ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2023 16:13:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.31 0.03 0.37 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Mar13-2023 16:13:00 Nodes: 1 Procs: 1 Mar13-2023 16:13:00 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2023 16:13:01 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.67 0.04 0.74 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar13-2023 16:13:00 Nodes: 1 Procs: 1 Mar13-2023 16:13:00 Nodes: 1 Procs: 1 0 Mar13-2023 16:13:01 Nodes: 1 Procs: 1 Mar13-2023 16:13:01 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2023 16:13:02 Hydrogen (TZP) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.40 0.04 0.47 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar13-2023 16:13:00 Nodes: 1 Procs: 1 Mar13-2023 16:13:00 Nodes: 1 Procs: 1 0 Mar13-2023 16:13:01 Nodes: 1 Procs: 1 Mar13-2023 16:13:01 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar13-2023 16:13:02 Nodes: 1 Procs: 1 Mar13-2023 16:13:02 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2023 16:13:03 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 463.8133999999998 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AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7345,3.5756,7.2218;7.0962,3.8693,9.5978;4.7995,1.5989,9.6352;2.9149,3.0298,5.7774;8.7823,3.5076,9.3158;6.53,2.1808,10.3984;3.7976,1.6221,11.0691;6.9779,4.9486,10.9634;2.7,4.7594,7.9784;5.353,3.337,8.646;6.9888,5.227,8.0874;3.4665,1.9096,8.237;5.1261,4.5567,6.3105;5.2376,-.0529,9.2524;5.8677,4.8186,6.9484;7.8918,5.4045,7.7574;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 27 27 -4.73036597 0.00404439 0.00100000 F 0.00113753 0.00066667 F 0.00404439 0.00113753 0.01697236 0.01000000 F 0.00598186 0.00666667 T Cartesian 463.8133999999998 AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7316,3.5769,7.228;7.0957,3.8726,9.6001;4.804,1.5991,9.632;2.9206,3.0234,5.7812;8.7841,3.5115,9.3328;6.5326,2.1783,10.3897;3.8075,1.6163,11.0696;6.9732,4.9542,10.9625;2.6913,4.7651,7.9696;5.3499,3.3421,8.6512;6.9917,5.2187,8.082;3.4601,1.9166,8.2453;5.1257,4.5577,6.3154;5.2329,-.0528,9.2376;5.8704,4.815,6.9517;7.8931,5.3977,7.7479;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 28 28 -4.73044557 0.00186264 0.00100000 F 0.00062416 0.00066667 T 0.00186264 0.00062416 0.01637173 0.01000000 F 0.00408829 0.00666667 T Cartesian 463.8133999999998 AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7295,3.5751,7.2278;7.0964,3.873,9.6006;4.8048,1.6009,9.6323;2.9189,3.0229,5.78;8.7833,3.5095,9.3295;6.5337,2.1773,10.3863;3.8089,1.617,11.0705;6.98,4.9528,10.965;2.6929,4.7689,7.9658;5.3463,3.3454,8.6559;6.9893,5.2183,8.0829;3.4587,1.9171,8.2462;5.1287,4.5467,6.3145;5.2295,-.0514,9.2333;5.874,4.8049,6.9512;7.8893,5.414,7.7547;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 29 29 -4.73046394 0.00163059 0.00100000 F 0.00046847 0.00066667 T 0.00163059 0.00046847 0.00396030 0.01000000 T 0.00159693 0.00666667 T Cartesian 463.8133999999998 AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7292,3.5756,7.2284;7.0963,3.8739,9.6014;4.8056,1.6014,9.6326;2.9205,3.0231,5.7795;8.7836,3.5103,9.3327;6.5351,2.1768,10.3844;3.8113,1.6148,11.072;6.9775,4.9531,10.966;2.6919,4.7702,7.9644;5.3444,3.3476,8.6576;6.9895,5.2165,8.0825;3.4576,1.9189,8.248;5.1294,4.545,6.3152;5.2298,-.0499,9.2294;5.8739,4.8049,6.9515;7.8886,5.4101,7.7507;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 30 30 -4.73047593 0.00132451 0.00100000 F 0.00038084 0.00066667 T 0.00132451 0.00038084 0.01730962 0.01000000 F 0.00658765 0.00666667 T Cartesian 463.8133999999998 AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7284,3.5741,7.227;7.0966,3.8749,9.6019;4.8051,1.6053,9.6359;2.9351,3.0206,5.7698;8.7784,3.4965,9.3222;6.532,2.1823,10.3894;3.8084,1.6109,11.0738;6.9948,4.9541,10.9682;2.6798,4.7635,7.9566;5.3361,3.3552,8.6649;6.9879,5.2161,8.0841;3.4592,1.9185,8.2469;5.1308,4.5489,6.326;5.2352,-.0426,9.2259;5.8733,4.8089,6.9641;7.8831,5.4053,7.7398;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 31 31 -4.73047134 0.00209993 0.00100000 F 0.00059151 0.00066667 T 0.00209993 0.00059151 0.01866428 0.01000000 F 0.00556619 0.00666667 T Cartesian 463.8133999999998 AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7274,3.5733,7.2264;7.0958,3.8758,9.6032;4.8058,1.6062,9.6363;2.9261,3.0249,5.7715;8.778,3.5003,9.3207;6.5355,2.179,10.386;3.8108,1.609,11.0753;6.9951,4.9514,10.9724;2.6891,4.7713,7.9566;5.3309,3.3603,8.6729;6.9842,5.2152,8.0848;3.4575,1.9198,8.2471;5.1366,4.5302,6.3172;5.235,-.0407,9.221;5.8765,4.7975,6.9553;7.8799,5.4189,7.7501;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 32 32 -4.73048522 0.00176432 0.00100000 F 0.00052681 0.00066667 T 0.00176432 0.00052681 0.01103364 0.01000000 F 0.00422678 0.00666667 T Cartesian 463.8133999999998 AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7266,3.5741,7.2272;7.0941,3.8776,9.6047;4.8064,1.606,9.6357;2.9199,3.0287,5.7741;8.778,3.5067,9.3244;6.5381,2.1766,10.3828;3.8141,1.6018,11.0765;6.9899,4.9539,10.973;2.6947,4.7782,7.9562;5.3248,3.3661,8.6824;6.9838,5.2127,8.0818;3.4546,1.9219,8.2485;5.1407,4.5192,6.3132;5.2373,-.0386,9.2131;5.8804,4.7887,6.9511;7.8808,5.419,7.7518;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 33 33 -4.73050519 0.00188343 0.00100000 F 0.00051514 0.00066667 T 0.00188343 0.00051514 0.01591779 0.01000000 F 0.00563848 0.00666667 T Cartesian 463.8133999999998 AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7264,3.576,7.2283;7.0914,3.8805,9.6067;4.8063,1.6054,9.6356;2.919,3.0323,5.7751;8.7759,3.5113,9.3254;6.5378,2.178,10.3842;3.8156,1.5866,11.0769;6.9894,4.9597,10.9729;2.6969,4.7845,7.9529;5.3145,3.3763,8.6983;6.9823,5.2127,8.0798;3.4522,1.9238,8.2491;5.1467,4.5125,6.313;5.2457,-.0343,9.203;5.8842,4.7841,6.9532;7.88,5.4031,7.7422;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 34 34 -4.73052671 0.00228863 0.00100000 F 0.00059942 0.00066667 T 0.00228863 0.00059942 0.01533524 0.01000000 F 0.00553518 0.00666667 T Cartesian 463.8133999999998 AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7259,3.5778,7.2293;7.089,3.8835,9.6091;4.8066,1.6055,9.6353;2.9201,3.0341,5.775;8.7725,3.5127,9.3224;6.5367,2.1807,10.387;3.8158,1.573,11.0761;6.9928,4.9649,10.9737;2.6968,4.7899,7.9482;5.3043,3.3872,8.7137;6.9804,5.2142,8.0792;3.4515,1.9253,8.2489;5.1524,4.506,6.3149;5.2541,-.0295,9.1936;5.8875,4.7794,6.9579;7.878,5.3878,7.7322;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 35 35 -4.73053116 0.00250627 0.00100000 F 0.00072612 0.00066667 F 0.00250627 0.00072612 0.00633283 0.01000000 T 0.00207702 0.00666667 T Cartesian 463.8133999999998 AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.725,3.5783,7.2294;7.0883,3.8844,9.6107;4.8069,1.6058,9.6347;2.9196,3.0331,5.7755;8.771,3.5118,9.3211;6.536,2.1823,10.3888;3.8154,1.5685,11.0748;6.995,4.9668,10.9747;2.6958,4.7916,7.9462;5.3011,3.3924,8.7183;6.9812,5.2157,8.0803;3.4521,1.9255,8.2484;5.1532,4.5038,6.315;5.2577,-.0274,9.1901;5.8874,4.7783,6.9591;7.8788,5.3815,7.7295;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 36 36 -4.73053997 0.00202780 0.00100000 F 0.00062980 0.00066667 T 0.00202780 0.00062980 0.02434038 0.01000000 F 0.00670878 0.00666667 F Cartesian 463.8133999999998 AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7242,3.5811,7.2298;7.0859,3.8886,9.6144;4.8075,1.6066,9.6336;2.9233,3.0315,5.7751;8.7658,3.5108,9.3157;6.5323,2.1879,10.3951;3.813,1.5549,11.0712;6.9988,4.9736,10.9765;2.6907,4.7935,7.9422;5.2923,3.404,8.7311;6.9832,5.2168,8.0788;3.4551,1.926,8.2475;5.1557,4.5041,6.3225;5.2678,-.0218,9.1804;5.8894,4.7779,6.9693;7.8792,5.3572,7.7133;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 37 37 -4.73053256 0.00177715 0.00100000 F 0.00051619 0.00066667 T 0.00177715 0.00051619 0.00560591 0.01000000 T 0.00231150 0.00666667 T Cartesian 463.8133999999998 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145.900763 47.338738 312.046722 340.584865 293.507281 755.541181 240.596765 516.903313 586.655173 1428.884698 415.542245 300.385640 78.434258 1006.137017 569.727242 188.101518 526.101807 402.062645 632.921998 2647.602099 124.886809 1264.003572 4688.939518 2101.302777 4564.021466 4818.182561 4861.564114 650.710665 1122.389981 1593.586689 2425.495632 2232.354174 1256.961844 1716.803956 324.416657 698.878535 3069.011373 168.055669 4.602255 3.302049 0.692736 2.020036 3.066006 1.378783 12.670650 15.231059 13.356438 38.118791 12.284995 26.640602 31.020558 82.964093 26.007113 20.128217 5.789582 76.867658 44.180008 15.171287 42.680279 33.478306 56.339274 305.814449 15.331047 161.640964 673.642176 311.670153 726.944806 812.540417 827.864171 128.414347 239.449018 345.491471 527.831585 490.407841 281.361410 388.430023 74.692430 199.100193 2220.992633 154.311305 1.000000 298.150000 4214.3719 6439.9271 9236.0653 1 NOSYM 298.15 44.342 33.882 63.861 142.085 0.889 0.889 43.714 45.491 2.981 2.981 54.786 60.747 463.8133999999998 AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7227,3.5807,7.2293;7.0864,3.888,9.6153;4.8083,1.6068,9.6325;2.919,3.0289,5.7771;8.7667,3.5095,9.3193;6.5323,2.1879,10.3949;3.8131,1.5583,11.0698;6.997,4.9731,10.9773;2.6895,4.7918,7.9442;5.2956,3.4042,8.7261;6.9876,5.2158,8.0791;3.4568,1.9255,8.2472;5.1512,4.5054,6.3201;5.2671,-.0226,9.1814;5.8863,4.7798,6.9649;7.8848,5.3595,7.7181;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.435 -7.076 -6.962 -6.869 -6.815 -6.752 -6.684 -6.645 -6.591 -6.574 -3.212 -2.837 -2.825 -2.377 -2.327 -2.254 -1.740 -1.520 -1.213 -0.740 A A A A A A A A A A A A A A A A A A A A 0.00000000024348 0.00012914697647 0.00006003170118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 42 42 42 8 8 8 8 8 8 8 8 8 8 8 1 1 3.722748 3.580681 7.229348 7.086442 3.887961 9.615265 4.808291 1.606841 9.632505 2.918959 3.028932 5.777084 8.766715 3.509509 9.319276 6.532310 2.187877 10.394948 3.813069 1.558267 11.069761 6.996973 4.973062 10.977281 2.689453 4.791844 7.944156 5.295587 3.404164 8.726121 6.987559 5.215759 8.079118 3.456839 1.925476 8.247173 5.151224 4.505378 6.320086 5.267051 -0.022579 9.181436 5.886335 4.779753 6.964863 7.884773 5.359536 7.718096 1 3 -3 3.722748 3.580681 7.229348 Rho 0.1240651E+06 3,-3 2 3 -3 7.086442 3.887961 9.615265 Rho 0.1240650E+06 3,-3 3 3 -3 4.808291 1.606841 9.632505 Rho 0.1240649E+06 3,-3 4 3 -3 2.918959 3.028932 5.777084 Rho 0.3193892E+03 3,-3 5 3 -3 8.766715 3.509509 9.319276 Rho 0.3194027E+03 3,-3 6 3 -3 6.532310 2.187877 10.394948 Rho 0.3190683E+03 3,-3 7 3 -3 3.813069 1.558267 11.069761 Rho 0.3193785E+03 3,-3 8 3 -3 6.996973 4.973062 10.977281 Rho 0.3193952E+03 3,-3 9 3 -3 2.689453 4.791844 7.944156 Rho 0.3193805E+03 3,-3 10 3 -3 5.295587 3.404164 8.726121 Rho 0.3188963E+03 3,-3 11 3 -3 6.987559 5.215759 8.079118 Rho 0.3187307E+03 3,-3 12 3 -3 3.456839 1.925476 8.247173 Rho 0.3190522E+03 3,-3 13 3 -3 5.151224 4.505378 6.320086 Rho 0.3187994E+03 3,-3 14 3 -3 5.267051 -0.022579 9.181436 Rho 0.3193761E+03 3,-3 15 3 -3 5.886335 4.779753 6.964863 Rho 0.4235149E+00 3,-3 16 3 -3 7.884773 5.359536 7.718096 Rho 0.4727140E+00 3,-3 17 3 +1 4.336983 2.785950 8.348910 Rho 0.3993008E-01 |GRAD(Rho)| 0.2044595E-14 GRAD(Rho)x -0.1019264E-14 GRAD(Rho)y 0.8821546E-15 GRAD(Rho)z -0.1537294E-14 Laplacian 0.1658785E+00 (-1/4)Del**2(Rho)) -0.4146962E-01 Diamond 0.3569911E-01 Metallicity 0.1937864E+01 Ellipticity -0.3106900E+01 Gb(Abramov) 0.4104017E-01 Vb(Abramov) -0.4061071E-01 Hb(Abramov) 0.4294561E-03 Ex_ueg -0.1007980E-01 Ec_ueg -0.1866317E-02 Delta_ex -0.1138192E-01 Delta_ec 0.2225338E-02 Delta_et -0.2179595E-01 Pxc 0.5400905E+01 Qxc -0.5114693E+01 3,+1 18 3 -1 3.296536 3.283063 6.453299 Rho 0.2197591E+00 |GRAD(Rho)| 0.7307981E-15 GRAD(Rho)x -0.5157550E-15 GRAD(Rho)y -0.1652866E-15 GRAD(Rho)z -0.4906557E-15 Laplacian 0.8354676E+00 (-1/4)Del**2(Rho)) -0.2088669E+00 Diamond 0.2647964E+01 Metallicity 0.6600775E+01 Ellipticity 0.3302336E-01 Gb(Abramov) 0.3690252E+00 Vb(Abramov) -0.5291834E+00 Hb(Abramov) -0.1601583E+00 Ex_ueg -0.9794467E-01 Ec_ueg -0.1305115E-01 Delta_ex -0.9859891E-01 Delta_ec 0.1883172E-01 Delta_et -0.2594008E+00 Pxc 0.7504678E+01 Qxc -0.5235788E+01 3,-1 19 3 -1 4.550084 3.491934 7.999935 Rho 0.7565791E-01 |GRAD(Rho)| 0.4272906E-15 GRAD(Rho)x 0.3148167E-15 GRAD(Rho)y -0.3407105E-16 GRAD(Rho)z 0.2868918E-15 Laplacian 0.3035466E+00 (-1/4)Del**2(Rho)) -0.7588665E-01 Diamond 0.2642292E+00 Metallicity 0.3072404E+01 Ellipticity 0.4016606E-01 