ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb20-2023 13:00:53 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.02 0.40 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 Feb20-2023 13:00:53 Nodes: 1 Procs: 1 Feb20-2023 13:00:53 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb20-2023 13:00:54 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 0.81 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 Feb20-2023 13:00:53 Nodes: 1 Procs: 1 Feb20-2023 13:00:53 Nodes: 1 Procs: 1 0 Feb20-2023 13:00:54 Nodes: 1 Procs: 1 Feb20-2023 13:00:54 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb20-2023 13:00:55 Hydrogen (TZP) kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.03 0.51 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 Feb20-2023 13:00:53 Nodes: 1 Procs: 1 Feb20-2023 13:00:53 Nodes: 1 Procs: 1 0 Feb20-2023 13:00:54 Nodes: 1 Procs: 1 Feb20-2023 13:00:54 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb20-2023 13:00:55 Nodes: 1 Procs: 1 Feb20-2023 13:00:56 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb20-2023 13:00:57 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 447.8139999999998 AuxInfo=1/1/N:2;1;3;10;13;4;5;6;7;8;9;11;12/rA:15nMoMoMoO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.7359,2.0987,12.3527;3.842,5.2182,10.8318;4.3413,8.3239,12.8499;3.2752,5.6872,9.2721;5.4693,4.6857,10.638;4.3307,1.4442,12.4005;2.199,2.313,13.9757;3.7889,6.6911,12.022;3.9245,9.6613,11.8433;6.2188,8.3946,13.0969;3.5104,8.4944,14.3493;2.7538,3.8043,11.4815;1.6466,.8505,11.4325;.7216,.7723,11.7551;6.5547,8.0847,13.9673;/R:/0/N:1,3,2,13,6,7,10,9,11,4,5,12,8/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 PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Mo ADF 2019 Feb20-2023 13:00:54 1 1 Molybdenum TZP 3d t21.O ADF 2019 Feb20-2023 13:00:56 1 1 Oxygen TZP 1s t21.H ADF 2019 Feb20-2023 13:00:53 1 1 Hydrogen TZP 1 1 -4.12868874 0.00154564 0.00100000 F 0.00077118 0.00066667 F 0.00154564 0.00077118 0.01781002 0.01000000 F 0.00652875 0.00666667 T Cartesian 447.8139999999998 AuxInfo=1/1/N:2;1;3;10;13;4;5;6;7;8;9;11;12/rA:15nMoMoMoO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.7315,2.0994,12.3515;3.8437,5.2172,10.8379;4.3402,8.3241,12.852;3.2876,5.6873,9.2758;5.4701,4.6812,10.6543;4.3273,1.4504,12.404;2.1897,2.3117,13.972;3.7872,6.6899,12.0277;3.9106,9.6589,11.8489;6.2196,8.3999,13.0823;3.5209,8.4916,14.357;2.7497,3.8051,11.4812;1.6485,.8489,11.427;.7234,.7684,11.7476;6.5628,8.0903,13.9495;/R:/0/N:1,3,2,13,6,7,10,9,11,4,5,12,8/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 2 2 -4.12867269 0.00053521 0.00100000 T 0.00018685 0.00066667 T 0.00053521 0.00018685 0.02576640 0.01000000 F 0.00786542 0.00666667 F Cartesian 447.8139999999998 