ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 18:37:43 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.30 0.04 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 Feb09-2023 18:37:43 Nodes: 1 Procs: 1 Feb09-2023 18:37:43 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 18:37:43 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.67 0.03 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 Feb09-2023 18:37:43 Nodes: 1 Procs: 1 Feb09-2023 18:37:43 Nodes: 1 Procs: 1 0 Feb09-2023 18:37:43 Nodes: 1 Procs: 1 Feb09-2023 18:37:44 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 18:37:45 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) 0.42 0.02 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 Feb09-2023 18:37:43 Nodes: 1 Procs: 1 Feb09-2023 18:37:43 Nodes: 1 Procs: 1 0 Feb09-2023 18:37:43 Nodes: 1 Procs: 1 Feb09-2023 18:37:44 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb09-2023 18:37:45 Nodes: 1 Procs: 1 Feb09-2023 18:37:45 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 18:37:46 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 447.8139999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/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;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 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 Feb09-2023 18:37:44 1 1 Molybdenum TZP 3d t21.O ADF 2019 Feb09-2023 18:37:45 1 1 Oxygen TZP 1s t21.H ADF 2019 Feb09-2023 18:37:43 1 1 Hydrogen TZP 1 1 -4.14865875 0.16871774 0.00100000 F 0.03536190 0.00066667 F 0.16871774 0.03536190 0.06952417 0.01000000 F 0.01702988 0.00666667 F Cartesian 447.8139999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7389,2.0998,12.3485;3.8534,5.2155,10.8294;4.354,8.3342,12.8435;3.2928,5.6863,9.264;5.4832,4.676,10.6466;4.331,1.4382,12.376;2.2229,2.3141,13.9781;3.7938,6.6793,12.0081;3.9155,9.6914,11.8254;6.1493,8.3617,13.1081;3.5237,8.4983,14.3795;2.7561,3.803,11.4798;1.6319,.8576,11.4397;.7115,.7842,11.7745;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 2 2 -4.15919444 0.06967307 0.00100000 F 0.01624549 0.00066667 F 0.06967307 0.01624549 0.07142982 0.01000000 F 0.01640503 0.00666667 F Cartesian 447.8139999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7386,2.1101,12.3525;3.8544,5.216,10.8225;4.3617,8.3358,12.8454;3.2999,5.6925,9.2541;5.4856,4.6714,10.6482;4.3356,1.4591,12.3861;2.2154,2.3291,13.9797;3.7875,6.6619,11.9941;3.9308,9.7078,11.8277;6.0778,8.3256,13.0937;3.5588,8.4916,14.4063;2.7478,3.803,11.4741;1.6429,.8558,11.4431;.7213,.7802,11.7739;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 3 3 -4.16121667 0.03713646 0.00100000 F 0.00851693 0.00066667 F 0.03713646 0.00851693 0.02514642 0.01000000 F 0.00634873 0.00666667 T Cartesian 