Gb(Abramov) 0.8945018E-01 Vb(Abramov) -0.1030137E+00 Hb(Abramov) -0.1356353E-01 Ex_ueg -0.2363329E-01 Ec_ueg -0.3875871E-02 Delta_ex -0.2762649E-01 Delta_ec 0.8749712E-02 Delta_et -0.1022102E+00 Pxc 0.6097543E+01 Qxc -0.3157417E+01 3,-1 20 3 -1 4.490089 4.066277 6.772864 Rho 0.1424508E+00 |GRAD(Rho)| 0.1290991E-12 GRAD(Rho)x -0.9621735E-13 GRAD(Rho)y -0.6354116E-13 GRAD(Rho)z -0.5806308E-13 Laplacian 0.5071434E+00 (-1/4)Del**2(Rho)) -0.1267858E+00 Diamond 0.9871646E+00 Metallicity 0.5279475E+01 Ellipticity 0.1140510E+00 Gb(Abramov) 0.1960843E+00 Vb(Abramov) -0.2653828E+00 Hb(Abramov) -0.6929849E-01 Ex_ueg -0.5494629E-01 Ec_ueg -0.7962023E-02 Delta_ex -0.5400455E-01 Delta_ec 0.1343709E-01 Delta_et -0.1784194E+00 Pxc 0.6901046E+01 Qxc -0.4019064E+01 3,-1 21 3 -1 6.779848 2.992799 10.014022 Rho 0.1346091E+00 |GRAD(Rho)| 0.6346590E-15 GRAD(Rho)x 0.1450696E-15 GRAD(Rho)y 0.6083323E-15 GRAD(Rho)z -0.1080679E-15 Laplacian 0.4976959E+00 (-1/4)Del**2(Rho)) -0.1244240E+00 Diamond 0.8936830E+00 Metallicity 0.4895230E+01 Ellipticity 0.8521213E-01 Gb(Abramov) 0.1844633E+00 Vb(Abramov) -0.2445027E+00 Hb(Abramov) -0.6003934E-01 Ex_ueg -0.5095079E-01 Ec_ueg -0.7465679E-02 Delta_ex -0.5214742E-01 Delta_ec 0.1313292E-01 Delta_et -0.1723702E+00 Pxc 0.6824670E+01 Qxc -0.3970741E+01 3,-1 22 3 -1 6.153525 3.639071 9.139292 Rho 0.1034188E+00 |GRAD(Rho)| 0.1550605E-13 GRAD(Rho)x 0.1303794E-13 GRAD(Rho)y 0.3731451E-14 GRAD(Rho)z 0.7518373E-14 Laplacian 0.3899255E+00 (-1/4)Del**2(Rho)) -0.9748137E-01 Diamond 0.5012385E+00 Metallicity 0.4026838E+01 Ellipticity 0.9044196E-01 Gb(Abramov) 0.1304112E+00 Vb(Abramov) -0.1633410E+00 Hb(Abramov) -0.3292982E-01 Ex_ueg -0.3585236E-01 Ec_ueg -0.5532613E-02 Delta_ex -0.3823666E-01 Delta_ec 0.1068179E-01 Delta_et -0.1334258E+00 Pxc 0.6480186E+01 Qxc -0.3579611E+01 3,-1 23 3 -1 7.984090 3.684470 9.452822 Rho 0.2215679E+00 |GRAD(Rho)| 0.1721962E-14 GRAD(Rho)x 0.1697969E-14 GRAD(Rho)y -0.2848741E-15 GRAD(Rho)z -0.3000530E-16 Laplacian 0.8189605E+00 (-1/4)Del**2(Rho)) -0.2047401E+00 Diamond 0.2644250E+01 Metallicity 0.6826450E+01 Ellipticity 0.3654443E-01 Gb(Abramov) 0.3694348E+00 Vb(Abramov) -0.5341295E+00 Hb(Abramov) -0.1646947E+00 Ex_ueg -0.9902104E-01 Ec_ueg -0.1317427E-01 Delta_ex -0.9699163E-01 Delta_ec 0.1865833E-01 Delta_et -0.2580947E+00 Pxc 0.7516246E+01 Qxc -0.5198301E+01 3,-1 24 3 -1 3.600228 2.712810 7.772947 Rho 0.1307528E+00 |GRAD(Rho)| 0.2564103E-14 GRAD(Rho)x 0.7603019E-15 GRAD(Rho)y -0.1418001E-14 GRAD(Rho)z 0.1996457E-14 Laplacian 0.4803398E+00 (-1/4)Del**2(Rho)) -0.1200850E+00 Diamond 0.8314102E+00 Metallicity 0.4832251E+01 Ellipticity 0.7321208E-01 Gb(Abramov) 0.1767701E+00 Vb(Abramov) -0.2334552E+00 Hb(Abramov) -0.5668512E-01 Ex_ueg -0.4901394E-01 Ec_ueg -0.7223050E-02 Delta_ex -0.4995942E-01 Delta_ec 0.1273105E-01 Delta_et -0.1662514E+00 Pxc 0.6785768E+01 Qxc -0.3924219E+01 3,-1 25 3 +1 5.841442 4.302697 7.798150 Rho 0.1483749E-01 |GRAD(Rho)| 0.1390712E-13 GRAD(Rho)x 0.2814333E-14 GRAD(Rho)y 0.7710952E-14 GRAD(Rho)z -0.1122625E-13 Laplacian 0.6897471E-01 (-1/4)Del**2(Rho)) -0.1724368E-01 Diamond 0.4291480E-02 