ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 20:44:59 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.39 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 20:44:59 Nodes: 1 Procs: 1 Mar08-2024 20:45:00 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 20:45:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 0.80 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 20:44:59 Nodes: 1 Procs: 1 Mar08-2024 20:45:00 Nodes: 1 Procs: 1 0 Mar08-2024 20:45:00 Nodes: 1 Procs: 1 Mar08-2024 20:45:01 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 20:45:01 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.03 0.50 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 20:44:59 Nodes: 1 Procs: 1 Mar08-2024 20:45:00 Nodes: 1 Procs: 1 0 Mar08-2024 20:45:00 Nodes: 1 Procs: 1 Mar08-2024 20:45:01 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 20:45:01 Nodes: 1 Procs: 1 Mar08-2024 20:45:02 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 20:45:02 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) 1.32 0.05 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 20:44:59 Nodes: 1 Procs: 1 Mar08-2024 20:45:00 Nodes: 1 Procs: 1 0 Mar08-2024 20:45:00 Nodes: 1 Procs: 1 Mar08-2024 20:45:01 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 20:45:01 Nodes: 1 Procs: 1 Mar08-2024 20:45:02 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 20:45:02 Nodes: 1 Procs: 1 Mar08-2024 20:45:03 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 20:45:05 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 551.7133999999999 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166.613347 88.243802 418.938566 520.790847 902.409963 1702.322242 426.802995 234.139275 93.104411 1694.962115 71.551443 548.589886 381.472843 363.148281 488.995986 2738.708481 1064.087948 895.331011 3320.971656 2838.998732 4084.811833 4910.478084 4932.664910 770.320251 476.942259 771.709648 2309.647014 3315.863145 1105.334305 1399.301529 405.881861 758.109687 2741.868012 175.896182 0.000000 4.284759 0.405933 2.167616 7.848992 1.849618 28.083188 7.915818 7.465561 4.410504 20.976779 26.699434 47.923569 95.278181 27.437217 15.656203 6.891167 129.167068 5.582655 43.141622 30.980495 30.124327 42.422395 325.857699 132.819301 114.626152 484.174748 423.972220 649.335459 832.320356 851.215701 149.920958 98.698504 167.805936 502.482535 723.947616 248.725663 319.203291 94.491755 212.104072 2042.987479 161.773623 1.000000 298.150000 4316.7361 7566.7533 10473.3065 1 NOSYM 298.15 44.841 34.191 57.622 136.654 0.889 0.889 43.230 45.008 2.981 2.981 52.810 58.772 551.7133999999999 