AuxInfo=1/1/N:2;1;3;10;13;4;5;6;7;8;9;11;12/rA:15nMoMoMoO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.7286,2.0963,12.3458;3.8396,5.2175,10.8506;4.3414,8.3299,12.8503;3.2979,5.6872,9.284;5.465,4.6762,10.6801;4.3274,1.4556,12.3859;2.1954,2.2965,13.9701;3.7803,6.6934,12.0361;3.9146,9.6591,11.8399;6.2219,8.3985,13.0752;3.526,8.5105,14.3551;2.739,3.8069,11.4853;1.6466,.8459,11.4194;.725,.7587,11.7472;6.5641,8.092,13.9436;/R:/0/N:1,3,2,13,6,7,10,9,11,4,5,12,8/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 3 3 -4.12866482 0.00125739 0.00100000 F 0.00060720 0.00066667 T 0.00125739 0.00060720 0.04702441 0.01000000 F 0.01484300 0.00666667 F Cartesian 447.8139999999998 AuxInfo=1/1/N:2;1;3;10;13;4;5;6;7;8;9;11;12/rA:15nMoMoMoO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.722,2.0859,12.3376;3.8357,5.2162,10.8776;4.3438,8.3416,12.8479;3.3165,5.6851,9.3032;5.4608,4.6689,10.7271;4.3245,1.4546,12.362;2.1962,2.2649,13.9664;3.7706,6.6985,12.0548;3.9114,9.6602,11.8264;6.2269,8.4063,13.0543;3.5412,8.5408,14.3568;2.7241,3.8068,11.4966;1.6418,.8417,11.3999;.7236,.7452,11.7345;6.5738,8.1078,13.9235;/R:/0/N:1,3,2,13,6,7,10,9,11,4,5,12,8/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 4 4 -4.12866789 0.00200937 0.00100000 F 0.00080524 0.00066667 F 0.00200937 0.00080524 0.29253653 0.01000000 F 0.09187057 0.00666667 F Cartesian 447.8139999999998 AuxInfo=1/1/N:2;1;3;10;13;4;5;6;7;8;9;11;12/rA:15nMoMoMoO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.6851,2.0282,12.289;3.8041,5.2097,11.0498;4.3603,8.4093,12.8286;3.4206,5.669,9.4347;5.4227,4.6283,11.0196;4.3099,1.4652,12.2266;2.1985,2.0707,13.9376;3.7086,6.7331,12.1731;3.8965,9.6606,11.7402;6.2551,8.4375,12.9235;3.6389,8.7303,14.3556;2.6322,3.8072,11.5744;1.6234,.8227,11.276;.7268,.6634,11.6431;6.6302,8.1893,13.7965;/R:/0/N:1,3,2,13,6,7,10,9,11,4,5,12,8/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 5 5 -4.12797285 0.00679982 0.00100000 F 0.00242374 0.00066667 F 0.00679982 0.00242374 0.05901499 0.01000000 F 0.02105744 0.00666667 F Cartesian 447.8139999999998 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AuxInfo=1/1/N:2;1;3;10;13;4;5;6;7;8;9;11;12/rA:15nMoMoMoO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5851,1.8638,12.2097;4.3264,4.9762,11.403;4.35,8.2976,12.7866;3.7652,5.5984,9.8985;5.8359,4.2066,11.0949;3.9105,.854,11.7703;2.1843,1.5499,13.855;4.6041,6.4049,12.6264;3.3821,8.8757,11.4831;5.9953,9.2357,12.7178;3.5162,8.6112,14.2603;3.0634,3.7095,12.0384;1.1379,1.4202,11.0673;.2447,1.4931,11.4706;6.4118,9.4276,13.5867;/R:/0/N:1,3,2,13,6,7,10,9,11,4,5,12,8/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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 -8.713 -8.579 -8.568 -8.456 -8.383 -8.180 -8.158 -7.790 -7.771 -7.759 -4.227 -4.013 -3.701 -3.548 -3.331 -3.273 -2.957 -2.437 -1.749 -1.672 A A A A A A A A A A A A A A A A A A A A 0.00000000023162 0.00007749930017 0.00005677305030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 42 42 42 8 8 8 8 8 8 8 8 8 8 1 1 2.585063 1.863760 12.209729 4.326379 4.976204 11.402989 4.349980 8.297607 