447.8139999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7361,2.1076,12.3521;3.848,5.2164,10.8256;4.3599,8.3382,12.8464;3.2941,5.6932,9.2571;5.4802,4.6743,10.6513;4.3358,1.4635,12.3938;2.2045,2.3249,13.9772;3.7807,6.6626,11.9968;3.9357,9.7097,11.8273;6.103,8.3303,13.0886;3.5611,8.5024,14.4069;2.7418,3.8004,11.4743;1.6499,.8481,11.4382;.7274,.7682,11.7657;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 4 4 -4.16171612 0.00928381 0.00100000 F 0.00260545 0.00066667 F 0.00928381 0.00260545 0.02192493 0.01000000 F 0.00708659 0.00666667 F Cartesian 447.8139999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7339,2.1027,12.3488;3.8426,5.2172,10.8343;4.3633,8.3459,12.8457;3.2937,5.6946,9.2637;5.4765,4.6775,10.6655;4.3365,1.4655,12.3924;2.1984,2.3145,13.9737;3.771,6.6619,12.0002;3.9445,9.7154,11.823;6.1048,8.3287,13.0785;3.5745,8.5243,14.4087;2.7334,3.7962,11.4765;1.6535,.8399,11.4312;.7316,.7552,11.7591;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 5 5 -4.16180999 0.00401609 0.00100000 F 0.00119722 0.00066667 F 0.00401609 0.00119722 0.05051268 0.01000000 F 0.01639566 0.00666667 F Cartesian 447.8139999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7302,2.0875,12.3417;3.8325,5.2193,10.8597;4.3711,8.3659,12.84;3.2929,5.6932,9.2845;5.469,4.6837,10.7011;4.3364,1.4581,12.3771;2.1943,2.2779,13.9694;3.7537,6.6685,12.0138;3.959,9.7257,11.8043;6.1129,8.3336,13.0605;3.5968,8.5748,14.4049;2.72,3.7892,11.4894;1.6545,.8284,11.4117;.7349,.734,11.7432;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 6 6 -4.16188311 0.00272804 0.00100000 F 0.00079697 0.00066667 F 0.00272804 0.00079697 0.05295290 0.01000000 F 0.02037743 0.00666667 F Cartesian 447.8139999999998 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AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7187,2.0274,12.322;3.8089,5.2232,10.9651;4.3944,8.4372,12.8096;3.2979,5.6749,9.3737;5.4525,4.7006,10.8399;4.3291,1.4063,12.3133;2.1887,2.1228,13.9606;3.7075,6.7004,12.0757;3.9692,9.7535,11.7287;6.146,8.3825,12.9704;3.6796,8.7372,14.3849;2.692,3.7699,11.5624;1.6438,.8134,11.329;.7298,.6904,11.6661;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 8 8 -4.16175871 0.01139150 0.00100000 F 0.00355345 0.00066667 F 0.01139150 0.00355345 0.04387264 0.01000000 F 0.01303673 0.00666667 F Cartesian 447.8139999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7213,2.0365,12.3296;3.8215,5.2198,10.9483;4.3881,8.4226,12.8101;3.3027,5.672,9.3602;5.4632,4.6946,10.8168;4.3269,1.4042,12.3245;2.191,2.1437,13.9668;3.7242,6.6965,12.0677;3.9448,9.7464,11.7421;6.1378,8.389,12.9735;3.6667,8.6934,14.3902;2.7078,3.7775,11.5604;1.6396,.8285,11.339;.7227,.7151,11.6719;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 9 9 -4.16197289 0.00382658 0.00100000 F 0.00131511 0.00066667 F 0.00382658 0.00131511 0.04360495 0.01000000 F 0.01877714 0.00666667 F Cartesian 447.8139999999998 