.89081507 -0.733494\n8.14876869 1.604539\n3.94904809 -0.989623\n1.91298055 -2.287095\n1.10736282 2.091286\n0.47932660 1.469902\n0.22675293 -1.522953\n0.10639652 -0.860672\n0.05000494 0.655242\n0.02349820 0.514686\nMn s\n0.02349820 1.0\nMn s\n0.01104221 1.0\nMn p\n60.19130490 0.000757\n31.17926720 -0.006538\n16.24276866 0.042902\n8.80021485 -0.164602\n5.33575038 0.099387\n3.03250560 0.217723\n1.63861968 0.443669\n0.80258711 0.327850\n0.40627833 0.098641\n0.17382998 0.011768\n0.07306386 -0.000703\n0.03071005 0.000403\nMn p\n60.19130490 -0.000118\n31.17926720 0.001208\n16.24276866 -0.009122\n8.80021485 0.038924\n5.33575038 -0.027473\n3.03250560 -0.058215\n1.63861968 -0.124371\n0.80258711 -0.107355\n0.40627833 0.040741\n0.17382998 0.350952\n0.07306386 0.523294\n0.03071005 0.234255\nMn p\n60.19130490 -0.000242\n31.17926720 -0.001840\n16.24276866 0.036267\n8.80021485 -0.233302\n5.33575038 0.180046\n3.03250560 0.831949\n1.63861968 0.087927\n0.80258711 -0.875277\n0.40627833 -0.420967\n0.17382998 0.588099\n0.07306386 0.409206\n0.03071005 0.007901\nMn p\n60.19130490 -0.000706\n31.17926720 -0.000652\n16.24276866 0.057679\n8.80021485 -0.540394\n5.33575038 1.073974\n3.03250560 0.867896\n1.63861968 -1.570127\n0.80258711 -0.638280\n0.40627833 1.540496\n0.17382998 -0.071965\n0.07306386 -0.646393\n0.03071005 -0.005855\nMn p\n0.03071005 1.0\nMn p\n0.01290798 1.0\nMn d\n52.56900844 0.000307\n23.81654224 -0.007961\n11.32693504 0.114253\n4.99176622 0.164228\n2.46839125 0.269996\n1.15974738 0.320627\n0.53124091 0.273188\n0.24220121 0.161357\n0.11248934 0.058244\n0.05201371 0.009574\nMn d\n52.56900844 0.000329\n23.81654224 0.004981\n11.32693504 -0.107244\n4.99176622 -0.205338\n2.46839125 -0.365645\n1.15974738 -0.091627\n0.53124091 0.261299\n0.24220121 0.408087\n0.11248934 0.283046\n0.05201371 0.070820\nMn d\n52.56900844 -0.002087\n23.81654224 0.002770\n11.32693504 0.106828\n4.99176622 0.384896\n2.46839125 0.360764\n1.15974738 -0.599205\n0.53124091 -0.495286\n0.24220121 0.247074\n0.11248934 0.472515\n0.05201371 0.138768\nMn d\n0.05201371 1.0\nMn d\n0.02405051 1.0\nMn f\n3.339139 1.0\nMn f\n0.926076 1.0\nMn f\n0.25683768 1.0\nMn g\n2.982582 1.0\nMn g\n0.82718854 1.0\n", "vqz": "Mn s\n41.19094709 0.012400\n21.94503151 -0.141461\n12.89081507 0.669584\n8.14876869 -1.015431\n3.94904809 0.149151\n1.91298055 0.350677\n1.10736282 0.627006\n0.47932660 0.235349\n0.22675293 -0.024214\n0.10639652 0.017357\n0.05000494 -0.005272\n0.02349820 0.002181\nMn s\n41.19094709 -0.002036\n21.94503151 0.027090\n12.89081507 -0.142056\n8.14876869 0.229945\n3.94904809 -0.035538\n1.91298055 -0.085336\n1.10736282 -0.243550\n0.47932660 -0.201798\n0.22675293 0.098761\n0.10639652 0.439512\n0.05000494 0.524416\n0.02349820 0.131920\nMn s\n41.19094709 -0.004856\n21.94503151 0.092685\n12.89081507 -0.597148\n8.14876869 1.137589\n3.94904809 -0.390492\n1.91298055 -1.331371\n1.10736282 0.125193\n0.47932660 0.729164\n0.22675293 0.739266\n0.10639652 0.030588\n0.05000494 -0.566618\n0.02349820 -0.237417\nMn s\n41.19094709 -0.003183\n21.94503151 0.098456\n12.89081507 -0.758579\n8.14876869 1.655936\n3.94904809 -1.068093\n1.91298055 -2.224521\n1.10736282 2.105450\n0.47932660 1.414254\n0.22675293 -1.498426\n0.10639652 -0.857745\n0.05000494 0.645590\n0.02349820 0.522893\nMn s\n41.19094709 -0.005669\n21.94503151 -0.072371\n12.89081507 1.009725\n8.14876869 -2.847369\n3.94904809 3.982552\n1.91298055 -0.244007\n1.10736282 -3.839613\n0.47932660 2.775896\n0.22675293 0.937737\n0.10639652 -2.238269\n0.05000494 0.096996\n0.02349820 0.900173\nMn s\n0.02349820 1.0\nMn s\n0.01104221 1.0\nMn p\n60.19130490 0.000757\n31.17926720 -0.006538\n16.24276866 0.042902\n8.80021485 -0.164602\n5.33575038 0.099387\n3.03250560 0.217723\n1.63861968 0.443669\n0.80258711 0.327850\n0.40627833 0.098641\n0.17382998 0.011768\n0.07306386 -0.000703\n0.03071005 0.000403\nMn p\n60.19130490 -0.000118\n31.17926720 0.001208\n16.24276866 -0.009122\n8.80021485 0.038924\n5.33575038 -0.027473\n3.03250560 -0.058215\n1.63861968 -0.124371\n0.80258711 -0.107355\n0.40627833 0.040741\n0.17382998 0.350952\n0.07306386 0.523294\n0.03071005 0.234255\nMn p\n60.19130490 -0.000139\n31.17926720 -0.002420\n16.24276866 0.038793\n8.80021485 -0.243459\n5.33575038 0.194569\n3.03250560 0.842216\n1.63861968 0.066699\n0.80258711 -0.892913\n0.40627833 -0.392543\n0.17382998 0.602860\n0.07306386 0.393012\n0.03071005 0.007885\nMn p\n60.19130490 -0.000398\n31.17926720 -0.002431\n16.24276866 0.064990\n8.80021485 -0.561344\n5.33575038 1.083365\n3.03250560 0.923337\n1.63861968 -1.661685\n0.80258711 -0.597311\n0.40627833 1.567186\n0.17382998 -0.097993\n0.07306386 -0.658280\n0.03071005 -0.003976\nMn p\n60.19130490 -0.006402\n31.17926720 0.032870\n16.24276866 -0.058877\n8.80021485 -0.696080\n5.33575038 3.097068\n3.03250560 -2.128644\n1.63861968 -1.540559\n0.80258711 2.934562\n0.40627833 -1.190700\n0.17382998 -0.894550\n0.07306386 0.961804\n0.03071005 -0.004278\nMn p\n0.03071005 1.0\nMn p\n0.01290798 1.0\nMn d\n52.56900844 0.000307\n23.81654224 -0.007961\n11.32693504 