12.786581 3.765175 5.598432 9.898458 5.835865 4.206603 11.094903 3.910505 0.854041 11.770284 2.184316 1.549920 13.854961 4.604088 6.404928 12.626362 3.382130 8.875669 11.483139 5.995282 9.235739 12.717827 3.516158 8.611151 14.260313 3.063399 3.709493 12.038400 1.137939 1.420196 11.067300 0.244671 1.493126 11.470560 6.411841 9.427560 13.586741 1 3 -3 2.585063 1.863760 12.209729 Rho 0.1240648E+06 3,-3 2 3 -3 4.326379 4.976204 11.402989 Rho 0.1240648E+06 3,-3 3 3 -3 4.349980 8.297607 12.786581 Rho 0.1240649E+06 3,-3 4 3 -3 3.765175 5.598432 9.898458 Rho 0.3195212E+03 3,-3 5 3 -3 5.835865 4.206603 11.094903 Rho 0.3195201E+03 3,-3 6 3 -3 3.910505 0.854041 11.770284 Rho 0.3195082E+03 3,-3 7 3 -3 2.184316 1.549920 13.854961 Rho 0.3195135E+03 3,-3 8 3 -3 4.604088 6.404928 12.626362 Rho 0.3189506E+03 3,-3 9 3 -3 3.382130 8.875669 11.483139 Rho 0.3195100E+03 3,-3 10 3 -3 5.995282 9.235739 12.717827 Rho 0.3188066E+03 3,-3 11 3 -3 3.516158 8.611151 14.260313 Rho 0.3195147E+03 3,-3 12 3 -3 3.063399 3.709493 12.038400 Rho 0.3189253E+03 3,-3 13 3 -3 1.137939 1.420196 11.067300 Rho 0.3188083E+03 3,-3 14 3 -3 0.244671 1.493126 11.470560 Rho 0.4546716E+00 3,-3 15 3 -3 6.411841 9.427560 13.586741 Rho 0.4546924E+00 3,-3 16 3 -1 1.804104 1.633606 11.630595 Rho 0.1515699E+00 |GRAD(Rho)| 0.2296248E-13 GRAD(Rho)x -0.2012267E-13 GRAD(Rho)y 0.1082317E-13 GRAD(Rho)z 0.2283086E-14 Laplacian 0.5732446E+00 (-1/4)Del**2(Rho)) -0.1433111E+00 Diamond 0.1189377E+01 Metallicity 0.5179584E+01 Ellipticity 0.1111488E+00 Gb(Abramov) 0.2192561E+00 Vb(Abramov) -0.2952011E+00 Hb(Abramov) -0.7594498E-01 Ex_ueg -0.5968553E-01 Ec_ueg -0.8544087E-02 Delta_ex -0.6184741E-01 Delta_ec 0.1473630E-01 Delta_et -0.1969889E+00 Pxc 0.6985595E+01 Qxc -0.4196943E+01 3,-1 17 3 -1 3.668151 4.295450 11.731678 Rho 0.1445451E+00 |GRAD(Rho)| 0.4718388E-15 GRAD(Rho)x -0.1630911E-15 GRAD(Rho)y -0.1485493E-15 GRAD(Rho)z 0.4170926E-15 Laplacian 0.6016860E+00 (-1/4)Del**2(Rho)) -0.1504215E+00 Diamond 0.1159618E+01 Metallicity 0.4559483E+01 Ellipticity 0.1139573E-01 Gb(Abramov) 0.2145884E+00 Vb(Abramov) -0.2787553E+00 Hb(Abramov) -0.6416688E-01 Ex_ueg -0.5602600E-01 Ec_ueg -0.8095242E-02 Delta_ex -0.6396169E-01 Delta_ec 0.1528254E-01 Delta_et -0.2021006E+00 Pxc 0.6920855E+01 Qxc -0.4185277E+01 3,-1 18 3 -1 2.849218 2.833458 12.114460 Rho 0.1381773E+00 |GRAD(Rho)| 0.1349370E-15 GRAD(Rho)x -0.1142004E-15 GRAD(Rho)y -0.7968886E-17 GRAD(Rho)z 0.7143368E-16 Laplacian 0.5830610E+00 (-1/4)Del**2(Rho)) -0.1457652E+00 Diamond 0.1066658E+01 Metallicity 0.4364761E+01 Ellipticity 0.1821350E-01 Gb(Abramov) 0.2032152E+00 Vb(Abramov) -0.2606652E+00 Hb(Abramov) -0.5744998E-01 Ex_ueg -0.5275951E-01 Ec_ueg -0.7691042E-02 Delta_ex -0.6132711E-01 Delta_ec 0.1501634E-01 Delta_et -0.1973547E+00 Pxc 0.6859864E+01 Qxc -0.4084026E+01 3,-1 19 3 -1 5.135823 4.564079 11.235632 Rho 0.2371057E+00 |GRAD(Rho)| 0.7349579E-14 GRAD(Rho)x -0.6621331E-14 GRAD(Rho)y 