Metallicity 0.8950702E+00 Ellipticity -0.1605097E+01 Gb(Abramov) 0.1406817E-01 Vb(Abramov) -0.1089266E-01 Hb(Abramov) 0.3175509E-02 Ex_ueg -0.2692767E-02 Ec_ueg -0.5920921E-03 Delta_ex -0.3716205E-02 Delta_ec 0.1125484E-02 Delta_et -0.8729628E-02 Pxc 0.4547886E+01 Qxc -0.3301874E+01 3,+1 26 3 -1 3.169013 4.229024 7.611173 Rho 0.2236386E+00 |GRAD(Rho)| 0.3454632E-15 GRAD(Rho)x 0.1908196E-15 GRAD(Rho)y -0.2132084E-15 GRAD(Rho)z -0.1935843E-15 Laplacian 0.7851807E+00 (-1/4)Del**2(Rho)) -0.1962952E+00 Diamond 0.2584876E+01 Metallicity 0.7231387E+01 Ellipticity 0.4165975E-02 Gb(Abramov) 0.3674445E+00 Vb(Abramov) -0.5385938E+00 Hb(Abramov) -0.1711493E+00 Ex_ueg -0.1002569E+00 Ec_ueg -0.1331544E-01 Delta_ex -0.9333876E-01 Delta_ec 0.1806233E-01 Delta_et -0.2508666E+00 Pxc 0.7529372E+01 Qxc -0.5167594E+01 3,-1 27 3 -1 4.106919 1.793281 8.899644 Rho 0.1308748E+00 |GRAD(Rho)| 0.3890068E-12 GRAD(Rho)x -0.2643283E-12 GRAD(Rho)y 0.7054390E-13 GRAD(Rho)z -0.2765508E-12 Laplacian 0.4779968E+00 (-1/4)Del**2(Rho)) -0.1194992E+00 Diamond 0.8336350E+00 Metallicity 0.4863492E+01 Ellipticity 0.7316153E-01 Gb(Abramov) 0.1765300E+00 Vb(Abramov) -0.2335608E+00 Hb(Abramov) -0.5703083E-01 Ex_ueg -0.4907493E-01 Ec_ueg -0.7230711E-02 Delta_ex -0.4979085E-01 Delta_ec 0.1278032E-01 Delta_et -0.1671331E+00 Pxc 0.6787013E+01 Qxc -0.3895900E+01 3,-1 28 3 -1 4.275873 1.582089 10.401367 Rho 0.2214030E+00 |GRAD(Rho)| 0.5645476E-14 GRAD(Rho)x 0.5231167E-14 GRAD(Rho)y 0.1649393E-14 GRAD(Rho)z 0.1336333E-14 Laplacian 0.7897088E+00 (-1/4)Del**2(Rho)) -0.1974272E+00 Diamond 0.2553926E+01 Metallicity 0.7070532E+01 Ellipticity 0.2489378E-01 Gb(Abramov) 0.3642707E+00 Vb(Abramov) -0.5311142E+00 Hb(Abramov) -0.1668435E+00 Ex_ueg -0.9892281E-01 Ec_ueg -0.1316304E-01 Delta_ex -0.9354727E-01 Delta_ec 0.1806350E-01 Delta_et -0.2501235E+00 Pxc 0.7515196E+01 Qxc -0.5178802E+01 3,-1 29 3 -1 6.242395 4.914306 7.318686 Rho 0.5504596E-01 |GRAD(Rho)| 0.2685360E-13 GRAD(Rho)x 0.1735487E-13 GRAD(Rho)y 0.1994980E-13 GRAD(Rho)z -0.4682966E-14 Laplacian 0.1346936E+00 (-1/4)Del**2(Rho)) -0.3367341E-01 Diamond 0.1343922E+00 Metallicity 0.4075133E+01 Ellipticity 0.4056705E-01 Gb(Abramov) 0.4531955E-01 Vb(Abramov) -0.5696568E-01 Hb(Abramov) -0.1164614E-01 Ex_ueg -0.1546509E-01 Ec_ueg -0.2695637E-02 Delta_ex -0.1350473E-01 Delta_ec 0.7840345E-02 Delta_et -0.8618201E-01 Pxc 0.5737079E+01 Qxc -0.1722466E+01 3,-1 30 3 -1 5.055262 0.736622 9.388933 Rho 0.2195968E+00 |GRAD(Rho)| 0.7539054E-13 GRAD(Rho)x -0.2379085E-13 GRAD(Rho)y 0.6865493E-13 GRAD(Rho)z 0.2010546E-13 Laplacian 0.7941792E+00 (-1/4)Del**2(Rho)) -0.1985448E+00 Diamond 0.2536653E+01 Metallicity 0.6935399E+01 Ellipticity 0.3173019E-01 Gb(Abramov) 0.3618611E+00 Vb(Abramov) -0.5251774E+00 Hb(Abramov) -0.1633163E+00 Ex_ueg -0.9784827E-01 Ec_ueg -0.1304012E-01 Delta_ex -0.9383884E-01 Delta_ec 0.1813792E-01 Delta_et -0.2507569E+00 Pxc 0.7503635E+01 Qxc -0.5173626E+01 3,-1 31 3 +1 5.888550 2.776432 9.554073 Rho 0.4280759E-01 |GRAD(Rho)| 0.1275898E-15 GRAD(Rho)x 0.6505179E-16 GRAD(Rho)y -0.5103386E-16 GRAD(Rho)z 0.9717493E-16 Laplacian 0.1753516E+00 (-1/4)Del**2(Rho)) -0.4383790E-01 Diamond 0.4298165E-01 Metallicity 0.2058597E+01 Ellipticity -0.4666283E+01 Gb(Abramov) 0.4426603E-01 Vb(Abramov) -0.4469416E-01 Hb(Abramov) -0.4281299E-03 Ex_ueg -0.1105977E-01 Ec_ueg -0.2021342E-02 Delta_ex -0.1234625E-01 Delta_ec 0.2486615E-02 Delta_et -0.2472190E-01 Pxc 0.5471500E+01 Qxc -0.4965084E+01 3,+1 32 3 -1 5.064450 2.543856 9.160286 Rho 0.1036592E+00 |GRAD(Rho)| 0.2357323E-15 GRAD(Rho)x -0.2786738E-16 GRAD(Rho)y -0.2340792E-15 GRAD(Rho)z -0.1761829E-18 Laplacian 0.3635125E+00 (-1/4)Del**2(Rho)) -0.9087813E-01 Diamond 0.4697346E+00 Metallicity 0.4336174E+01 Ellipticity 0.1005513E+00 Gb(Abramov) 0.1262627E+00 Vb(Abramov) -0.1616472E+00 Hb(Abramov) -0.3538452E-01 Ex_ueg -0.3596351E-01 Ec_ueg -0.5547240E-02 Delta_ex -0.3568456E-01 Delta_ec 0.9986222E-02 Delta_et -0.1248367E+00 Pxc 0.6483135E+01 Qxc -0.3573380E+01 3,-1 33 3 -1 5.713837 1.926705 10.022682 Rho 0.1272939E+00 |GRAD(Rho)| 0.1670440E-15 GRAD(Rho)x -0.1116999E-15 GRAD(Rho)y -0.5694433E-16 GRAD(Rho)z -0.1103819E-15 Laplacian 0.4651197E+00 (-1/4)Del**2(Rho)) -0.1162799E+00 Diamond 0.7831823E+00 Metallicity 0.4772298E+01 Ellipticity 0.8021557E-01 Gb(Abramov) 0.1700070E+00 Vb(Abramov) -0.2237341E+00 Hb(Abramov) -0.5372710E-01 Ex_ueg -0.4729280E-01 Ec_ueg -0.7006260E-02 Delta_ex -0.4811087E-01 Delta_ec 0.1248688E-01 Delta_et -0.1624845E+00 Pxc 0.6750078E+01 Qxc -0.3852914E+01 3,-1 34 3 -1 7.038253 4.469106 10.344279 Rho 0.2246035E+00 |GRAD(Rho)| 0.7755290E-14 GRAD(Rho)x -0.7519589E-14 GRAD(Rho)y 0.1258921E-14 GRAD(Rho)z 0.1419654E-14 Laplacian 0.7905276E+00 (-1/4)Del**2(Rho)) -0.1976319E+00 Diamond 0.2611262E+01 Metallicity 0.7234198E+01 Ellipticity 0.2004881E-01 Gb(Abramov) 0.3700393E+00 Vb(Abramov) -0.5424467E+00 Hb(Abramov) -0.1724074E+00 Ex_ueg -0.1008340E+00 Ec_ueg -0.1338130E-01 Delta_ex -0.9405144E-01 Delta_ec 0.1811398E-01 Delta_et -0.2514538E+00 Pxc 0.7535446E+01 Qxc -0.5192200E+01 3,-1 35 3 -1 7.049483 4.572222 8.804393 Rho 0.1112353E+00 |GRAD(Rho)| 0.9725608E-13 GRAD(Rho)x -0.7499300E-13 GRAD(Rho)y 0.5340696E-13 GRAD(Rho)z -0.3134474E-13 Laplacian 0.4002571E+00 (-1/4)Del**2(Rho)) -0.1000643E+00 Diamond 0.5802748E+00 Metallicity 0.4429400E+01 Ellipticity 0.1194041E+00 Gb(Abramov) 0.1405803E+00 Vb(Abramov) -0.1810963E+00 Hb(Abramov) -0.4051603E-01 Ex_ueg -0.3951012E-01 Ec_ueg -0.6010531E-02 Delta_ex -0.4020467E-01 Delta_ec 0.1127690E-01 Delta_et -0.1435244E+00 Pxc 0.6573483E+01 Qxc -0.3565225E+01 3,-1 36 3 -1 7.680430 5.324416 7.802677 Rho 0.3380271E+00 |GRAD(Rho)| 0.1454487E-14 GRAD(Rho)x -0.5006761E-15 GRAD(Rho)y -0.1253000E-14 GRAD(Rho)z -0.5429972E-15 Laplacian -0.1702973E+01 (-1/4)Del**2(Rho)) 0.4257431E+00 Diamond 0.6373176E+01 Metallicity -0.6637301E+01 Ellipticity 0.7135802E-02 Gb(Abramov) 0.1871354E+00 Vb(Abramov) -0.8000140E+00 Hb(Abramov) -0.6128786E+00 Ex_ueg -0.1739084E+00 Ec_ueg -0.2147982E-01 Delta_ex 0.1732113E+00 Delta_ec 0.5952527E-01 Delta_et -0.1444670E+01 Pxc 0.8096360E+01 Qxc 0.2909879E+01 3,-1 37 3 -1 5.721543 4.717737 6.823681 Rho 0.3007824E+00 |GRAD(Rho)| 0.9872398E-13 GRAD(Rho)x -0.9181822E-13 GRAD(Rho)y -0.1650828E-13 