ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 05:04:39 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 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 Mar08-2024 05:04:39 Nodes: 1 Procs: 1 Mar08-2024 05:04:40 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 05:04:40 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.02 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 Mar08-2024 05:04:39 Nodes: 1 Procs: 1 Mar08-2024 05:04:40 Nodes: 1 Procs: 1 0 Mar08-2024 05:04:40 Nodes: 1 Procs: 1 Mar08-2024 05:04:41 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 05:04:41 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.04 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 Mar08-2024 05:04:39 Nodes: 1 Procs: 1 Mar08-2024 05:04:40 Nodes: 1 Procs: 1 0 Mar08-2024 05:04:40 Nodes: 1 Procs: 1 Mar08-2024 05:04:41 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 05:04:41 Nodes: 1 Procs: 1 Mar08-2024 05:04:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 05:04:42 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.35 0.02 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar08-2024 05:04:39 Nodes: 1 Procs: 1 Mar08-2024 05:04:40 Nodes: 1 Procs: 1 0 Mar08-2024 05:04:40 Nodes: 1 Procs: 1 Mar08-2024 05:04:41 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 05:04:41 Nodes: 1 Procs: 1 Mar08-2024 05:04:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 05:04:42 Nodes: 1 Procs: 1 Mar08-2024 05:04:43 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 05:04:45 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 391.7758 AuxInfo=1/1/N:9;3;6;2;4;5;7;8;1/rA:11nWO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.107,3.0608,-.5598;-2.1569,4.3663,-.1481;-1.8299,2.2206,-2.1002;.6584,3.7131,-.8706;2.2878,5.6524,-2.3959;3.5632,4.5685,-.0125;1.2677,6.4736,.0734;-1.0644,1.9635,.769;1.9269,5.1358,-.7888;3.6586,4.7389,.9506;-1.7071,1.2466,-2.1462;/R:/0/N:9,6,5,7,3,2,8,4,1/E:(3,4)(6,7)/CRV:3.1,4.1,6.1,7.1 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.W ADF 2019 Mar08-2024 05:04:43 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar08-2024 05:04:42 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar08-2024 05:04:41 1 1 Molybdenum TZP 3d t21.H ADF 2019 Mar08-2024 05:04:40 1 1 Hydrogen TZP 1 1 -2.97832748 0.02350098 0.00100000 F 0.00685743 0.00066667 F 0.02350098 0.00685743 0.01853911 0.01000000 F 0.00494272 0.00666667 T Cartesian 391.7758 AuxInfo=1/1/N:9;3;6;2;4;5;7;8;1/rA:11nWO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.097,3.0577,-.5673;-2.1537,4.3652,-.1467;-1.8341,2.2206,-2.097;.661,3.7118,-.8743;2.2941,5.6548,-2.3939;3.5628,4.5718,-.0085;1.2656,6.4741,.0684;-1.0583,1.9588,.7704;1.9293,5.1382,-.7896;3.6532,4.741,.9551;-1.7256,1.2462,-2.1458;/R:/0/N:9,6,5,7,3,2,8,4,1/E:(3,4)(6,7)/CRV:3.1,4.1,6.1,7.1 2 2 -2.97859619 