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AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6732,2.0139,12.3208;3.9522,5.1667,11.0377;4.3531,8.4637,12.7715;3.5347,5.6009,9.4154;5.5852,4.5996,11.0106;4.2482,1.3097,12.3437;2.0876,2.0746,13.9415;3.8278,6.6621,12.1319;3.4003,9.6955,11.9542;6.0565,8.7617,12.4551;4.0635,8.572,14.5031;2.763,3.7886,11.6388;1.5738,.9026,11.2424;.6391,.8279,11.5345;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 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 -8.275 -8.068 -7.965 -7.789 -7.643 -7.465 -7.452 -6.864 -6.849 -6.496 -3.837 -3.699 -3.259 -3.056 -2.821 -2.304 -2.188 -1.895 -1.546 -1.258 A A A A A A A A A A A A A A A A A A A A 0.00000000023145 0.00007641006205 0.00005381201152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 42 42 42 8 8 8 8 8 8 8 8 8 8 1 2.673233 2.013874 12.320840 3.952218 5.166703 11.037657 4.353097 8.463722 12.771513 3.534739 5.600921 9.415392 5.585221 4.599647 11.010644 4.248175 1.309742 12.343684 2.087576 2.074631 13.941536 3.827785 6.662053 12.131864 3.400252 9.695453 11.954194 6.056452 8.761715 12.455139 4.063494 8.572045 14.503130 2.763049 3.788632 11.638804 1.573758 0.902646 11.242369 0.639067 0.827906 11.534507 1 3 -3 2.673233 2.013874 12.320840 Rho 0.1240649E+06 3,-3 2 3 -3 3.952218 5.166703 11.037657 Rho 0.1240649E+06 3,-3 3 3 -3 4.353097 8.463722 12.771513 Rho 0.1240648E+06 3,-3 4 3 -3 3.534739 5.600921 9.415392 Rho 0.3194715E+03 3,-3 5 3 -3 5.585221 4.599647 11.010644 Rho 0.3194788E+03 3,-3 6 3 -3 4.248175 1.309742 12.343684 Rho 0.3194965E+03 3,-3 7 3 -3 2.087576 2.074631 13.941536 Rho 0.3194984E+03 3,-3 8 3 -3 3.827785 6.662053 12.131864 Rho 0.3188909E+03 3,-3 9 3 -3 3.400252 9.695453 11.954194 Rho 0.3193395E+03 3,-3 10 3 -3 6.056452 8.761715 12.455139 Rho 0.3193446E+03 3,-3 11 3 -3 4.063494 8.572045 14.503130 Rho 0.3193422E+03 3,-3 12 3 -3 2.763049 3.788632 11.638804 Rho 0.3189255E+03 3,-3 13 3 -3 1.573758 0.902646 11.242369 Rho 0.3188009E+03 3,-3 14 3 -3 0.639067 0.827906 11.534507 Rho 0.4559033E+00 3,-3 15 3 -1 2.735815 2.949841 11.961342 Rho 0.1427932E+00 |GRAD(Rho)| 0.3101317E-14 GRAD(Rho)x -0.2704668E-14 GRAD(Rho)y 0.1516446E-14 GRAD(Rho)z 0.5769988E-16 Laplacian 0.5947260E+00 (-1/4)Del**2(Rho)) -0.1486815E+00 Diamond 0.1129456E+01 Metallicity 0.4520036E+01 Ellipticity 0.1334378E-01 Gb(Abramov) 0.2111286E+00 Vb(Abramov) -0.2735758E+00 Hb(Abramov) -0.6244712E-01 Ex_ueg -0.5512242E-01 Ec_ueg -0.7983780E-02 Delta_ex -0.6303249E-01 Delta_ec 0.1514965E-01 Delta_et -0.1999872E+00 Pxc 0.6904300E+01 Qxc -0.4160656E+01 3,-1 16 3 -1 3.730446 5.399171 10.167686 Rho 0.2321242E+00 |GRAD(Rho)| 0.1660874E-14 GRAD(Rho)x 0.6084000E-15 GRAD(Rho)y -0.2933038E-15 GRAD(Rho)z 0.1517341E-14 Laplacian 0.8152863E+00 (-1/4)Del**2(Rho)) -0.2038216E+00 Diamond 0.2804608E+01 Metallicity 0.7410319E+01 Ellipticity 0.7822037E-02 Gb(Abramov) 0.3876115E+00 Vb(Abramov) -0.5714015E+00 Hb(Abramov) -0.1837900E+00 Ex_ueg -0.1053607E+00 Ec_ueg -0.1389638E-01 Delta_ex -0.9784299E-01 Delta_ec 0.1853244E-01 Delta_et -0.2578347E+00 Pxc 0.7581886E+01 Qxc -0.5279553E+01 3,-1 17 3 -1 4.827659 4.863440 11.021268 Rho 0.2329285E+00 |GRAD(Rho)| 0.1373726E-14 GRAD(Rho)x 0.1311668E-14 GRAD(Rho)y -0.3548052E-15 GRAD(Rho)z 0.2019039E-15 Laplacian 0.8229936E+00 (-1/4)Del**2(Rho)) -0.2057484E+00 Diamond 0.2846954E+01 Metallicity 0.7383366E+01 Ellipticity 0.6762172E-02 Gb(Abramov) 0.3903515E+00 Vb(Abramov) -0.5749547E+00 Hb(Abramov) -0.1846031E+00 Ex_ueg -0.1058478E+00 Ec_ueg -0.1395165E-01 Delta_ex -0.9887892E-01 Delta_ec 0.1872873E-01 Delta_et -0.2607771E+00 Pxc 0.7586759E+01 Qxc -0.5279531E+01 3,-1 18 3 -1 0.849142 0.847335 11.472189 Rho 0.3300298E+00 |GRAD(Rho)| 0.7935249E-14 GRAD(Rho)x -0.3658496E-14 GRAD(Rho)y -0.6446743E-14 GRAD(Rho)z -0.2832506E-14 Laplacian -0.1734754E+01 (-1/4)Del**2(Rho)) 0.4336885E+00 Diamond 0.6289871E+01 Metallicity -0.6260810E+01 Ellipticity 0.2117560E-02 Gb(Abramov) 0.1634145E+00 Vb(Abramov) -0.7605176E+00 Hb(Abramov) -0.5971030E+00 Ex_ueg -0.1684441E+00 Ec_ueg -0.2088539E-01 Delta_ex 0.1748612E+00 Delta_ec 0.6051617E-01 Delta_et -0.1454857E+01 Pxc 0.8065164E+01 Qxc 0.2889495E+01 3,-1 19 3 -1 3.896977 5.965082 11.609880 Rho 0.1605169E+00 |GRAD(Rho)| 0.1363531E-11 GRAD(Rho)x 0.4054238E-12 GRAD(Rho)y -0.1292829E-11 GRAD(Rho)z -0.1531022E-12 Laplacian 0.6650001E+00 (-1/4)Del**2(Rho)) -0.1662500E+00 Diamond 0.1440225E+01 Metallicity 0.4912764E+01 Ellipticity 0.4159235E-02 Gb(Abramov) 0.2469579E+00 Vb(Abramov) -0.3276657E+00 Hb(Abramov) -0.8070784E-01 Ex_ueg -0.6442869E-01 Ec_ueg -0.9120108E-02 Delta_ex -0.7242257E-01 Delta_ec 0.1623613E-01 Delta_et -0.2171992E+00 Pxc 0.7064465E+01 Qxc -0.4460581E+01 3,-1 20 3 -1 3.337455 4.430197 11.354807 Rho 0.1378386E+00 |GRAD(Rho)| 0.3907741E-15 GRAD(Rho)x 0.1336550E-15 GRAD(Rho)y 0.2772576E-15 GRAD(Rho)z -0.2407674E-15 Laplacian 0.5753972E+00 (-1/4)Del**2(Rho)) -0.1438493E+00 Diamond 0.1045425E+01 Metallicity 0.4404838E+01 Ellipticity 0.1688633E-01 Gb(Abramov) 0.2015050E+00 Vb(Abramov) -0.2591607E+00 Hb(Abramov) -0.5765571E-01 Ex_ueg -0.5258712E-01 Ec_ueg -0.7669612E-02 Delta_ex -0.6043903E-01 Delta_ec 0.1474593E-01 Delta_et -0.1935610E+00 Pxc 0.6856555E+01 Qxc -0.4098692E+01 3,-1 21 3 -1 2.071907 1.432701 11.771907 Rho 0.1505276E+00 |GRAD(Rho)| 0.1230668E-11 GRAD(Rho)x 0.7396460E-12 GRAD(Rho)y 0.7156424E-12 GRAD(Rho)z 0.6747772E-12 Laplacian 0.5690100E+00 (-1/4)Del**2(Rho)) -0.1422525E+00 Diamond 0.1170436E+01 Metallicity 0.5158459E+01 Ellipticity 0.1101343E+00 Gb(Abramov) 0.2171356E+00 Vb(Abramov) -0.2920187E+00 Hb(Abramov) -0.7488311E-01 Ex_ueg -0.5913888E-01 Ec_ueg -0.8477294E-02 Delta_ex -0.6128266E-01 Delta_ec 0.1464514E-01 Delta_et -0.1955624E+00 Pxc 0.6976150E+01 Qxc -0.4184504E+01 3,-1 22 3 -1 2.361269 2.045890 13.190298 Rho 0.2355035E+00 |GRAD(Rho)| 0.2088448E-10 GRAD(Rho)x -0.7039785E-11 GRAD(Rho)y 0.7254357E-12 GRAD(Rho)z 0.1964884E-10 Laplacian 0.8307668E+00 (-1/4)Del**2(Rho)) -0.2076917E+00 Diamond 0.2916837E+01 Metallicity 