GRAD(Rho)z 0.3230040E-13 Laplacian -0.1484559E+01 (-1/4)Del**2(Rho)) 0.3711398E+00 Diamond 0.5023195E+01 Metallicity -0.6267624E+01 Ellipticity 0.5630442E-02 Gb(Abramov) 0.1402676E+00 Vb(Abramov) -0.6516750E+00 Hb(Abramov) -0.5114074E+00 Ex_ueg -0.1488407E+00 Ec_ueg -0.1874209E-01 Delta_ex 0.1434618E+00 Delta_ec 0.5326094E-01 Delta_et -0.1227386E+01 Pxc 0.7941521E+01 Qxc 0.2693565E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 18 26 19 24 20 23 21 34 22 35 33 28 32 27 30 29 36 37 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 11 11 13 4 9 10 12 13 5 6 8 10 11 6 7 10 12 14 15 16 15 1.749164 1.745155 2.178373 1.961218 1.929343 1.747613 1.950706 1.743713 2.057134 2.032873 1.972603 1.748867 2.071077 1.961402 1.751836 1.626148 0.977753 1.015583 1.749210 1.745204 2.179060 1.961794 1.930331 1.747684 1.951255 1.743738 2.057481 2.033488 1.973146 1.748886 2.071119 1.962104 1.751868 1.627076 0.977868 1.015678 21 21 25 23 23 21 23 21 24 25 23 21 25 23 21 23 16 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Mo Mo Mo O O O O O O O O O O O H H 2.1788 2.2085 2.1599 -0.7502 -0.7533 -0.9301 -0.7721 -0.7598 -0.7704 -1.1047 -0.8297 -0.9406 -0.8079 -0.7704 0.3308 0.3113 1.9992 1.9932 1.9683 1.9684 1.9705 1.9425 1.9680 1.9706 1.9693 1.9249 1.8802 1.9416 1.8790 1.9679 0.5014 0.5873 6.1310 6.1354 6.1541 4.7517 4.7514 4.9579 4.7735 4.7578 4.7699 5.1512 4.9175 4.9701 4.8993 4.7725 0.1678 0.1013 3.6910 3.6629 3.7177 0.0300 0.0313 0.0296 0.0307 0.0314 0.0312 0.0287 0.0320 0.0290 0.0297 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Mo Mo Mo O O O O O O O O O O O H H 3.104549 3.105269 3.084153 -1.034125 -1.024683 -1.207443 -1.057303 -1.044329 -1.054108 -1.310618 -0.629943 -1.215252 -0.783379 -1.057277 0.038380 0.086109 2.293646 2.284782 2.297472 -0.807071 -0.802865 -0.983896 -0.836841 -0.807345 -0.823482 -0.945766 -0.882305 -0.990398 -0.875121 -0.833529 0.319091 0.393629 2.454273 2.587287 2.458915 -0.874135 -0.891502 -1.024685 -0.855471 -0.866612 -0.811088 -1.227433 -0.921106 -1.038082 -0.636580 -0.850456 -0.013728 0.510403 -46.17257646 -28.38229291 -85.65231030 101.35965483 148.59208910 -152.25388588 -484.67769086 308.46222984 -275.90074693 -457.05431893 -81.9942 120.6069 -60.6132 -99.7223 -7.0018 -128.7247 Mar13-2023 16:13:00 Nodes: 1 Procs: 1 Mar13-2023 16:13:00 Nodes: 1 Procs: 1 0 Mar13-2023 16:13:01 Nodes: 1 Procs: 1 Mar13-2023 16:13:01 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar13-2023 16:13:02 Nodes: 1 Procs: 1 Mar13-2023 16:13:02 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar13-2023 16:13:03 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -4.66801516 -4.70222887 -4.71714177 -4.72025754 -4.72311062 -4.72419169 -4.72671411 -4.72730673 -4.72777680 -4.72798232 -4.72822657 -4.72855024 -4.72907287 -4.72940335 -4.72970842 -4.72989110 -4.72996235 -4.73003113 -4.73005919 -4.73007310 -4.73011407 -4.73015419 -4.73020257 -4.73025923 -4.73027215 -4.73029316 -4.73036597 -4.73044557 -4.73046394 -4.73047593 -4.73047134 -4.73048522 -4.73050519 -4.73052671 -4.73053116 -4.73053997 -4.73053256 -4.73054485 GEOMETRY CONVERGED