0.00809073 0.00100000 F 0.00218634 0.00066667 F 0.00809073 0.00218634 0.01166241 0.01000000 F 0.00578507 0.00666667 T Cartesian 391.7758 AuxInfo=1/1/N:9;3;6;2;4;5;7;8;1/rA:11nWO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0912,3.0553,-.568;-2.1478,4.3607,-.1387;-1.8395,2.2247,-2.0915;.6593,3.7119,-.8751;2.3021,5.6493,-2.3962;3.5589,4.5728,-.0016;1.2649,6.4798,.0573;-1.0469,1.9511,.7657;1.9307,5.14,-.7918;3.644,4.7442,.9621;-1.7373,1.2503,-2.1512;/R:/0/N:9,6,5,7,3,2,8,4,1/E:(3,4)(6,7)/CRV:3.1,4.1,6.1,7.1 3 3 -2.97869854 0.00229742 0.00100000 F 0.00069819 0.00066667 F 0.00229742 0.00069819 0.01937173 0.01000000 F 0.00952345 0.00666667 F Cartesian 391.7758 AuxInfo=1/1/N:9;3;6;2;4;5;7;8;1/rA:11nWO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0873,3.051,-.5647;-2.1392,4.3548,-.1198;-1.8488,2.2331,-2.0871;.6585,3.7101,-.8763;2.3166,5.6379,-2.4014;3.5541,4.5768,.01;1.2625,6.4856,.0379;-1.032,1.9368,.7599;1.9327,5.1388,-.7967;3.6317,4.7556,.9731;-1.7516,1.2596,-2.164;/R:/0/N:9,6,5,7,3,2,8,4,1/E:(3,4)(6,7)/CRV:3.1,4.1,6.1,7.1 4 4 -2.97879303 0.00111630 0.00100000 F 0.00037102 0.00066667 T 0.00111630 0.00037102 0.01887392 0.01000000 F 0.00875831 0.00666667 F Cartesian 391.7758 AuxInfo=1/1/N:9;3;6;2;4;5;7;8;1/rA:11nWO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0845,3.0472,-.5611;-2.132,4.3491,-.101;-1.8565,2.2419,-2.0842;.6583,3.7081,-.8771;2.3292,5.6256,-2.4064;3.5499,4.581,.0204;1.2601,6.4905,.0197;-1.02,1.9234,.7548;1.9343,5.1371,-.8011;3.6211,4.7667,.9827;-1.7626,1.2696,-2.1759;/R:/0/N:9,6,5,7,3,2,8,4,1/E:(3,4)(6,7)/CRV:3.1,4.1,6.1,7.1 5 5 -2.97884080 0.00252548 0.00100000 F 0.00069265 0.00066667 F 0.00252548 0.00069265 0.00498697 0.01000000 T 0.00159655 0.00666667 T Cartesian 391.7758 AuxInfo=1/1/N:9;3;6;2;4;5;7;8;1/rA:11nWO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0863,3.0477,-.56;-2.1349,4.3488,-.1005;-1.8545,2.2419,-2.0856;.6577,3.7089,-.8761;2.3275,5.624,-2.4063;3.55,4.5798,.0187;1.2615,6.4912,.021;-1.0227,1.9246,.7565;1.9333,5.1371,-.8003;3.6234,4.7663,.9808;-1.7576,1.2698,-2.1771;/R:/0/N:9,6,5,7,3,2,8,4,1/E:(3,4)(6,7)/CRV:3.1,4.1,6.1,7.1 6 6 -2.97884340 0.00099197 0.00100000 T 0.00030215 0.00066667 T 0.00099197 0.00030215 0.01103653 0.01000000 F 0.00449612 0.00666667 T Cartesian 391.7758 AuxInfo=1/1/N:9;3;6;2;4;5;7;8;1/rA:11nWO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0878,3.0464,-.556;-2.1372,4.3444,-.0895;-1.8544,2.2474,-2.086;.6559,3.7099,-.8742;2.331,5.6134,-2.4089;3.5474,4.5792,.0215;1.2633,6.4963,.0127;-1.0209,1.9187,.7564;1.9321,5.1361,-.8011;3.6218,4.7719,.9822;-1.754,1.2765,-2.1861;/R:/0/N:9,6,5,7,3,2,8,4,1/E:(3,4)(6,7)/CRV:3.1,4.1,6.1,7.1 7 7 CONVERGED -2.97887712 0.00023988 0.00100000 T 0.00010096 0.00066667 T 0.00023988 0.00010096 0.00390675 0.01000000 T 0.00160927 0.00666667 T NOSYM 0 W O O O O O O O Mo H