0.2975268E-14 GRAD(Rho)z 0.1149810E-14 Laplacian 0.8300810E+00 (-1/4)Del**2(Rho)) -0.2075202E+00 Diamond 0.2936632E+01 Metallicity 0.7540429E+01 Ellipticity 0.7476146E-02 Gb(Abramov) 0.3991454E+00 Vb(Abramov) -0.5907706E+00 Hb(Abramov) -0.1916252E+00 Ex_ueg -0.1083863E+00 Ec_ueg -0.1423927E-01 Delta_ex -0.1002085E+00 Delta_ec 0.1882257E-01 Delta_et -0.2624367E+00 Pxc 0.7611788E+01 Qxc -0.5323848E+01 3,-1 20 3 -1 4.027187 5.308921 10.595077 Rho 0.2370559E+00 |GRAD(Rho)| 0.4764446E-15 GRAD(Rho)x -0.1034600E-15 GRAD(Rho)y 0.2072724E-15 GRAD(Rho)z -0.4163336E-15 Laplacian 0.8324941E+00 (-1/4)Del**2(Rho)) -0.2081235E+00 Diamond 0.2943263E+01 Metallicity 0.7515938E+01 Ellipticity 0.8066157E-02 Gb(Abramov) 0.3994562E+00 Vb(Abramov) -0.5907890E+00 Hb(Abramov) -0.1913327E+00 Ex_ueg -0.1083559E+00 Ec_ueg -0.1423583E-01 Delta_ex -0.1004881E+00 Delta_ec 0.1886723E-01 Delta_et -0.2630090E+00 Pxc 0.7611493E+01 Qxc -0.5326063E+01 3,-1 21 3 -1 4.468680 5.741319 12.036648 Rho 0.1442621E+00 |GRAD(Rho)| 0.9092164E-15 GRAD(Rho)x 0.3086351E-15 GRAD(Rho)y 0.7718300E-15 GRAD(Rho)z 0.3683712E-15 Laplacian 0.5930417E+00 (-1/4)Del**2(Rho)) -0.1482604E+00 Diamond 0.1139326E+01 Metallicity 0.4610858E+01 Ellipticity 0.1497748E-01 Gb(Abramov) 0.2127749E+00 Vb(Abramov) -0.2772894E+00 Hb(Abramov) -0.6451449E-01 Ex_ueg -0.5587980E-01 Ec_ueg -0.8077225E-02 Delta_ex -0.6300259E-01 Delta_ec 0.1505257E-01 Delta_et -0.1989644E+00 Pxc 0.6918193E+01 Qxc -0.4185505E+01 3,-1 22 3 -1 2.372052 1.694177 13.092002 Rho 0.2368571E+00 |GRAD(Rho)| 0.3885804E-13 GRAD(Rho)x -0.1568426E-13 GRAD(Rho)y -0.2953191E-13 GRAD(Rho)z 0.1979439E-13 Laplacian 0.8337587E+00 (-1/4)Del**2(Rho)) -0.2084397E+00 Diamond 0.2949609E+01 Metallicity 0.7494051E+01 Ellipticity 0.1022296E-01 Gb(Abramov) 0.3993027E+00 Vb(Abramov) -0.5901658E+00 Hb(Abramov) -0.1908631E+00 Ex_ueg -0.1082348E+00 Ec_ueg -0.1422212E-01 Delta_ex -0.1006450E+00 Delta_ec 0.1894742E-01 Delta_et -0.2643158E+00 Pxc 0.7610312E+01 Qxc -0.5311808E+01 3,-1 23 3 -1 5.217067 8.793013 12.780124 Rho 0.1519159E+00 |GRAD(Rho)| 0.3144243E-13 GRAD(Rho)x 0.3112929E-13 GRAD(Rho)y -0.4252729E-14 GRAD(Rho)z 0.1228029E-14 Laplacian 0.5752770E+00 (-1/4)Del**2(Rho)) -0.1438192E+00 Diamond 0.1196555E+01 Metallicity 0.5180938E+01 Ellipticity 0.1105549E+00 Gb(Abramov) 0.2200659E+00 Vb(Abramov) -0.2963126E+00 Hb(Abramov) -0.7624669E-01 Ex_ueg -0.5986728E-01 Ec_ueg -0.8566274E-02 Delta_ex -0.6209838E-01 Delta_ec 0.1477476E-01 Delta_et -0.1975539E+00 Pxc 0.6988718E+01 Qxc -0.4203005E+01 3,-1 24 3 -1 6.315625 9.382629 13.394466 Rho 0.3295025E+00 |GRAD(Rho)| 0.1588419E-14 GRAD(Rho)x 0.1183251E-14 GRAD(Rho)y -0.3615857E-15 GRAD(Rho)z 0.9961167E-15 Laplacian -0.1738777E+01 (-1/4)Del**2(Rho)) 0.4346943E+00 Diamond 0.6290035E+01 Metallicity -0.6229699E+01 Ellipticity 0.2347237E-02 Gb(Abramov) 0.1615396E+00 Vb(Abramov) -0.7577735E+00 Hb(Abramov) -0.5962339E+00 Ex_ueg -0.1680854E+00 Ec_ueg -0.2084633E-01 Delta_ex 0.1751651E+00 Delta_ec 0.6064169E-01 Delta_et -0.1456976E+01 Pxc 0.8063070E+01 Qxc 0.2888527E+01 3,-1 25 3 -1 0.446172 1.478192 11.383996 Rho 0.3292910E+00 |GRAD(Rho)| 0.4752573E-13 GRAD(Rho)x 0.4659686E-13 GRAD(Rho)y 0.5453560E-14 GRAD(Rho)z 0.7595128E-14 Laplacian -0.1734687E+01 (-1/4)Del**2(Rho)) 0.4336718E+00 Diamond 0.6274458E+01 Metallicity -0.6237709E+01 Ellipticity 0.2357895E-02 Gb(Abramov) 0.1617385E+00 Vb(Abramov) -0.7571488E+00 Hb(Abramov) -0.5954103E+00 Ex_ueg -0.1679416E+00 Ec_ueg -0.2083066E-01 Delta_ex 0.1746950E+00 Delta_ec 0.6052420E-01 Delta_et -0.1453677E+01 Pxc 0.8062228E+01 Qxc 0.2886366E+01 3,-1 26 3 -1 4.476538 7.300068 12.688376 Rho 0.1383628E+00 |GRAD(Rho)| 0.3873333E-15 GRAD(Rho)x -0.1307141E-16 GRAD(Rho)y -0.3697129E-15 GRAD(Rho)z -0.1147543E-15 Laplacian 0.5760262E+00 (-1/4)Del**2(Rho)) -0.1440065E+00 Diamond 0.1055268E+01 Metallicity 0.4427956E+01 Ellipticity 0.1429682E-01 Gb(Abramov) 0.2022801E+00 Vb(Abramov) -0.2605537E+00 Hb(Abramov) -0.5827358E-01 Ex_ueg -0.5285396E-01 Ec_ueg -0.7702780E-02 Delta_ex -0.6060453E-01 Delta_ec 0.1482596E-01 Delta_et -0.1948832E+00 Pxc 0.6861674E+01 Qxc -0.4087731E+01 3,-1 27 3 -1 3.295793 1.321817 11.976333 Rho 0.2362917E+00 |GRAD(Rho)| 0.1696779E-12 GRAD(Rho)x -0.1296069E-12 GRAD(Rho)y 0.1013408E-12 GRAD(Rho)z 0.4150532E-13 Laplacian 0.8279319E+00 (-1/4)Del**2(Rho)) -0.2069830E+00 Diamond 0.2912192E+01 Metallicity 0.7516795E+01 Ellipticity 0.1189297E-01 Gb(Abramov) 0.3972968E+00 Vb(Abramov) -0.5876106E+00 Hb(Abramov) -0.1903138E+00 Ex_ueg -0.1078905E+00 Ec_ueg -0.1418315E-01 Delta_ex -0.9983405E-01 Delta_ec 0.1874664E-01 Delta_et -0.2611407E+00 Pxc 0.7606948E+01 Qxc -0.5325437E+01 3,-1 28 3 -1 3.829470 8.607983 12.089334 Rho 0.2362090E+00 |GRAD(Rho)| 0.7703868E-13 GRAD(Rho)x 0.4680766E-13 GRAD(Rho)y -0.2482086E-13 GRAD(Rho)z 0.5592786E-13 Laplacian 0.8285060E+00 (-1/4)Del**2(Rho)) -0.2071265E+00 Diamond 0.2911104E+01 Metallicity 0.7507205E+01 Ellipticity 0.1215731E-01 Gb(Abramov) 0.3972412E+00 Vb(Abramov) -0.5873559E+00 Hb(Abramov) -0.1901147E+00 Ex_ueg -0.1078401E+00 Ec_ueg -0.1417745E-01 Delta_ex -0.9988396E-01 Delta_ec 0.1874330E-01 Delta_et -0.2610124E+00 Pxc 0.7606455E+01 Qxc -0.5329050E+01 3,-1 29 3 -1 3.901122 8.466431 13.575609 Rho 0.2369273E+00 |GRAD(Rho)| 0.1141220E-14 GRAD(Rho)x 0.6018406E-15 GRAD(Rho)y -0.6479734E-15 GRAD(Rho)z -0.7213197E-15 Laplacian 0.8334930E+00 (-1/4)Del**2(Rho)) -0.2083732E+00 Diamond 0.2949485E+01 Metallicity 0.7500149E+01 Ellipticity 0.1020733E-01 Gb(Abramov) 0.3993872E+00 Vb(Abramov) -0.5904012E+00 Hb(Abramov) -0.1910140E+00 Ex_ueg -0.1082776E+00 Ec_ueg -0.1422697E-01 Delta_ex -0.1006194E+00 Delta_ec 0.1893745E-01 Delta_et -0.2641708E+00 Pxc 0.7610729E+01 Qxc -0.5313251E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 27 22 18 16 20 19 21 17 26 28 23 29 24 25 1 1 1 1 2 2 2 2 3 3 3 3 10 13 6 7 12 13 4 5 8 12 8 9 10 11 15 14 