0.114253\n4.99176622 0.164228\n2.46839125 0.269996\n1.15974738 0.320627\n0.53124091 0.273188\n0.24220121 0.161357\n0.11248934 0.058244\n0.05201371 0.009574\nMn d\n52.56900844 0.000337\n23.81654224 0.004956\n11.32693504 -0.107195\n4.99176622 -0.206571\n2.46839125 -0.366595\n1.15974738 -0.092317\n0.53124091 0.265958\n0.24220121 0.408928\n0.11248934 0.279128\n0.05201371 0.068593\nMn d\n52.56900844 -0.002325\n23.81654224 0.003859\n11.32693504 0.104269\n4.99176622 0.404616\n2.46839125 0.341311\n1.15974738 -0.607186\n0.53124091 -0.484076\n0.24220121 0.257285\n0.11248934 0.465281\n0.05201371 0.134253\nMn d\n52.56900844 -0.001087\n23.81654224 -0.007049\n11.32693504 0.271774\n4.99176622 0.883987\n2.46839125 -0.931450\n1.15974738 -0.608336\n0.53124091 0.939830\n0.24220121 0.109829\n0.11248934 -0.447095\n0.05201371 -0.157185\nMn d\n0.05201371 1.0\nMn d\n0.02405051 1.0\nMn f\n4.240921 1.0\nMn f\n1.457367 1.0\nMn f\n0.500814 1.0\nMn f\n0.17210123 1.0\nMn g\n4.129721 1.0\nMn g\n1.439666 1.0\nMn g\n0.50188333 1.0\nMn h\n3.445174 1.0\nMn h\n1.20102538 1.0\n", "v5z": "Mn s\n41.19094709 0.012400\n21.94503151 -0.141461\n12.89081507 0.669584\n8.14876869 -1.015431\n3.94904809 0.149151\n1.91298055 0.350677\n1.10736282 0.627006\n0.47932660 0.235349\n0.22675293 -0.024214\n0.10639652 0.017357\n0.05000494 -0.005272\n0.02349820 0.002181\nMn s\n41.19094709 -0.002036\n21.94503151 0.027090\n12.89081507 -0.142056\n8.14876869 0.229945\n3.94904809 -0.035538\n1.91298055 -0.085336\n1.10736282 -0.243550\n0.47932660 -0.201798\n0.22675293 0.098761\n0.10639652 0.439512\n0.05000494 0.524416\n0.02349820 0.131920\nMn s\n41.19094709 -0.004644\n21.94503151 0.091398\n12.89081507 -0.593823\n8.14876869 1.133977\n3.94904809 -0.385688\n1.91298055 -1.342136\n1.10736282 0.131267\n0.47932660 0.735724\n0.22675293 0.731076\n0.10639652 0.030871\n0.05000494 -0.563551\n0.02349820 -0.238050\nMn s\n41.19094709 -0.002521\n21.94503151 0.094094\n12.89081507 -0.746782\n8.14876869 1.646177\n3.94904809 -1.077331\n1.91298055 -2.190639\n1.10736282 2.074120\n0.47932660 1.425838\n0.22675293 -1.502539\n0.10639652 -0.855784\n0.05000494 0.639677\n0.02349820 0.528673\nMn s\n41.19094709 -0.007287\n21.94503151 -0.065021\n12.89081507 1.021729\n8.14876869 -2.948915\n3.94904809 4.250318\n1.91298055 -0.652388\n1.10736282 -3.536202\n0.47932660 2.698452\n0.22675293 0.915947\n0.10639652 -2.203198\n0.05000494 0.099512\n0.02349820 0.885461\nMn s\n41.19094709 0.074916\n21.94503151 -0.400813\n12.89081507 0.185004\n8.14876869 2.336511\n3.94904809 -7.484927\n1.91298055 10.050949\n1.10736282 -4.973223\n0.47932660 -2.702276\n0.22675293 5.100766\n0.10639652 -2.674435\n0.05000494 -0.846107\n0.02349820 1.259402\nMn s\n0.02349820 1.0\nMn s\n0.01104221 1.0\nMn p\n60.19130490 0.000757\n31.17926720 -0.006538\n16.24276866 0.042902\n8.80021485 -0.164602\n5.33575038 0.099387\n3.03250560 0.217723\n1.63861968 0.443669\n0.80258711 0.327850\n0.40627833 0.098641\n0.17382998 0.011768\n0.07306386 -0.000703\n0.03071005 0.000403\nMn p\n60.19130490 -0.000118\n31.17926720 0.001208\n16.24276866 -0.009122\n8.80021485 0.038924\n5.33575038 -0.027473\n3.03250560 -0.058215\n1.63861968 -0.124371\n0.80258711 -0.107355\n0.40627833 0.040741\n0.17382998 0.350952\n0.07306386 0.523294\n0.03071005 0.234255\nMn p\n60.19130490 -0.000122\n31.17926720 -0.002524\n16.24276866 0.039309\n8.80021485 -0.246292\n5.33575038 0.202747\n3.03250560 0.830561\n1.63861968 0.073554\n0.80258711 -0.898871\n0.40627833 -0.388688\n0.17382998 0.608536\n0.07306386 0.390790\n0.03071005 0.007581\nMn p\n60.19130490 -0.000067\n31.17926720 -0.004469\n16.24276866 0.075746\n8.80021485 -0.617361\n5.33575038 1.204735\n3.03250560 0.837857\n1.63861968 -1.676632\n0.80258711 -0.537307\n0.40627833 1.538602\n0.17382998 -0.111581\n0.07306386 -0.642905\n0.03071005 -0.003519\nMn p\n60.19130490 -0.004943\n31.17926720 0.024513\n16.24276866 -0.024664\n8.80021485 -0.798003\n5.33575038 3.200659\n3.03250560 -2.175408\n1.63861968 -1.563108\n0.80258711 3.026747\n0.40627833 -1.283330\n0.17382998 -0.863632\n0.07306386 0.966057\n0.03071005 -0.003592\nMn p\n60.19130490 -0.035833\n31.17926720 0.211484\n16.24276866 -0.860106\n8.80021485 1.481173\n5.33575038 2.249690\n3.03250560 -6.493498\n1.63861968 5.589192\n0.80258711 -1.641545\n0.40627833 -1.370183\n0.17382998 2.170202\n0.07306386 -1.198818\n0.03071005 0.003871\nMn p\n0.03071005 1.0\nMn p\n0.01290798 1.0\nMn d\n52.56900844 0.000307\n23.81654224 -0.007961\n11.32693504 0.114253\n4.99176622 0.164228\n2.46839125 0.269996\n1.15974738 0.320627\n0.53124091 0.273188\n0.24220121 0.161357\n0.11248934 0.058244\n0.05201371 0.009574\nMn d\n52.56900844 0.000328\n23.81654224 0.005003\n11.32693504 -0.107474\n4.99176622 -0.206605\n2.46839125 -0.367710\n1.15974738 -0.091872\n0.53124091 0.268026\n0.24220121 0.408822\n0.11248934 0.277730\n0.05201371 0.067636\nMn d\n52.56900844 -0.002250\n23.81654224 0.003534\n11.32693504 0.105016\n4.99176622 0.407075\n2.46839125 0.337271\n1.15974738 -0.608868\n0.53124091 -0.481238\n0.24220121 0.259217\n0.11248934 0.464969\n0.05201371 0.132991\nMn