H 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 1.00782500 1.00782500 1.000000 298.150000 971.7689 5807.3488 5848.5590 1 NOSYM 298.15 43.819 31.868 28.293 103.980 0.889 0.889 29.862 31.640 2.981 2.981 28.979 34.941 562.18 77.02 672.49 1.088232 -69.137 -56.125 -43.657 116.190 125.862 141.880 175.356 198.884 209.111 226.183 233.503 251.358 263.420 315.215 318.674 370.015 655.356 668.281 737.628 740.598 795.557 913.669 924.830 959.962 974.930 3609.096 3628.811 W O O O O O O O Mo H H -0.004 -0.006 0.012 0.004 0.022 -0.045 0.190 0.175 -0.180 0.096 -0.100 0.378 -0.251 -0.136 -0.091 0.151 0.160 -0.161 0.048 0.042 -0.031 -0.271 -0.119 -0.071 0.008 -0.003 0.015 0.380 0.427 -0.233 0.102 0.171 -0.231 -0.029 -0.002 -0.005 -0.212 -0.067 -0.238 0.179 -0.282 0.035 -0.081 0.137 0.045 -0.128 0.139 0.009 0.085 -0.194 -0.236 0.244 0.007 0.222 -0.003 0.152 0.127 0.033 0.027 0.017 0.270 -0.213 -0.247 0.457 -0.261 0.101 0.045 0.023 -0.017 0.242 0.248 -0.200 -0.058 -0.088 0.094 0.154 -0.262 -0.098 -0.190 0.191 0.059 0.076 0.118 -0.119 -0.243 -0.267 0.202 -0.136 0.202 0.143 -0.056 -0.064 0.016 0.043 -0.060 -0.080 -0.437 -0.152 0.349 -0.031 -0.005 -0.050 -0.047 -0.054 0.039 -0.353 -0.143 0.173 -0.013 0.032 0.031 -0.071 -0.101 0.008 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0.000 0.000 -0.000 0.002 0.004 0.020 0.091 -0.987 -0.115 -69.137249 -56.125385 -43.657492 116.190469 125.861942 141.880409 175.355997 198.884469 209.110510 226.182890 233.502585 251.358222 263.420234 315.215181 318.674457 370.015252 655.356429 668.280674 737.628235 740.597599 795.556914 913.668985 924.830195 959.961790 974.929688 3609.095587 3628.810963 514.429179 547.267776 668.515642 422.548163 335.223687 2691.404815 1735.716490 1895.285168 1098.167912 1183.312409 36.414539 296.609429 493.122447 35.828505 193.959928 248.878485 5317.024804 1221.069334 544.221013 109.202933 7547.249494 1721.644200 1783.884217 452.677942 319.376609 419.836179 431.102624 -8.914885 -7.699052 -7.315574 12.306223 10.575653 95.714895 76.291733 94.482963 57.560251 67.086825 2.131300 18.687711 32.559818 2.830831 15.493065 23.082617 873.422390 204.539550 100.621528 20.271910 1505.005307 394.285092 413.529726 108.923440 78.046687 379.801185 392.123691 -69.137 -56.125 -43.657 36.792 9.471 37.278 -0.074 -0.087 0.031 -0.062 0.020 0.080 -0.008 -0.002 -0.020 9.252 7.685 7.653 0.00082649 0.00006780 0.00147457 16.134070 19.973047 28.039338 1.000000 298.150000 971.7689 5807.3488 5848.5590 1 NOSYM 298.15 43.819 31.868 39.116 114.803 0.889 0.889 31.050 32.828 2.981 2.981 32.943 38.905 391.7758 AuxInfo=1/1/N:9;3;6;2;4;5;7;8;1/rA:11nWO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0878,3.0464,-.556;-2.1372,4.3444,-.0895;-1.8544,2.2474,-2.086;.6559,3.7099,-.8742;2.331,5.6134,-2.4089;3.5474,4.5792,.0215;1.2633,6.4963,.0127;-1.0209,1.9187,.7564;1.9321,5.1361,-.8011;3.6218,4.7719,.9822;-1.754,1.2765,-2.1861;/R:/0/N:9,6,5,7,3,2,8,4,1/E:(3,4)(6,7)/CRV:3.1,4.1,6.1,7.1 