0.7449543E+01 Ellipticity 0.9903217E-02 Gb(Abramov) 0.3963292E+00 Vb(Abramov) -0.5849667E+00 Hb(Abramov) -0.1886375E+00 Ex_ueg -0.1074109E+00 Ec_ueg -0.1412884E-01 Delta_ex -0.1001239E+00 Delta_ec 0.1889150E-01 Delta_et -0.2633806E+00 Pxc 0.7602244E+01 Qxc -0.5299943E+01 3,-1 23 3 -1 5.263682 8.625171 12.603314 Rho 0.2160984E+00 |GRAD(Rho)| 0.2778177E-13 GRAD(Rho)x 0.1959484E-13 GRAD(Rho)y -0.1677010E-13 GRAD(Rho)z 0.1032631E-13 Laplacian 0.7762828E+00 (-1/4)Del**2(Rho)) -0.1940707E+00 Diamond 0.2432931E+01 Metallicity 0.6907896E+01 Ellipticity 0.1063018E-01 Gb(Abramov) 0.3528172E+00 Vb(Abramov) -0.5115637E+00 Hb(Abramov) -0.1587465E+00 Ex_ueg -0.9577537E-01 Ec_ueg -0.1280254E-01 Delta_ex -0.9135040E-01 Delta_ec 0.1781939E-01 Delta_et -0.2461450E+00 Pxc 0.7480969E+01 Qxc -0.5126460E+01 3,-1 24 3 -1 3.517305 1.636492 12.335277 Rho 0.2349458E+00 |GRAD(Rho)| 0.1630713E-12 GRAD(Rho)x 0.1052034E-12 GRAD(Rho)y 0.1132014E-12 GRAD(Rho)z -0.5205710E-13 Laplacian 0.8251375E+00 (-1/4)Del**2(Rho)) -0.2062844E+00 Diamond 0.2880223E+01 Metallicity 0.7470785E+01 Ellipticity 0.1204801E-01 Gb(Abramov) 0.3943740E+00 Vb(Abramov) -0.5824635E+00 Hb(Abramov) -0.1880896E+00 Ex_ueg -0.1070718E+00 Ec_ueg -0.1409043E-01 Delta_ex -0.9933717E-01 Delta_ec 0.1869235E-01 Delta_et -0.2602207E+00 Pxc 0.7598905E+01 Qxc -0.5314322E+01 3,-1 25 3 -1 4.084326 7.518699 12.429165 Rho 0.1144224E+00 |GRAD(Rho)| 0.4465537E-14 GRAD(Rho)x -0.2414942E-14 GRAD(Rho)y 0.3184885E-14 GRAD(Rho)z -0.1991378E-14 Laplacian 0.5039616E+00 (-1/4)Del**2(Rho)) -0.1259904E+00 Diamond 0.7375353E+00 Metallicity 0.3687518E+01 Ellipticity 0.1415939E-01 Gb(Abramov) 0.1614256E+00 Vb(Abramov) -0.1968608E+00 Hb(Abramov) -0.3543519E-01 Ex_ueg -0.4102669E-01 Ec_ueg -0.6206703E-02 Delta_ex -0.5069585E-01 Delta_ec 0.1364004E-01 Delta_et -0.1738382E+00 Pxc 0.6610062E+01 Qxc -0.3716693E+01 3,-1 26 3 -1 4.199037 8.524050 13.697322 Rho 0.2155900E+00 |GRAD(Rho)| 0.2769543E-13 GRAD(Rho)x 0.1200954E-13 GRAD(Rho)y -0.1615416E-13 GRAD(Rho)z 0.1902238E-13 Laplacian 0.7719019E+00 (-1/4)Del**2(Rho)) -0.1929755E+00 Diamond 0.2410760E+01 Metallicity 0.6919886E+01 Ellipticity 0.1099928E-01 Gb(Abramov) 0.3512117E+00 Vb(Abramov) -0.5094479E+00 Hb(Abramov) -0.1582362E+00 Ex_ueg -0.9547507E-01 Ec_ueg -0.1276807E-01 Delta_ex -0.9076995E-01 Delta_ec 0.1771306E-01 Delta_et -0.2445724E+00 Pxc 0.7477644E+01 Qxc -0.5124464E+01 3,-1 27 3 -1 3.844669 9.123953 12.335766 Rho 0.2157664E+00 |GRAD(Rho)| 0.1598642E-14 GRAD(Rho)x -0.1088458E-14 GRAD(Rho)y 0.8270294E-15 GRAD(Rho)z -0.8288184E-15 Laplacian 0.7734427E+00 (-1/4)Del**2(Rho)) -0.1933607E+00 Diamond 0.2418782E+01 Metallicity 0.6915520E+01 Ellipticity 0.1028987E-01 Gb(Abramov) 0.3517721E+00 Vb(Abramov) -0.5101834E+00 Hb(Abramov) -0.1584114E+00 Ex_ueg -0.9557924E-01 Ec_ueg -0.1278003E-01 Delta_ex -0.9097541E-01 Delta_ec 0.1775344E-01 Delta_et -0.2451776E+00 Pxc 0.7478799E+01 Qxc -0.5124381E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 24 22 15 21 16 17 19 20 25 27 23 26 18 1 1 1 1 2 2 2 2 3 3 3 3 13 6 7 12 13 4 5 8 12 8 9 10 11 14 1.725331 1.724337 1.903420 1.899151 1.730485 1.728866 1.857106 1.916919 1.982705 1.758717 1.757928 1.759006 0.982129 1.725403 1.724401 1.903749 1.900360 1.730545 1.728923 1.857405 1.917274 1.982873 1.758807 1.758023 1.759110 0.982347 21 21 23 23 21 21 23 23 23 21 21 21 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Mo Mo Mo O O O O O O O O O O H 2.2875 2.2945 2.0670 -0.7209 -0.7178 -0.7020 -0.7048 -0.9913 -0.8078 -0.8063 -0.8051 -0.9862 -0.7416 0.3349 1.9645 1.9389 1.9874 1.9831 1.9836 1.9855 1.9850 1.9408 1.9683 1.9690 1.9688 1.9434 1.8906 0.5702 6.1180 6.1347 6.1962 4.7038 4.7000 4.6818 4.6847 5.0258 4.8102 4.8078 4.8070 5.0168 4.8198 0.0949 3.6300 3.6319 3.7493 0.0339 0.0343 0.0347 0.0351 0.0247 0.0293 0.0295 0.0293 0.0260 0.0312 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 Mo Mo Mo O O O O O O O O O O H 3.105571 3.104751 3.046191 -0.991815 -0.990989 -0.975972 -0.972907 -1.261596 -1.092207 -1.089943 -1.088954 -1.240134 -0.682752 0.130753 2.275982 2.330833 2.284910 -0.746536 -0.754705 -0.719581 -0.722006 -1.000535 -0.874987 -0.875308 -0.867726 -0.953668 -0.794247 0.417574 -2.629823 2.418344 2.343122 -0.814941 -0.720331 0.485594 0.554089 -1.073111 -0.873409 -0.904360 -0.892257 0.317422 0.352431 0.437231 -26.06194897 -40.19694964 -60.68084933 77.31225917 328.60414998 -209.79164586 -360.08555138 76.41695186 -564.97227001 -405.02110184 -74.0776 107.6368 -62.6515 -81.2212 -2.9296 -113.2430 Feb09-2023 18:37:43 Nodes: 1 Procs: 1 Feb09-2023 18:37:43 Nodes: 1 Procs: 1 0 Feb09-2023 18:37:43 Nodes: 1 Procs: 1 Feb09-2023 18:37:44 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb09-2023 18:37:45 Nodes: 1 Procs: 1 Feb09-2023 18:37:45 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb09-2023 18:37:46 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -4.14865875 -4.15919444 -4.16121667 -4.16171612 -4.16180999 -4.16188311 -4.16191588 -4.16175871 -4.16197289 -4.16201116 -4.16198349 -4.16193321 -4.16189619 -4.16184238 -4.16188670 -4.16190811 -4.16194716 -4.16195390 -4.16192672 -4.16188399 -4.16175577 -4.16157342 -4.16164114 -4.16166865 -4.16168510 -4.16164158 -4.16155350 -4.16141769 -4.16130392 -4.16121004 -4.16130298 -4.16134286 -4.16127054 -4.16115320 -4.16112326 -4.16104196 -4.16118233 -4.16133331 -4.16135246 -4.16130734 -4.16117345 -4.16114283 -4.16113905 -4.16127623 -4.16146679 -4.16163099 -4.16175906 -4.16158784 -4.16156313 -4.16149398 -4.16146939 -4.16150389 -4.16173366 -4.16187199 -4.16171919 -4.16169369 -4.16161322 -4.16162986 -4.16157534 -4.16159095 -4.16158720 -4.16158151 -4.16155914 -4.16156117 -4.16163930 -4.16157955 -4.16163703 -4.16158494 -4.16161381 -4.16161272 -4.16156966 -4.16157135 -4.16165586 -4.16161117 -4.16159428 -4.16165191 -4.16159736 -4.16160486 GEOMETRY CONVERGED