d\n52.56900844 -0.001071\n23.81654224 -0.006794\n11.32693504 0.265074\n4.99176622 0.913078\n2.46839125 -0.982373\n1.15974738 -0.562487\n0.53124091 0.921060\n0.24220121 0.108321\n0.11248934 -0.447324\n0.05201371 -0.153233\nMn d\n52.56900844 0.020051\n23.81654224 -0.114479\n11.32693504 0.775513\n4.99176622 0.214420\n2.46839125 -1.895684\n1.15974738 2.046571\n0.53124091 -0.631441\n0.24220121 -0.711978\n0.11248934 0.543971\n0.05201371 0.227636\nMn d\n0.05201371 1.0\nMn d\n0.02405051 1.0\nMn f\n5.795954 1.0\nMn f\n2.303230 1.0\nMn f\n0.915268 1.0\nMn f\n0.363713 1.0\nMn f\n0.14453378 1.0\nMn g\n5.339107 1.0\nMn g\n2.196770 1.0\nMn g\n0.903857 1.0\nMn g\n0.37189030 1.0\nMn h\n5.072772 1.0\nMn h\n1.985919 1.0\nMn h\n0.77745938 1.0\nMn i\n3.951098 1.0\nMn i\n1.54679935 1.0\n" }, "Fe": { "ecp": "Fe nelec 10\nFe ul\n1 16.90683491 16.00000000\n2 18.40258134 26847.81569895\n2 6.30300831 -133.54888707\n2 18.42848726 -26765.40492320\n2 18.43432023 1.00742417\n3 7.01300654 270.50935856\nFe s\n2 9.62463353 20308.89993480\n2 9.12709550 -17595.21707731\n2 7.54163840 1884.69012383\n2 12.70900949 -4483.50209856\n2 8.14863339 -1094.38597968\n2 16.27611739 1032.95376659\nFe p\n2 11.36514719 -905.00711112\n2 14.56762424 34640.93582590\n2 15.05861359 -42299.94223895\n2 17.41337089 10633.68808757\n2 18.37467520 -5844.19723669\n2 17.04734437 3803.80414779\nFe d\n2 10.13935738 -11031.18647055\n2 13.45796076 16711.37502047\n2 10.97387824 37989.95033676\n2 11.92919033 -41782.92514683\n2 17.71230120 3812.58339812\n2 17.32108913 -5718.00854971\n", "vdz": "Fe s\n41.79315189 0.013363\n21.44797660 -0.225831\n13.50597996 1.092302\n9.47978339 -1.379238\n4.48116767 0.183004\n2.00533715 0.377557\n1.21557711 0.591529\n0.52042955 0.236703\n0.24120153 -0.029854\n0.11142434 0.020480\n0.05213724 -0.006828\n0.02419858 0.002604\nFe s\n41.79315189 -0.002034\n21.44797660 0.041810\n13.50597996 -0.222650\n9.47978339 0.296462\n4.48116767 -0.039261\n2.00533715 -0.090727\n1.21557711 -0.230375\n0.52042955 -0.197211\n0.24120153 0.111234\n0.11142434 0.439139\n0.05213724 0.516418\n0.02419858 0.126845\nFe s\n41.79315189 -0.004323\n21.44797660 0.132016\n13.50597996 -0.841007\n9.47978339 1.270608\n4.48116767 -0.357855\n2.00533715 -1.172638\n1.21557711 0.080918\n0.52042955 0.564238\n0.24120153 0.803759\n0.11142434 0.166439\n0.05213724 -0.599817\n0.02419858 -0.320989\nFe s\n0.02419858 1.0\nFe s\n0.01123134 1.0\nFe p\n66.19105244 0.000320\n34.58074578 -0.003142\n17.77781378 0.029707\n9.38371315 -0.152873\n5.85185491 0.094627\n3.39352009 0.227547\n1.80084269 0.448024\n0.88349057 0.318306\n0.45376195 0.097682\n0.18864625 0.012314\n0.07756623 -0.001004\n0.03189313 0.000474\nFe p\n66.19105244 -0.000018\n34.58074578 0.000416\n17.77781378 -0.005911\n9.38371315 0.035550\n5.85185491 -0.025962\n3.39352009 -0.059781\n1.80084269 -0.122371\n0.88349057 -0.102075\n0.45376195 0.039881\n0.18864625 0.346137\n0.07756623 0.528115\n0.03189313 0.237416\nFe p\n66.19105244 -0.000834\n34.58074578 0.002604\n17.77781378 0.016549\n9.38371315 -0.211504\n5.85185491 0.182022\n3.39352009 0.789997\n1.80084269 0.110593\n0.88349057 -0.853215\n0.45376195 -0.426908\n0.18864625 0.584503\n0.07756623 0.418096\n0.03189313 0.004159\nFe p\n0.03189313 1.0\nFe p\n0.01311358 1.0\nFe d\n58.21685909 0.000311\n24.96806153 -0.010386\n12.44413704 0.126915\n5.48395408 0.166806\n2.79137309 0.262721\n1.34407118 0.316542\n0.61230651 0.280074\n0.27095461 0.158069\n0.12811374 0.049028\n0.05904405 0.008369\nFe d\n58.21685909 0.000264\n24.96806153 0.008003\n12.44413704 -0.131894\n5.48395408 -0.228203\n2.79137309 -0.382561\n1.34407118 -0.063105\n0.61230651 0.332607\n0.27095461 0.402603\n0.12811374 0.213988\n0.05904405 0.049230\nFe d\n0.05904405 1.0\nFe d\n0.02721175 1.0\nFe f\n2.703381 1.0\nFe f\n1.24591290 1.0\n", "vtz": "Fe s\n41.79315189 0.013363\n21.44797660 -0.225831\n13.50597996 1.092302\n9.47978339 -1.379238\n4.48116767 0.183004\n2.00533715 0.377557\n1.21557711 0.591529\n0.52042955 0.236703\n0.24120153 -0.029854\n0.11142434 0.020480\n0.05213724 -0.006828\n0.02419858 0.002604\nFe s\n41.79315189 -0.002034\n21.44797660 0.041810\n13.50597996 -0.222650\n9.47978339 0.296462\n4.48116767 -0.039261\n2.00533715 -0.090727\n1.21557711 -0.230375\n0.52042955 -0.197211\n0.24120153 0.111234\n0.11142434 0.439139\n0.05213724 0.516418\n0.02419858 0.126845\nFe s\n41.79315189 -0.004624\n21.44797660 0.139122\n13.50597996 -0.886290\n9.47978339 1.342491\n4.48116767 -0.386645\n2.00533715 -1.289136\n1.21557711 0.203208\n0.52042955 0.587093\n0.24120153 0.754990\n0.11142434 0.148125\n0.05213724 -0.571410\n0.02419858 -0.318371\nFe s\n41.79315189 -0.003085\n21.44797660 0.157954\n13.50597996 -1.176019\n9.47978339 1.974187\n4.48116767 -0.963904\n2.00533715 -2.385892\n1.21557711 2.080105\n0.52042955 1.415026\n0.24120153 -1.191846\n0.11142434 -1.007091\n0.05213724 0.554221\n0.02419858 0.593340\nFe s\n0.02419858 1.0\nFe s\n0.01123134 1.0\nFe p\n66.19105244 0.000320\n34.58074578 -0.003142\n17.77781378 0.029707\n9.38371315 -0.152873\n5.85185491 0.094627\n3.39352009 0.227547\n1.80084269 