1.723206 1.722174 1.914390 1.896329 1.722130 1.722136 1.901319 1.898269 1.916371 1.723326 1.895214 1.722050 0.982512 0.982784 1.723283 1.722245 1.914646 1.897540 1.722198 1.722207 1.901734 1.898648 1.916719 1.723404 1.896443 1.722122 0.982739 0.983009 21 21 23 23 21 21 23 23 23 21 23 21 17 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Mo Mo Mo O O O O O O O O O O H H 2.2924 2.3288 2.2872 -0.6888 -0.6910 -0.6944 -0.6947 -0.9795 -0.6920 -0.7332 -0.6941 -0.9803 -0.7346 0.3374 0.3367 1.9645 1.9369 1.9650 1.9878 1.9880 1.9866 1.9867 1.9458 1.9869 1.8911 1.9868 1.9436 1.8913 0.5687 0.5693 6.1138 6.1186 6.1153 4.6653 4.6675 4.6727 4.6725 5.0067 4.6699 4.8107 4.6717 5.0109 4.8119 0.0939 0.0939 3.6293 3.6157 3.6324 0.0357 0.0355 0.0351 0.0356 0.0271 0.0352 0.0313 0.0356 0.0258 0.0314 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 Mo Mo Mo O O O O O O O O O O H H 3.108307 3.109660 3.104246 -0.959465 -0.958522 -0.967351 -0.961803 -1.227906 -0.967070 -0.677524 -0.961242 -1.232946 -0.677027 0.134130 0.134513 2.279244 2.330066 2.272982 -0.712788 -0.708753 -0.708735 -0.706718 -0.944508 -0.708887 -0.787693 -0.705166 -0.952038 -0.787893 0.420148 0.420740 -3.155493 1.833029 -8.455002 -0.505991 -0.565641 0.662030 0.727411 1.853684 2.026214 1.543187 2.095839 0.440721 0.450741 0.454133 0.595139 -1.13199825 1.36878018 3.00251215 3.48856108 -18.30169182 29.29320734 9.69448544 -24.78036385 47.34817927 43.08205567 -77.8481 105.4681 -61.2423 -77.3586 -1.3645 -112.3454 Feb20-2023 13:00:53 Nodes: 1 Procs: 1 Feb20-2023 13:00:53 Nodes: 1 Procs: 1 0 Feb20-2023 13:00:54 Nodes: 1 Procs: 1 Feb20-2023 13:00:54 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb20-2023 13:00:55 Nodes: 1 Procs: 1 Feb20-2023 13:00:56 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb20-2023 13:00:57 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -4.12868874 -4.12867269 -4.12866482 -4.12866789 -4.12797285 -4.12825348 -4.12857601 -4.12871234 -4.12868096 -4.12867525 -4.12873524 -4.12876235 -4.12875032 -4.12874418 -4.12875329 -4.12876138 -4.12877490 -4.12869014 -4.12829495 -4.12836430 -4.12848536 -4.12845663 -4.12837003 -4.12822170 -4.12848739 -4.12859235 -4.12863403 -4.12876472 -4.12878325 -4.12876881 -4.12873737 -4.12859744 -4.12866620 -4.12861948 -4.12864988 -4.12867719 -4.12865335 -4.12853818 -4.12863191 -4.12863189 -4.12861392 -4.12855901 -4.12850026 -4.12845042 -4.12857615 -4.12864969 -4.12868881 -4.12873650 -4.12872338 -4.12870114 -4.12868915 -4.12868711 -4.12867738 -4.12865883 -4.12859633 -4.12852330 -4.12837267 -4.12819759 -4.12810463 -4.12803674 -4.12810545 -4.12813928 -4.12828675 -4.12859774 -4.12871912 -4.12835967 -4.12867746 -4.12881597 -4.12879710 -4.12853270 -4.12894905 -4.12911687 -4.12918849 -4.12928999 -4.12918210 -4.12919919 -4.12899652 -4.12871187 -4.12844895 -4.12847721 -4.12834881 -4.12864725 -4.12873637 -4.12876574 -4.12858108 -4.12869998 -4.12861861 GEOMETRY CONVERGED