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 -9.371 -9.217 -8.814 -8.632 -8.481 -8.421 -8.170 -8.064 -7.759 -7.511 -3.755 -3.712 -2.821 -2.466 -2.447 -1.639 -1.206 -1.118 -0.859 -0.366 A A A A A A A A A A A A A A A A A A A A 0.00000000013542 0.00007208853991 0.00007186445951 1 2 3 4 5 6 7 8 9 10 11 74 8 8 8 8 8 8 8 42 1 1 -1.087788 3.046400 -0.556042 -2.137221 4.344398 -0.089450 -1.854375 2.247360 -2.086009 0.655862 3.709900 -0.874200 2.331000 5.613408 -2.408943 3.547422 4.579189 0.021488 1.263321 6.496336 0.012666 -1.020867 1.918653 0.756407 1.932134 5.136076 -0.801141 3.621786 4.771883 0.982230 -1.753975 1.276495 -2.186105 1 3 -3 -1.087788 3.046400 -0.556042 Rho 0.4361416E+07 3,-3 2 3 -3 -2.137221 4.344398 -0.089450 Rho 0.3193662E+03 3,-3 3 3 -3 -1.854375 2.247360 -2.086009 Rho 0.3187123E+03 3,-3 4 3 -3 0.655862 3.709900 -0.874200 Rho 0.3188326E+03 3,-3 5 3 -3 2.331000 5.613408 -2.408943 Rho 0.3195044E+03 3,-3 6 3 -3 3.547422 4.579189 0.021488 Rho 0.3188086E+03 3,-3 7 3 -3 1.263321 6.496336 0.012666 Rho 0.3195170E+03 3,-3 8 3 -3 -1.020867 1.918653 0.756407 Rho 0.3193707E+03 3,-3 9 3 -3 1.932134 5.136076 -0.801141 Rho 0.1240649E+06 3,-3 10 3 -3 3.621786 4.771883 0.982230 Rho 0.4548760E+00 3,-3 11 3 -3 -1.753975 1.276495 -2.186105 Rho 0.4529291E+00 3,-3 12 3 -1 -1.657456 3.749321 -0.300720 Rho 0.2467728E+00 |GRAD(Rho)| 0.1309250E-10 GRAD(Rho)x -0.7928333E-11 GRAD(Rho)y 0.9799219E-11 GRAD(Rho)z 0.3539825E-11 Laplacian 0.8819725E+00 (-1/4)Del**2(Rho)) -0.2204931E+00 Diamond 0.3236762E+01 Metallicity 0.7585548E+01 Ellipticity 0.1512458E-01 Gb(Abramov) 0.4257556E+00 Vb(Abramov) -0.6310181E+00 Hb(Abramov) -0.2052625E+00 Ex_ueg -0.1143181E+00 Ec_ueg -0.1490855E-01 Delta_ex -0.1073963E+00 Delta_ec 0.1942499E-01 Delta_et -0.2697662E+00 Pxc 0.7667950E+01 Qxc -0.5528769E+01 3,-1 13 3 -1 2.145015 5.393995 -1.662623 Rho 0.2359718E+00 |GRAD(Rho)| 0.3021936E-15 GRAD(Rho)x -0.1685663E-15 GRAD(Rho)y 0.1672382E-15 GRAD(Rho)z 0.1869165E-15 Laplacian 0.8226859E+00 (-1/4)Del**2(Rho)) -0.2056715E+00 Diamond 0.2887464E+01 Metallicity 0.7547667E+01 Ellipticity 0.1272067E-01 Gb(Abramov) 0.3958376E+00 Vb(Abramov) -0.5860037E+00 Hb(Abramov) -0.1901661E+00 Ex_ueg -0.1076958E+00 Ec_ueg -0.1416110E-01 Delta_ex -0.9915804E-01 Delta_ec 0.1862002E-01 Delta_et -0.2592960E+00 Pxc 0.7605041E+01 Qxc -0.5325347E+01 3,-1 14 3 -1 2.774175 4.855549 -0.342335 Rho 0.1515552E+00 |GRAD(Rho)| 0.9574318E-15 GRAD(Rho)x -0.7441422E-15 GRAD(Rho)y 0.2216787E-15 GRAD(Rho)z -0.5601666E-15 Laplacian 0.5727165E+00 (-1/4)Del**2(Rho)) -0.1431791E+00 Diamond 0.1188448E+01 Metallicity 0.5183519E+01 Ellipticity 0.1125139E+00 Gb(Abramov) 0.2191480E+00 Vb(Abramov) -0.2951169E+00 Hb(Abramov) -0.7596890E-01 