0.448024\n0.88349057 0.318306\n0.45376195 0.097682\n0.18864625 0.012314\n0.07756623 -0.001004\n0.03189313 0.000474\nFe p\n66.19105244 -0.000018\n34.58074578 0.000416\n17.77781378 -0.005911\n9.38371315 0.035550\n5.85185491 -0.025962\n3.39352009 -0.059781\n1.80084269 -0.122371\n0.88349057 -0.102075\n0.45376195 0.039881\n0.18864625 0.346137\n0.07756623 0.528115\n0.03189313 0.237416\nFe p\n66.19105244 -0.000861\n34.58074578 0.002748\n17.77781378 0.015930\n9.38371315 -0.209763\n5.85185491 0.179034\n3.39352009 0.814145\n1.80084269 0.038550\n0.88349057 -0.875838\n0.45376195 -0.347460\n0.18864625 0.631788\n0.07756623 0.399045\n0.03189313 0.003561\nFe p\n66.19105244 -0.001607\n34.58074578 0.006226\n17.77781378 0.025483\n9.38371315 -0.540410\n5.85185491 1.167720\n3.39352009 0.772818\n1.80084269 -1.572667\n0.88349057 -0.612630\n0.45376195 1.561245\n0.18864625 -0.107594\n0.07756623 -0.646326\n0.03189313 0.002096\nFe p\n0.03189313 1.0\nFe p\n0.01311358 1.0\nFe d\n58.21685909 0.000311\n24.96806153 -0.010386\n12.44413704 0.126915\n5.48395408 0.166806\n2.79137309 0.262721\n1.34407118 0.316542\n0.61230651 0.280074\n0.27095461 0.158069\n0.12811374 0.049028\n0.05904405 0.008369\nFe d\n58.21685909 0.000374\n24.96806153 0.007401\n12.44413704 -0.129580\n5.48395408 -0.233171\n2.79137309 -0.387571\n1.34407118 -0.056586\n0.61230651 0.339380\n0.27095461 0.403227\n0.12811374 0.204010\n0.05904405 0.046291\nFe d\n58.21685909 -0.001716\n24.96806153 -0.000551\n12.44413704 0.130748\n5.48395408 0.429828\n2.79137309 0.259447\n1.34407118 -0.684658\n0.61230651 -0.396877\n0.27095461 0.349872\n0.12811374 0.428900\n0.05904405 0.113763\nFe d\n0.05904405 1.0\nFe d\n0.02721175 1.0\nFe f\n3.759443 1.0\nFe f\n1.028316 1.0\nFe f\n0.28127405 1.0\nFe g\n3.347806 1.0\nFe g\n0.91572139 1.0\n", "vqz": "Fe s\n41.79315189 0.013363\n21.44797660 -0.225831\n13.50597996 1.092302\n9.47978339 -1.379238\n4.48116767 0.183004\n2.00533715 0.377557\n1.21557711 0.591529\n0.52042955 0.236703\n0.24120153 -0.029854\n0.11142434 0.020480\n0.05213724 -0.006828\n0.02419858 0.002604\nFe s\n41.79315189 -0.002034\n21.44797660 0.041810\n13.50597996 -0.222650\n9.47978339 0.296462\n4.48116767 -0.039261\n2.00533715 -0.090727\n1.21557711 -0.230375\n0.52042955 -0.197211\n0.24120153 0.111234\n0.11142434 0.439139\n0.05213724 0.516418\n0.02419858 0.126845\nFe s\n41.79315189 -0.004837\n21.44797660 0.142209\n13.50597996 -0.903454\n9.47978339 1.370339\n4.48116767 -0.409377\n2.00533715 -1.287567\n1.21557711 0.205595\n0.52042955 0.603911\n0.24120153 0.738131\n0.11142434 0.144644\n0.05213724 -0.563073\n0.02419858 -0.319090\nFe s\n41.79315189 -0.003884\n21.44797660 0.166254\n13.50597996 -1.213665\n9.47978339 2.033455\n4.48116767 -1.029740\n2.00533715 -2.334822\n1.21557711 2.086971\n0.52042955 1.379229\n0.24120153 -1.184835\n0.11142434 -0.997257\n0.05213724 0.546401\n0.02419858 0.598440\nFe s\n41.79315189 -0.002831\n21.44797660 -0.165800\n13.50597996 1.748450\n9.47978339 -3.545105\n4.48116767 3.817957\n2.00533715 0.212180\n1.21557711 -4.041249\n0.52042955 2.619566\n0.24120153 1.026746\n0.11142434 -2.118211\n0.05213724 0.042195\n0.02419858 0.853187\nFe s\n0.02419858 1.0\nFe s\n0.01123134 1.0\nFe p\n66.19105244 0.000320\n34.58074578 -0.003142\n17.77781378 0.029707\n9.38371315 -0.152873\n5.85185491 0.094627\n3.39352009 0.227547\n1.80084269 0.448024\n0.88349057 0.318306\n0.45376195 0.097682\n0.18864625 0.012314\n0.07756623 -0.001004\n0.03189313 0.000474\nFe p\n66.19105244 -0.000018\n34.58074578 0.000416\n17.77781378 -0.005911\n9.38371315 0.035550\n5.85185491 -0.025962\n3.39352009 -0.059781\n1.80084269 -0.122371\n0.88349057 -0.102075\n0.45376195 0.039881\n0.18864625 0.346137\n0.07756623 0.528115\n0.03189313 0.237416\nFe p\n66.19105244 -0.000757\n34.58074578 0.002198\n17.77781378 0.018471\n9.38371315 -0.223198\n5.85185491 0.199379\n3.39352009 0.827171\n1.80084269 0.013075\n0.88349057 -0.896886\n0.45376195 -0.312811\n0.18864625 0.644499\n0.07756623 0.378067\n0.03189313 0.003975\nFe p\n66.19105244 -0.001362\n34.58074578 0.004899\n17.77781378 0.030086\n9.38371315 -0.547347\n5.85185491 1.144321\n3.39352009 0.837657\n1.80084269 -1.666445\n0.88349057 -0.541803\n0.45376195 1.568452\n0.18864625 -0.154076\n0.07756623 -0.636056\n0.03189313 0.003625\nFe p\n66.19105244 -0.007466\n34.58074578 0.041225\n17.77781378 -0.113823\n9.38371315 -0.593972\n5.85185491 3.090393\n3.39352009 -2.298941\n1.80084269 -1.325372\n0.88349057 2.843762\n0.45376195 -1.264441\n0.18864625 -0.765375\n0.07756623 0.899235\n0.03189313 -0.013792\nFe p\n0.03189313 1.0\nFe p\n0.01311358 1.0\nFe d\n58.21685909 0.000311\n24.96806153 -0.010386\n12.44413704 0.126915\n5.48395408 0.166806\n2.79137309 0.262721\n1.34407118 0.316542\n0.61230651 0.280074\n0.27095461 0.158069\n0.12811374 0.049028\n0.05904405 0.008369\nFe d\n58.21685909 0.000385\n24.96806153 0.007345\n12.44413704 -0.129376\n5.48395408 -0.235095\n2.79137309 -0.387916\n1.34407118 -0.056421\n0.61230651 0.344160\n0.27095461 0.401431\n0.12811374 0.201425\n0.05904405 0.045061\nFe d\n58.21685909 -0.002018\n24.96806153 