AuxInfo=1/1/N:3;1;11;13;4;5;6;7;8;9;10;12;14;2/rA:16nMoWMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7254,3.5666,7.2135;7.0921,3.8705,9.5924;4.8033,1.6104,9.646;2.9289,3.0087,5.7613;8.7643,3.4488,9.2694;6.5309,2.1891,10.3977;3.7992,1.5935,11.076;7.0623,4.9376,10.9806;2.6836,4.771,7.925;5.3115,3.4048,8.7176;6.9716,5.2216,8.1065;3.4689,1.9215,8.2436;5.1487,4.5055,6.3069;5.2428,-.0307,9.2242;5.8738,4.792,6.9508;7.857,5.4816,7.7849;/R:/0/N:1,3,13,4,9,7,14,11,5,8,12,6,10,2/E:(4,5)(6,7)(9,10)/CRV:4.1,5.1,6.1,7.1,9.1,10.1,13.3 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 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 -7.410 -7.090 -6.982 -6.895 -6.821 -6.770 -6.699 -6.649 -6.640 -6.563 -2.986 -2.704 -2.521 -2.291 -2.080 -1.839 -1.485 -1.299 -0.680 -0.644 A A A A A A A A A A A A A A A A A A A A 0.00000000022075 0.00012853753856 0.00008094662562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 42 42 74 8 8 8 8 8 8 8 8 8 8 8 1 1 3.725447 3.566628 7.213457 4.803257 1.610428 9.645985 7.092080 3.870466 9.592354 2.928890 3.008677 5.761330 8.764316 3.448783 9.269427 6.530888 2.189067 10.397742 3.799165 1.593536 11.075953 7.062305 4.937619 10.980627 2.683605 4.770979 7.924979 5.311466 3.404827 8.717587 6.971579 5.221585 8.106525 3.468933 1.921499 8.243643 5.148708 4.505500 6.306926 5.242849 -0.030674 9.224229 5.873780 4.792036 6.950818 7.857029 5.481642 7.784912 1 3 -3 3.725447 3.566628 7.213457 Rho 0.1240651E+06 3,-3 2 3 -3 4.803257 1.610428 9.645985 Rho 0.1240649E+06 3,-3 3 3 -3 7.092080 3.870466 9.592354 Rho 0.4361416E+07 3,-3 4 3 -3 2.928890 3.008677 5.761330 Rho 0.3193933E+03 3,-3 5 3 -3 8.764316 3.448783 9.269427 Rho 0.3192755E+03 3,-3 6 3 -3 6.530888 2.189067 10.397742 Rho 0.3190109E+03 3,-3 7 3 -3 3.799165 1.593536 11.075953 Rho 0.3193832E+03 3,-3 8 3 -3 7.062305 4.937619 10.980627 Rho 0.3192720E+03 3,-3 9 3 -3 2.683605 4.770979 7.924979 Rho 0.3193858E+03 3,-3 10 3 -3 5.311466 3.404827 8.717587 Rho 0.3188590E+03 3,-3 11 3 -3 6.971579 5.221585 8.106525 Rho 0.3186690E+03 3,-3 12 3 -3 3.468933 1.921499 8.243643 Rho 0.3190498E+03 3,-3 13 3 -3 5.148708 4.505500 6.306926 Rho 0.3187947E+03 3,-3 14 3 -3 5.242849 -0.030674 9.224229 Rho 0.3193804E+03 3,-3 15 3 -3 5.873780 4.792036 6.950818 Rho 0.4279293E+00 3,-3 16 3 -3 7.857029 5.481642 7.784912 Rho 0.4706207E+00 3,-3 17 3 -1 5.711209 4.727335 6.809802 Rho 0.3051550E+00 |GRAD(Rho)| 0.1181565E-14 GRAD(Rho)x 0.8643334E-15 GRAD(Rho)y -0.7503658E-15 GRAD(Rho)z 0.2932136E-15 Laplacian -0.1525349E+01 (-1/4)Del**2(Rho)) 0.3813371E+00 Diamond 0.5197418E+01 Metallicity -0.6248536E+01 Ellipticity 0.5536060E-02 Gb(Abramov) 0.1429084E+00 Vb(Abramov) -0.6671539E+00 Hb(Abramov) -0.5242455E+00 Ex_ueg -0.1517327E+00 Ec_ueg -0.1905949E-01 Delta_ex 0.1484600E+00 Delta_ec 0.5434396E-01 Delta_et -0.1261089E+01 Pxc 0.7961005E+01 Qxc 0.2731859E+01 3,-1 18 3 +1 4.349607 2.787831 8.339753 Rho 0.3931197E-01 |GRAD(Rho)| 0.1493491E-15 GRAD(Rho)x 0.1831031E-16 GRAD(Rho)y 0.1428303E-15 GRAD(Rho)z -0.3961558E-16 Laplacian 0.1636964E+00 (-1/4)Del**2(Rho)) -0.4092411E-01 Diamond 0.3472650E-01 Metallicity 0.1913295E+01 Ellipticity -0.3102455E+01 Gb(Abramov) 0.4033272E-01 Vb(Abramov) -0.3974134E-01 Hb(Abramov) 0.5913875E-03 Ex_ueg -0.9872295E-02 Ec_ueg -0.1833211E-02 Delta_ex -0.1119777E-01 Delta_ec 0.2222731E-02 Delta_et -0.2171193E-01 Pxc 0.5385248E+01 Qxc -0.5037843E+01 3,+1 19 3 -1 6.780984 2.978467 10.009812 Rho 0.1438598E+00 |GRAD(Rho)| 0.2220451E-15 GRAD(Rho)x 0.1024774E-15 GRAD(Rho)y -0.1669942E-15 GRAD(Rho)z -0.1044764E-15 Laplacian 0.5410908E+00 (-1/4)Del**2(Rho)) -0.1352727E+00 Diamond 0.1060072E+01 Metallicity 0.5030086E+01 Ellipticity 0.8073827E-01 Gb(Abramov) 0.2035874E+00 Vb(Abramov) -0.2719020E+00 Hb(Abramov) -0.6831466E-01 Ex_ueg -0.5567211E-01 Ec_ueg -0.8051619E-02 Delta_ex -0.5769734E-01 Delta_ec 0.1419535E-01 Delta_et -0.1885481E+00 Pxc 0.6914400E+01 Qxc -0.4064525E+01 3,-1 20 3 -1 3.608087 2.704237 7.764039 Rho 0.1316976E+00 |GRAD(Rho)| 0.4244508E-15 GRAD(Rho)x 0.1391743E-15 GRAD(Rho)y 0.3691302E-15 GRAD(Rho)z -0.1566266E-15 Laplacian 0.4849503E+00 (-1/4)Del**2(Rho)) -0.1212376E+00 Diamond 0.8470694E+00 Metallicity 0.4844092E+01 Ellipticity 0.7275767E-01 Gb(Abramov) 0.1787061E+00 Vb(Abramov) -0.2361745E+00 Hb(Abramov) -0.5746848E-01 Ex_ueg -0.4948675E-01 Ec_ueg -0.7282406E-02 Delta_ex -0.5053107E-01 Delta_ec 0.1283937E-01 Delta_et -0.1678782E+00 Pxc 0.6795385E+01 Qxc -0.3935635E+01 3,-1 21 3 -1 3.302989 3.265926 6.437397 Rho 0.2206111E+00 |GRAD(Rho)| 0.1155503E-14 GRAD(Rho)x 0.4046243E-15 GRAD(Rho)y 0.4378550E-15 GRAD(Rho)z 0.9898224E-15 Laplacian 0.8369587E+00 (-1/4)Del**2(Rho)) -0.2092397E+00 Diamond 0.2665510E+01 Metallicity 0.6631646E+01 Ellipticity 0.3312277E-01 Gb(Abramov) 0.3707603E+00 Vb(Abramov) -0.5322810E+00 Hb(Abramov) -0.1615207E+00 Ex_ueg -0.9845130E-01 Ec_ueg -0.1310912E-01 Delta_ex -0.9887651E-01 Delta_ec 0.1884920E-01 Delta_et -0.2597147E+00 Pxc 0.7510139E+01 Qxc -0.5245660E+01 3,-1 22 3 -1 3.167074 4.211369 7.593520 Rho 0.2241787E+00 |GRAD(Rho)| 0.9002558E-15 GRAD(Rho)x -0.5894807E-15 GRAD(Rho)y 0.6772469E-15 GRAD(Rho)z 0.6564844E-16 Laplacian 0.7873136E+00 (-1/4)Del**2(Rho)) -0.1968284E+00 Diamond 0.2599573E+01 Metallicity 0.7240845E+01 Ellipticity 0.4235074E-02 Gb(Abramov) 0.3687529E+00 Vb(Abramov) -0.5406774E+00 Hb(Abramov) -0.1719245E+00 Ex_ueg -0.1005798E+00 Ec_ueg -0.1335229E-01 Delta_ex -0.9365147E-01 Delta_ec 0.1810049E-01 Delta_et -0.2514391E+00 Pxc 0.7532775E+01 Qxc -0.5173974E+01 3,-1 23 3 +1 5.830805 2.714441 9.552346 Rho 0.4376405E-01 |GRAD(Rho)| 0.2629863E-15 GRAD(Rho)x 0.1638591E-15 GRAD(Rho)y -0.1435282E-15 GRAD(Rho)z 0.1473487E-15 Laplacian 0.1777447E+00 (-1/4)Del**2(Rho)) -0.4443619E-01 Diamond 0.4157740E-01 Metallicity 0.2107070E+01 Ellipticity -0.3206618E+01 Gb(Abramov) 0.4522915E-01 