Ex_ueg -0.5967778E-01 Ec_ueg -0.8543141E-02 Delta_ex -0.6179197E-01 Delta_ec 0.1472846E-01 Delta_et -0.1968938E+00 Pxc 0.6985462E+01 Qxc -0.4195414E+01 3,-1 15 3 -1 -0.160949 3.410876 -0.720523 Rho 0.1551604E+00 |GRAD(Rho)| 0.5380166E-16 GRAD(Rho)x 0.1463673E-17 GRAD(Rho)y 0.5006304E-16 GRAD(Rho)z 0.1965116E-16 Laplacian 0.6589609E+00 (-1/4)Del**2(Rho)) -0.1647402E+00 Diamond 0.1397282E+01 Metallicity 0.4685128E+01 Ellipticity 0.1357202E-01 Gb(Abramov) 0.2384650E+00 Vb(Abramov) -0.3121897E+00 Hb(Abramov) -0.7372476E-01 Ex_ueg -0.6157807E-01 Ec_ueg -0.8774665E-02 Delta_ex -0.7142056E-01 Delta_ec 0.1668983E-01 Delta_et -0.2234692E+00 Pxc 0.7017712E+01 Qxc -0.4279287E+01 3,-1 16 3 -1 -1.774243 1.492337 -2.160566 Rho 0.3297853E+00 |GRAD(Rho)| 0.4753778E-15 GRAD(Rho)x -0.1970672E-15 GRAD(Rho)y 0.3997047E-15 GRAD(Rho)z 0.1654833E-15 Laplacian -0.1760235E+01 (-1/4)Del**2(Rho)) 0.4400587E+00 Diamond 0.6342177E+01 Metallicity -0.6162562E+01 Ellipticity 0.2379980E-02 Gb(Abramov) 0.1586091E+00 Vb(Abramov) -0.7572769E+00 Hb(Abramov) -0.5986678E+00 Ex_ueg -0.1682778E+00 Ec_ueg -0.2086728E-01 Delta_ex 0.1774980E+00 Delta_ec 0.6119087E-01 Delta_et -0.1471429E+01 Pxc 0.8064194E+01 Qxc 0.2900728E+01 3,-1 17 3 -1 1.573497 5.866555 -0.366649 Rho 0.2377918E+00 |GRAD(Rho)| 0.1607398E-14 GRAD(Rho)x 0.7876729E-15 GRAD(Rho)y -0.1080191E-14 GRAD(Rho)z -0.8924610E-15 Laplacian 0.8410352E+00 (-1/4)Del**2(Rho)) -0.2102588E+00 Diamond 0.2994266E+01 Metallicity 0.7478143E+01 Ellipticity 0.9007842E-02 Gb(Abramov) 0.4022301E+00 Vb(Abramov) -0.5942015E+00 Hb(Abramov) -0.1919713E+00 Ex_ueg -0.1088047E+00 Ec_ueg -0.1428660E-01 Delta_ex -0.1016531E+00 Delta_ec 0.1913685E-01 Delta_et -0.2672041E+00 Pxc 0.7615855E+01 Qxc -0.5311903E+01 3,-1 18 3 -1 3.601232 4.730512 0.767325 Rho 0.3293197E+00 |GRAD(Rho)| 0.6597916E-15 GRAD(Rho)x -0.4577643E-15 GRAD(Rho)y 0.4751476E-15 GRAD(Rho)z 0.3394908E-17 Laplacian -0.1734252E+01 (-1/4)Del**2(Rho)) 0.4335629E+00 Diamond 0.6279051E+01 Metallicity -0.6240182E+01 Ellipticity 0.2382484E-02 Gb(Abramov) 0.1618766E+00 Vb(Abramov) -0.7573162E+00 Hb(Abramov) -0.5954395E+00 Ex_ueg -0.1679611E+00 Ec_ueg -0.2083279E-01 Delta_ex 0.1746379E+00 Delta_ec 0.6054338E-01 Delta_et -0.1454061E+01 Pxc 0.8062342E+01 Qxc 0.2884508E+01 3,-1 19 3 -1 -1.487659 2.594612 -1.360145 Rho 0.1635923E+00 |GRAD(Rho)| 0.2221212E-14 GRAD(Rho)x 0.9410333E-15 GRAD(Rho)y 0.9535423E-15 GRAD(Rho)z 0.1771722E-14 Laplacian 0.6308973E+00 (-1/4)Del**2(Rho)) -0.1577243E+00 Diamond 0.1443951E+01 Metallicity 0.5344731E+01 Ellipticity 0.1056795E+00 Gb(Abramov) 0.2456486E+00 Vb(Abramov) -0.3335728E+00 Hb(Abramov) -0.8792425E-01 Ex_ueg -0.6607982E-01 Ec_ueg -0.9319219E-02 Delta_ex -0.6944341E-01 Delta_ec 0.1605867E-01 Delta_et -0.2172613E+00 Pxc 0.7090703E+01 Qxc -0.4324356E+01 3,-1 20 3 -1 1.249642 4.392595 -0.834907 Rho 0.1370616E+00 |GRAD(Rho)| 0.7367486E-15 GRAD(Rho)x 0.5147114E-15 GRAD(Rho)y 0.5257703E-15 GRAD(Rho)z 0.3789710E-16 Laplacian 0.5871994E+00 (-1/4)Del**2(Rho)) -0.1467999E+00 Diamond 0.1065271E+01 Metallicity 0.4275829E+01 Ellipticity 0.1520990E-01 Gb(Abramov) 0.2024818E+00 Vb(Abramov) -0.2581637E+00 Hb(Abramov) -0.5568190E-01 Ex_ueg -0.5219224E-01 Ec_ueg -0.7620485E-02 Delta_ex -0.6165706E-01 Delta_ec 0.1518194E-01 Delta_et -0.1993442E+00 Pxc 0.6848940E+01 Qxc -0.4061212E+01 3,-1 21 3 -1 -1.052726 2.436196 0.157445 Rho 0.2476309E+00 |GRAD(Rho)| 0.4058269E-12 GRAD(Rho)x -0.1250138E-13 GRAD(Rho)y 0.2570963E-12 GRAD(Rho)z -0.3137526E-12 Laplacian 0.8888416E+00 (-1/4)Del**2(Rho)) -0.2222104E+00 Diamond 0.3285198E+01 Metallicity 0.7570598E+01 Ellipticity 0.1337137E-01 Gb(Abramov) 0.4285179E+00 Vb(Abramov) -0.6348254E+00 Hb(Abramov) -0.2063075E+00 Ex_ueg -0.1148484E+00 Ec_ueg -0.1496821E-01 Delta_ex -0.1083800E+00 Delta_ec 0.1964311E-01 Delta_et -0.2732207E+00 Pxc 0.7672820E+01 Qxc -0.5517455E+01 3,-1 1 2 3 4 5 6 7 8 9 10 12 19 15 21 16 20 13 14 18 17 1 1 1 1 3 4 5 6 6 7 2 3 4 8 11 9 9 9 10 9 1.733151 1.888629 1.892558 1.731708 0.981162 1.915251 1.723938 1.896312 0.982693 1.720436 1.733220 1.889861 1.892766 1.731770 0.981389 1.915518 1.724020 1.897552 0.982923 1.720503 21 23 23 21 17 23 21 23 17 21 1 2 3 4 5 6 7 8 9 10 11 W O O O O O O O Mo H H 2.4506 -0.7706 -0.7615 -0.9970 -0.6931 -0.7349 -0.6942 -0.7713 2.2906 0.3370 0.3444 2.0889 1.9727 1.8878 1.9367 1.9862 1.8911 1.9867 1.9727 1.9747 0.5690 0.5620 6.1133 4.7605 4.8407 5.0328 4.6721 4.8123 4.6716 4.7607 6.1098 0.0939 0.0936 3.3217 0.0374 0.0331 0.0274 0.0349 0.0315 0.0358 0.0379 3.6249 0.0000 0.0000 14.0256 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 W O O O O O O O Mo H H 2.446463 -0.799232 -0.538650 -1.094331 -0.965689 -0.676402 -0.963802 -0.795583 3.111441 0.133921 0.141865 1.949031 -0.668663 -0.702733 -0.828119 -0.703689 -0.785968 -0.714170 -0.673560 2.279161 0.415030 0.433679 1.779655 -0.630370 -0.664712 -0.514704 -0.444683 -0.580086 -0.450892 -0.629750 1.265921 0.440136 0.429485 2.74759250 -4.13117242 -0.19543621 4.96528402 11.63902783 15.70706296 15.46038619 -24.13462539 14.69876116 12.49559756 -59.7200 73.4354 -33.3019 -60.3216 -1.1513 -81.0594 Mar08-2024 05:04:39 Nodes: 1 Procs: 1 Mar08-2024 05:04:40 Nodes: 1 Procs: 1 0 Mar08-2024 05:04:40 Nodes: 1 Procs: 1 Mar08-2024 05:04:41 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 05:04:41 Nodes: 1 Procs: 1 Mar08-2024 05:04:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 05:04:42 Nodes: 1 Procs: 1 Mar08-2024 05:04:43 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 05:04:45 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -2.97832748 -2.97859619 -2.97869854 -2.97879303 -2.97884080 -2.97884340 -2.97887712 GEOMETRY CONVERGED