0.001015\n12.44413704 0.127448\n5.48395408 0.457991\n2.79137309 0.230218\n1.34407118 -0.694956\n0.61230651 -0.373723\n0.27095461 0.352330\n0.12811374 0.420337\n0.05904405 0.109669\nFe d\n58.21685909 -0.000057\n24.96806153 -0.016008\n12.44413704 0.319947\n5.48395408 0.834009\n2.79137309 -1.019550\n1.34407118 -0.489125\n0.61230651 0.956701\n0.27095461 0.060729\n0.12811374 -0.501922\n0.05904405 -0.152504\nFe d\n0.05904405 1.0\nFe d\n0.02721175 1.0\nFe f\n4.808419 1.0\nFe f\n1.639843 1.0\nFe f\n0.559243 1.0\nFe f\n0.19072114 1.0\nFe g\n4.604195 1.0\nFe g\n1.569312 1.0\nFe g\n0.53489048 1.0\nFe h\n3.877747 1.0\nFe h\n1.32170656 1.0\n", "v5z": "Fe s\n41.79315189 0.013363\n21.44797660 -0.225831\n13.50597996 1.092302\n9.47978339 -1.379238\n4.48116767 0.183004\n2.00533715 0.377557\n1.21557711 0.591529\n0.52042955 0.236703\n0.24120153 -0.029854\n0.11142434 0.020480\n0.05213724 -0.006828\n0.02419858 0.002604\nFe s\n41.79315189 -0.002034\n21.44797660 0.041810\n13.50597996 -0.222650\n9.47978339 0.296462\n4.48116767 -0.039261\n2.00533715 -0.090727\n1.21557711 -0.230375\n0.52042955 -0.197211\n0.24120153 0.111234\n0.11142434 0.439139\n0.05213724 0.516418\n0.02419858 0.126845\nFe s\n41.79315189 -0.004559\n21.44797660 0.139546\n13.50597996 -0.893824\n9.47978339 1.358669\n4.48116767 -0.401756\n2.00533715 -1.290119\n1.21557711 0.202023\n0.52042955 0.610314\n0.24120153 0.733131\n0.11142434 0.145752\n0.05213724 -0.561492\n0.02419858 -0.320261\nFe s\n41.79315189 -0.003109\n21.44797660 0.159390\n13.50597996 -1.194145\n9.47978339 2.017994\n4.48116767 -1.034893\n2.00533715 -2.308721\n1.21557711 2.058609\n0.52042955 1.391913\n0.24120153 -1.189053\n0.11142434 -0.994435\n0.05213724 0.541170\n0.02419858 0.601939\nFe s\n41.79315189 -0.005295\n21.44797660 -0.148840\n13.50597996 1.749489\n9.47978339 -3.643349\n4.48116767 4.069512\n2.00533715 -0.198060\n1.21557711 -3.733331\n0.52042955 2.578498\n0.24120153 0.966303\n0.11142434 -2.067601\n0.05213724 0.049966\n0.02419858 0.832492\nFe s\n41.79315189 0.016538\n21.44797660 -0.119988\n13.50597996 0.080747\n9.47978339 0.447138\n4.48116767 -1.371989\n2.00533715 2.028484\n1.21557711 -1.162489\n0.52042955 -0.451801\n0.24120153 0.940939\n0.11142434 -0.514830\n0.05213724 -0.131523\n0.02419858 0.219778\nFe s\n0.02419858 1.0\nFe s\n0.01123134 1.0\nFe p\n66.19105244 0.000320\n34.58074578 -0.003142\n17.77781378 0.029707\n9.38371315 -0.152873\n5.85185491 0.094627\n3.39352009 0.227547\n1.80084269 0.448024\n0.88349057 0.318306\n0.45376195 0.097682\n0.18864625 0.012314\n0.07756623 -0.001004\n0.03189313 0.000474\nFe p\n66.19105244 -0.000018\n34.58074578 0.000416\n17.77781378 -0.005911\n9.38371315 0.035550\n5.85185491 -0.025962\n3.39352009 -0.059781\n1.80084269 -0.122371\n0.88349057 -0.102075\n0.45376195 0.039881\n0.18864625 0.346137\n0.07756623 0.528115\n0.03189313 0.237416\nFe p\n66.19105244 -0.000748\n34.58074578 0.002134\n17.77781378 0.018870\n9.38371315 -0.226600\n5.85185491 0.209723\n3.39352009 0.812617\n1.80084269 0.023471\n0.88349057 -0.905352\n0.45376195 -0.308530\n0.18864625 0.650594\n0.07756623 0.374151\n0.03189313 0.003862\nFe p\n66.19105244 -0.001068\n34.58074578 0.003224\n17.77781378 0.039305\n9.38371315 -0.612750\n5.85185491 1.298551\n3.39352009 0.720851\n1.80084269 -1.673560\n0.88349057 -0.472940\n0.45376195 1.530530\n0.18864625 -0.165288\n0.07756623 -0.619725\n0.03189313 0.004014\nFe p\n66.19105244 -0.006187\n34.58074578 0.034140\n17.77781378 -0.082430\n9.38371315 -0.735111\n5.85185491 3.320952\n3.39352009 -2.423280\n1.80084269 -1.410573\n0.88349057 3.062133\n0.45376195 -1.426915\n0.18864625 -0.748016\n0.07756623 0.931414\n0.03189313 -0.013988\nFe p\n66.19105244 -0.034618\n34.58074578 0.202660\n17.77781378 -0.871901\n9.38371315 1.777206\n5.85185491 1.879464\n3.39352009 -6.275362\n1.80084269 5.554975\n0.88349057 -1.872216\n0.45376195 -1.116548\n0.18864625 2.006929\n0.07756623 -1.169342\n0.03189313 0.016893\nFe p\n0.03189313 1.0\nFe p\n0.01311358 1.0\nFe d\n58.21685909 0.000311\n24.96806153 -0.010386\n12.44413704 0.126915\n5.48395408 0.166806\n2.79137309 0.262721\n1.34407118 0.316542\n0.61230651 0.280074\n0.27095461 0.158069\n0.12811374 0.049028\n0.05904405 0.008369\nFe d\n58.21685909 0.000373\n24.96806153 0.007419\n12.44413704 -0.129713\n5.48395408 -0.234965\n2.79137309 -0.389257\n1.34407118 -0.055665\n0.61230651 0.346580\n0.27095461 0.400506\n0.12811374 0.199968\n0.05904405 0.044588\nFe d\n58.21685909 0.001919\n24.96806153 -0.000501\n12.44413704 -0.128631\n5.48395408 -0.463347\n2.79137309 -0.221206\n1.34407118 0.694782\n0.61230651 0.369274\n0.27095461 -0.353505\n0.12811374 -0.418561\n0.05904405 -0.109219\nFe d\n58.21685909 -0.000089\n24.96806153 -0.015403\n12.44413704 0.310486\n5.48395408 0.870264\n2.79137309 -1.082381\n1.34407118 -0.433649\n0.61230651 0.935647\n0.27095461 0.056761\n0.12811374 -0.499823\n0.05904405 -0.149499\nFe d\n58.21685909 0.017592\n24.96806153 -0.123447\n12.44413704 0.816607\n5.48395408 0.156257\n2.79137309 -1.919995\n1.34407118 2.096049\n0.61230651 -0.661611\n0.27095461 -0.722319\n0.12811374 0.614558\n0.05904405 0.210617\nFe d\n0.05904405 1.0\nFe d\n0.02721175 1.0\nFe f\n6.636894 1.0\nFe f\n2.618088 1.0\nFe f\n1.032767 1.0\nFe f\n0.407399 1.0\nFe f\n0.16070802 1.0\nFe g\n6.009566 1.0\nFe g\n2.423093 1.0\nFe g\n0.977005 1.0\nFe g\n0.39393401 1.0\nFe h\n5.640514 1.0\nFe h\n2.214550 1.0\nFe h\n0.86946537 1.0\nFe i\n4.415840 1.0\nFe i\n1.73372466 1.0\n" }, "Cu": { "ecp": "Cu nelec 10\nCu ul\n1 19.87662576 19.00000000\n2 18.71397328 13322.83154110\n2 8.24597653 -143.81933419\n2 17.99726398 -6835.89401414\n2 19.50653533 -6413.73731394\n3 9.35936389 377.65588950\nCu s\n2 12.04327682 217421.85846016\n2 11.98352277 -215987.47192743\n2 9.67744501 1647.53099822\n2 17.58068730 -5124.79596488\n2 17.50925880 -963.56912390\n2 19.80724162 3071.81011765\nCu p\n2 15.48559732 189560.54470794\n2 15.42430413 -181115.65838446\n2 17.81980355 -1937.67548293\n2 17.69074392 -2335.92086442\n2 17.98867265 -8634.52846732\n2 19.82460345 4504.58524733\nCu d\n2 10.91448054 -5224.34215851\n2 14.69969344 -3653.65459704\n2 11.52370333 8159.25189768\n2 19.81153965 -2763.94279097\n2 18.01979820 6020.80732635\n2 14.46480052 -2560.14492979\n", "vdz": "Cu s\n56.69692001 0.003858\n20.17034480 -1.511163\n16.89311889 5.262467\n14.81117613 -4.140408\n6.02025146 0.066973\n2.45829434 0.590390\n1.29773244 0.435000\n0.73258474 0.171005\n0.29609660 0.014654\n0.13350445 -0.001059\n0.05975279 0.002343\n0.02776170 0.000072\nCu s\n56.69692001 -0.000329\n20.17034480 0.271255\n16.89311889 -0.991333\n14.81117613 0.803090\n6.02025146 -0.009798\n2.45829434 -0.162788\n1.29773244 -0.157463\n0.73258474 -0.146178\n0.29609660 0.068557\n0.13350445 0.452860\n0.05975279 0.498900\n0.02776170 0.138340\nCu s\n56.69692001 -0.002105\n20.17034480 1.042902\n16.89311889 -3.903361\n14.81117613 3.253774\n6.02025146 -0.265439\n2.45829434 -0.912125\n1.29773244 0.037508\n0.73258474 0.288641\n0.29609660 0.798560\n0.13350445 0.406567\n0.05975279 -0.520049\n0.02776170 -0.530268\nCu s\n0.02776170 1.0\nCu s\n0.01289834 1.0\nCu p\n84.11621248 0.000210\n41.67010486 -0.003354\n20.84027636 0.054507\n13.11752590 -0.185677\n7.96834211 0.113600\n4.08681185 0.286879\n2.29416473 0.386568\n1.21038981 0.304256\n0.60503887 0.104511\n0.23373223 0.008916\n0.09054830 -0.000333\n0.03498335 0.000208\nCu p\n84.11621248 0.000004\n41.67010486 0.000359\n20.84027636 -0.009409\n13.11752590 0.035750\n7.96834211 -0.025333\n4.08681185 -0.064167\n2.29416473 -0.086609\n1.21038981 -0.086359\n0.60503887 0.027529\n0.23373223 0.324015\n0.09054830 0.541358\n0.03498335 0.260105\nCu p\n84.11621248 -0.000321\n41.67010486 0.000199\n20.84027636 0.047010\n13.11752590 -0.273823\n7.96834211 0.324037\n4.08681185 0.758464\n2.29416473 -0.019131\n1.21038981 -0.776778\n0.60503887 -0.428283\n0.23373223 0.617543\n0.09054830 0.395771\n0.03498335 -0.001478\nCu p\n0.03498335 1.0\nCu p\n0.01351582 1.0\nCu d\n85.06963135 0.000306\n37.22826442 -0.006190\n15.61164981 0.135912\n9.50636668 0.057336\n5.30208049 0.240495\n2.49612499 0.317037\n1.13949453 0.297910\n0.51100337 0.208077\n0.23049700 0.090388\n0.11275594 0.026692\nCu d\n85.06963135 -0.000070\n37.22826442 0.005900\n15.61164981 -0.160721\n9.50636668 -0.065337\n5.30208049 -0.371031\n2.49612499 -0.226835\n1.13949453 0.189032\n0.51100337 0.400876\n0.23049700 0.293272\n0.11275594 0.143387\nCu d\n0.11275594 1.0\nCu d\n0.05515864 1.0\nCu f\n3.883180 1.0\nCu f\n1.89959783 1.0\n", "vtz": "Cu s\n56.69692001 0.003858\n20.17034480 -1.511163\n16.89311889 5.262467\n14.81117613 -4.140408\n6.02025146 0.066973\n2.45829434 0.590390\n1.29773244 0.435000\n0.73258474 0.171005\n0.29609660 0.014654\n0.13350445 -0.001059\n0.05975279 0.002343\n0.02776170 0.000072\nCu s\n56.69692001 -0.000329\n20.17034480 0.271255\n16.89311889 -0.991333\n14.81117613 0.803090\n6.02025146 -0.009798\n2.45829434 -0.162788\n1.29773244 -0.157463\n0.73258474 -0.146178\n0.29609660 0.068557\n0.13350445 0.452860\n0.05975279 0.498900\n0.02776170 0.138340\nCu s\n56.69692001 -0.002467\n20.17034480 1.109338\n16.89311889 -4.134563\n14.81117613 3.441198\n6.02025146 -0.295299\n2.45829434 -0.948212\n1.29773244 0.104998\n0.73258474 0.272398\n0.29609660 0.781279\n0.13350445 0.403482\n0.05975279 -0.504819\n0.02776170 -0.537516\nCu s\n56.69692001 0.007169\n20.17034480 -2.290439\n16.89311889 8.576039\n14.81117613 -7.236243\n6.02025146 1.069217\n2.45829434 1.904655\n1.29773244 -1.704423\n0.73258474 -0.959586\n0.29609660 0.398011\n0.13350445 1.197570\n0.05975279 -0.332252\n0.02776170 -0.640028\nCu s\n0.02776170 1.0\nCu s\n0.01289834 1.0\nCu p\n84.11621248 0.000210\n41.67010486 -0.003354\n20.84027636 0.054507\n13.11752590 -0.185677\n7.96834211 0.113600\n4.08681185 0.286879\n2.29416473 0.386568\n1.21038981 0.304256\n0.60503887 0.104511\n0.23373223 0.008916\n0.09054830 -0.000333\n0.03498335 0.000208\nCu p\n84.11621248 0.000004\n41.67010486 0.000359\n20.84027636 -0.009409\n13.11752590 0.035750\n7.96834211 -0.025333\n4.08681185 -0.064167\n2.29416473 -0.086609\n1.21038981 -0.086359\n0.60503887 0.027529\n0.23373223 0.324015\n0.09054830 0.541358\n0.03498335 0.260105\nCu p\n84.11621248 -0.000267\n41.67010486 -0.000064\n20.84027636 0.047925\n13.11752590 -0.277144\n7.96834211 0.331958\n4.08681185 0.774366\n2.29416473 -0.100864\n1.21038981 -0.807332\n0.60503887 -0.321021\n0.23373223 0.668842\n0.09054830 0.367628\n0.03498335 -0.000935\nCu p\n84.11621248 0.000057\n41.67010486 -0.001547\n20.84027636 0.089243\n13.11752590 -0.635320\n7.96834211 1.278388\n4.08681185 0.622329\n2.29416473 -1.509876\n1.21038981 -0.580496\n0.60503887 1.497693\n0.23373223 -0.085087\n0.09054830 -0.662473\n0.03498335 0.018623\nCu p\n0.03498335 1.0\nCu p\n0.01351582 1.0\nCu d\n85.06963135 0.000306\n37.22826442 -0.006190\n15.61164981 0.135912\n9.50636668 0.057336\n5.30208049 0.240495\n2.49612499 0.317037\n1.13949453 0.297910\n0.51100337 0.208077\n0.23049700 0.090388\n0.11275594 0.026692\nCu d\n85.06963135 -0.000067\n37.22826442 0.005894\n15.61164981 -0.160149\n9.50636668 -0.064490\n5.30208049 -0.378253\n2.49612499 -0.223915\n1.13949453 0.192556\n0.51100337 0.406310\n0.23049700 0.288029\n0.11275594 0.137167\nCu d\n85.06963135 0.000676\n37.22826442 0.002685\n15.61164981 -0.164508\n9.50636668 -0.124255\n5.30208049 -0.491432\n2.49612499 0.308336\n1.13949453 0.656459\n0.51100337 -0.049831\n0.23049700 -0.426374\n0.11275594 -0.340335\nCu d\n0.11275594 1.0\nCu d\n0.05515864 1.0\nCu f\n5.302569 1.0\nCu f\n1.403579 1.0\nCu f\n0.37152444 1.0\nCu g\n4.659861 1.0\nCu g\n1.23345551 1.0\n", "vqz": "Cu s\n56.69692001 0.003858\n20.17034480 -1.511163\n16.89311889 5.262467\n14.81117613 -4.140408\n6.02025146 0.066973\n2.45829434 0.590390\n1.29773244 0.435000\n0.73258474 0.171005\n0.29609660 0.014654\n0.13350445 -0.001059\n0.05975279 0.002343\n0.02776170 0.000072\nCu s\n56.69692001 -0.000329\n20.17034480 0.271255\n16.89311889 -0.991333\n14.81117613 0.803090\n6.02025146 -0.009798\n2.45829434 -0.162788\n1.29773244 -0.157463\n0.73258474 -0.146178\n0.29609660 0.068557\n0.13350445 0.452860\n0.05975279 0.498900\n0.02776170 0.138340\nCu s\n56.69692001 -0.002551\n20.17034480 1.129230\n16.89311889 -4.208771\n14.81117613 3.504395\n6.02025146 -0.310068\n2.45829434 -0.948573\n1.29773244 0.107692\n0.73258474 0.283225\n0.29609660 0.768789\n0.13350445 0.404068\n0.05975279 -0.499020\n0.02776170 -0.540161\nCu s\n56.69692001 0.007574\n20.17034480 -2.354030\n16.89311889 8.801928\n14.81117613 -7.424941\n6.02025146 1.124887\n2.45829434 1.860663\n1.29773244 -1.702448\n0.73258474 -0.943294\n0.29609660 0.405131\n0.13350445 1.184629\n0.05975279 -0.326690\n0.02776170 -0.642304\nCu s\n56.69692001 0.007778\n20.17034480 -3.004154\n16.89311889 12.239766\n14.81117613 -11.033489\n6.02025146 3.580468\n2.45829434 -0.483578\n1.29773244 -3.918947\n0.73258474 3.017896\n0.29609660 1.202344\n0.13350445 -1.805167\n0.05975279 -0.196904\n0.02776170 0.841489\nCu s\n0.02776170 1.0\nCu s\n0.01289834 1.0\nCu p\n84.11621248 0.000210\n41.67010486 -0.003354\n20.84027636 0.054507\n13.11752590 -0.185677\n7.96834211 0.113600\n4.08681185 0.286879\n2.29416473 0.386568\n1.21038981 0.304256\n0.60503887 0.104511\n0.23373223 0.008916\n0.09054830 -0.000333\n0.03498335 0.000208\nCu p\n84.11621248 0.000004\n41.67010486 0.000359\n20.84027636 -0.009409\n13.11752590 0.035750\n7.96834211 -0.025333\n4.08681185 -0.064167\n2.29416473 -0.086609\n1.21038981 -0.086359\n0.60503887 0.027529\n0.23373223 0.324015\n0.09054830 0.541358\n0.03498335 0.260105\nCu p\n84.11621248 -0.000097\n41.67010486 -0.001093\n20.84027636 0.054854\n13.11752590 -0.302416\n7.96834211 0.370400\n4.08681185 0.781500\n2.29416473 -0.133515\n1.21038981 -0.829877\n0.60503887 -0.276498\n0.23373223 0.679878\n0.09054830 0.342509\n0.03498335 0.000334\nCu p\n84.11621248 0.000342\n41.67010486 -0.003336\n20.84027636 0.098476\n13.11752590 -0.655108\n7.96834211 1.275801\n4.08681185 0.700436\n2.29416473 -1.674683\n1.21038981 -0.445629\n0.60503887 1.497855\n0.23373223 -0.162223\n0.09054830 -0.632066\n0.03498335 0.018744\nCu p\n84.11621248 0.004681\n41.67010486 -0.030582\n20.84027636 0.124236\n13.11752590 0.217780\n7.96834211 -1.536679\n4.08681185 1.170732\n2.29416473 0.932627\n1.21038981 -1.845524\n0.60503887 0.707649\n0.23373223 0.494903\n0.09054830 -0.575064\n0.03498335 0.021878\nCu p\n0.03498335 1.0\nCu p\n0.01351582 1.0\nCu d\n85.06963135 0.000306\n37.22826442 -0.006190\n15.61164981 0.135912\n9.50636668 0.057336\n5.30208049 0.240495\n2.49612499 0.317037\n1.13949453 0.297910\n0.51100337 0.208077\n0.23049700 0.090388\n0.11275594 0.026692\nCu d\n85.06963135 -0.000040\n37.22826442 0.005773\n15.61164981 -0.159536\n9.50636668 -0.066820\n5.30208049 -0.377892\n2.49612499 -0.225348\n1.13949453 0.197365\n0.51100337 0.405430\n0.23049700 0.287219\n0.11275594 0.134596\nCu d\n85.06963135 0.000844\n37.22826442 0.001909\n15.61164981 -0.161123\n9.50636668 -0.138816\n5.30208049 -0.495349\n2.49612499 0.338929\n1.13949453 0.642294\n0.51100337 -0.062501\n0.23049700 -0.424292\n0.11275594 -0.330264\nCu d\n85.06963135 0.004172\n37.22826442 -0.012359\n15.61164981 -0.197125\n9.50636668 -0.584626\n5.30208049 0.008748\n2.49612499 1.205337\n1.13949453 -0.519891\n0.51100337 -0.635552\n0.23049700 0.306963\n0.11275594 0.434075\nCu d\n0.11275594 1.0\nCu d\n0.05515864 1.0\nCu f\n6.935430 1.0\nCu f\n2.307750 1.0\nCu f\n0.767897 1.0\nCu f\n0.25551545 1.0\nCu g\n6.503244 1.0\nCu g\n2.204905 1.0\nCu g\n0.74756629 1.0\nCu h\n5.193885 1.0\nCu h\n1.76097081 1.0\n", "v5z": "Cu s\n56.69692001 0.003858\n20.17034480 -1.511163\n16.89311889 5.262467\n14.81117613 -4.140408\n6.02025146 0.066973\n2.45829434 0.590390\n1.29773244 0.435000\n0.73258474 0.171005\n0.29609660 0.014654\n0.13350445 -0.001059\n0.05975279 0.002343\n0.02776170 0.000072\nCu s\n56.69692001 -0.000329\n20.17034480 0.271255\n16.89311889 -0.991333\n14.81117613 0.803090\n6.02025146 -0.009798\n2.45829434 -0.162788\n1.29773244 -0.157463\n0.73258474 -0.146178\n0.29609660 0.068557\n0.13350445 0.452860\n0.05975279 0.498900\n0.02776170 0.138340\nCu s\n56.69692001 -0.002358\n20.17034480 1.104526\n16.89311889 -4.130164\n14.81117613 3.444284\n6.02025146 -0.299448\n2.45829434 -0.952535\n1.29773244 0.100979\n0.73258474 0.292726\n0.29609660 0.765266\n0.13350445 0.403358\n0.05975279 -0.497054\n0.02776170 -0.541022\nCu s\n56.69692001 0.006881\n20.17034480 -2.273066\n16.89311889 8.560137\n14.81117613 -7.250641\n6.02025146 1.107881\n2.45829434 1.853996\n1.29773244 -1.672916\n0.73258474 -0.967352\n0.29609660 0.409748\n0.13350445 1.184189\n0.05975279 -0.322760\n0.02776170 -0.645933\nCu s\n56.69692001 -0.000610\n20.17034480 0.302320\n16.89311889 -1.271200\n14.81117613 1.166556\n6.02025146 -0.402716\n2.45829434 0.085861\n1.29773244 0.387684\n0.73258474 -0.315575\n0.29609660 -0.118207\n0.13350445 0.185086\n0.05975279 0.018255\n0.02776170 -0.085228\nCu s\n20.17034480 -2.797576\n16.89311889 11.816908\n14.81117613 -10.867055\n6.02025146 3.764160\n2.45829434 -0.797876\n1.29773244 -3.628299\n0.73258474 2.942204\n0.29609660 1.130360\n0.13350445 -1.751635\n0.05975279 -0.179512\n0.02776170 0.813274\nCu s\n0.02776170 1.0\nCu s\n0.01289834 1.0\nCu p\n84.11621248 0.000210\n41.67010486 -0.003354\n20.84027636 0.054507\n13.11752590 -0.185677\n7.96834211 0.113600\n4.08681185 0.286879\n2.29416473 0.386568\n1.21038981 0.304256\n0.60503887 0.104511\n0.23373223 0.008916\n0.09054830 -0.000333\n0.03498335 0.000208\nCu p\n84.11621248 0.000004\n41.67010486 0.000359\n20.84027636 -0.009409\n13.11752590 0.035750\n7.96834211 -0.025333\n4.08681185 -0.064167\n2.29416473 -0.086609\n1.21038981 -0.086359\n0.60503887 0.027529\n0.23373223 0.324015\n0.09054830 0.541358\n0.03498335 0.260105\nCu p\n84.11621248 -0.000142\n41.67010486 -0.000832\n20.84027636 0.053682\n13.11752590 -0.301737\n7.96834211 0.374880\n4.08681185 0.767027\n2.29416473 -0.113274\n1.21038981 -0.849697\n0.60503887 -0.266897\n0.23373223 0.686972\n0.09054830 0.335395\n0.03498335 0.000674\nCu p\n84.11621248 0.000503\n41.67010486 -0.004296\n20.84027636 0.108683\n13.11752590 -0.718104\n7.96834211 1.426390\n4.08681185 0.548294\n2.29416473 -1.631251\n1.21038981 -0.398157\n0.60503887 1.467558\n0.23373223 -0.172798\n0.09054830 -0.617095\n0.03498335 0.018604\nCu p\n84.11621248 -0.005905\n41.67010486 0.039088\n20.84027636 -0.137019\n13.11752590 -0.535440\n7.96834211 2.701329\n4.08681185 -2.050584\n2.29416473 -1.489687\n1.21038981 3.131002\n0.60503887 -1.307329\n0.23373223 -0.725798\n0.09054830 0.919122\n0.03498335 -0.035439\nCu p\n84.11621248 -0.028184\n41.67010486 0.194527\n20.84027636 -1.260770\n13.11752590 2.227599\n7.96834211 0.966851\n4.08681185 -5.511763\n2.29416473 5.766233\n1.21038981 -1.958891\n0.60503887 -1.020856\n0.23373223 1.717681\n0.09054830 -1.035140\n0.03498335 0.020266\nCu p\n0.03498335 1.0\nCu p\n0.01351582 1.0\nCu d\n85.06963135 0.000306\n37.22826442 -0.006190\n15.61164981 0.135912\n9.50636668 0.057336\n5.30208049 0.240495\n2.49612499 0.317037\n1.13949453 0.297910\n0.51100337 0.208077\n0.23049700 0.090388\n0.11275594 0.026692\nCu d\n85.06963135 -0.000046\n37.22826442 0.005810\n15.61164981 -0.159971\n9.50636668 -0.066437\n5.30208049 -0.378956\n2.49612499 -0.225803\n1.13949453 0.199890\n0.51100337 0.405780\n0.23049700 0.285705\n0.11275594 0.133589\nCu d\n85.06963135 0.000874\n37.22826442 0.001741\n15.61164981 -0.159290\n9.50636668 -0.145005\n5.30208049 -0.488250\n2.49612499 0.337221\n1.13949453 0.643453\n0.51100337 -0.065982\n0.23049700 -0.424254\n0.11275594 -0.329679\nCu d\n85.06963135 0.004690\n37.22826442 -0.015049\n15.61164981 -0.173695\n9.50636668 -0.646715\n5.30208049 0.066255\n2.49612499 1.193053\n1.13949453 -0.543041\n0.51100337 -0.610410\n0.23049700 0.305760\n0.11275594 0.424949\nCu d\n85.06963135 0.006608\n37.22826442 -0.021274\n15.61164981 -0.332305\n9.50636668 -1.141439\n5.30208049 2.024099\n2.49612499 -0.498219\n1.13949453 -1.117101\n0.51100337 1.291399\n0.23049700 -0.118137\n0.11275594 -0.542595\nCu d\n0.11275594 1.0\nCu d\n0.05515864 1.0\nCu f\n9.373302 1.0\nCu f\n3.620100 1.0\nCu f\n1.398131 1.0\nCu f\n0.539977 1.0\nCu f\n0.20854638 1.0\nCu g\n8.598165 1.0\nCu g\n3.402534 1.0\nCu g\n1.346472 1.0\nCu g\n0.53283430 1.0\nCu h\n7.609711 1.0\nCu h\n2.905585 1.0\nCu h\n1.10942769 1.0\nCu i\n5.875378 1.0\nCu i\n2.24337166 1.0\n" } }