Vb(Abramov) -0.4602211E-01 Hb(Abramov) -0.7929620E-03 Ex_ueg -0.1139047E-01 Ec_ueg -0.2073189E-02 Delta_ex -0.1242065E-01 Delta_ec 0.2213027E-02 Delta_et -0.2197960E-01 Pxc 0.5494178E+01 Qxc -0.5612516E+01 3,+1 24 3 -1 5.070462 2.545103 9.162891 Rho 0.1005057E+00 |GRAD(Rho)| 0.1433477E-15 GRAD(Rho)x -0.3014929E-16 GRAD(Rho)y -0.1246765E-15 GRAD(Rho)z 0.6399503E-16 Laplacian 0.3544355E+00 (-1/4)Del**2(Rho)) -0.8860887E-01 Diamond 0.4393989E+00 Metallicity 0.4224028E+01 Ellipticity 0.9631462E-01 Gb(Abramov) 0.1214536E+00 Vb(Abramov) -0.1542984E+00 Hb(Abramov) -0.3284476E-01 Ex_ueg -0.3451218E-01 Ec_ueg -0.5355693E-02 Delta_ex -0.3451145E-01 Delta_ec 0.9747721E-02 Delta_et -0.1210539E+00 Pxc 0.6444017E+01 Qxc -0.3540463E+01 3,-1 25 3 -1 4.558789 3.486471 7.987413 Rho 0.7309123E-01 |GRAD(Rho)| 0.2092035E-14 GRAD(Rho)x -0.1536064E-14 GRAD(Rho)y 0.1908932E-15 GRAD(Rho)z -0.1407366E-14 Laplacian 0.2946578E+00 (-1/4)Del**2(Rho)) -0.7366445E-01 Diamond 0.2457627E+00 Metallicity 0.2988161E+01 Ellipticity 0.3450676E-01 Gb(Abramov) 0.8579651E-01 Vb(Abramov) -0.9792856E-01 Hb(Abramov) -0.1213205E-01 Ex_ueg -0.2257037E-01 Ec_ueg -0.3726302E-02 Delta_ex -0.2660450E-01 Delta_ec 0.8543873E-02 Delta_et -0.9901753E-01 Pxc 0.6057044E+01 Qxc -0.3113868E+01 3,-1 26 3 -1 6.156670 3.629981 9.121566 Rho 0.1140060E+00 |GRAD(Rho)| 0.1868423E-15 GRAD(Rho)x 0.1803435E-15 GRAD(Rho)y 0.3199074E-16 GRAD(Rho)z -0.3691708E-16 Laplacian 0.4396172E+00 (-1/4)Del**2(Rho)) -0.1099043E+00 Diamond 0.6380415E+00 Metallicity 0.4201633E+01 Ellipticity 0.1010735E+00 Gb(Abramov) 0.1502325E+00 Vb(Abramov) -0.1905606E+00 Hb(Abramov) -0.4032815E-01 Ex_ueg -0.4082775E-01 Ec_ueg -0.6181031E-02 Delta_ex -0.4414890E-01 Delta_ec 0.1184412E-01 Delta_et -0.1507523E+00 Pxc 0.6605329E+01 Qxc -0.3727496E+01 3,-1 27 3 +1 5.837982 4.313871 7.783475 Rho 0.1473576E-01 |GRAD(Rho)| 0.2566627E-16 GRAD(Rho)x 0.4297660E-17 GRAD(Rho)y 0.1311479E-16 GRAD(Rho)z -0.2164000E-16 Laplacian 0.6899397E-01 (-1/4)Del**2(Rho)) -0.1724849E-01 Diamond 0.4202124E-02 Metallicity 0.8846191E+00 Ellipticity -0.1574065E+01 Gb(Abramov) 0.1404205E-01 Vb(Abramov) -0.1083561E-01 Hb(Abramov) 0.3206440E-02 Ex_ueg -0.2668180E-02 Ec_ueg -0.5872896E-03 Delta_ex -0.3699582E-02 Delta_ec 0.1106066E-02 Delta_et -0.8574434E-02 Pxc 0.4543210E+01 Qxc -0.3344812E+01 3,+1 28 3 -1 7.995817 3.641252 9.414859 Rho 0.2331817E+00 |GRAD(Rho)| 0.6337467E-15 GRAD(Rho)x -0.4724953E-15 GRAD(Rho)y 0.1977314E-15 GRAD(Rho)z 0.3732095E-15 Laplacian 0.8684209E+00 (-1/4)Del**2(Rho)) -0.2171052E+00 Diamond 0.2969280E+01 Metallicity 0.7009822E+01 Ellipticity 0.3209832E-01 Gb(Abramov) 0.3983816E+00 Vb(Abramov) -0.5796581E+00 Hb(Abramov) -0.1812764E+00 Ex_ueg -0.1060013E+00 Ec_ueg -0.1396906E-01 Delta_ex -0.1041519E+00 Delta_ec 0.1937362E-01 Delta_et -0.2681761E+00 Pxc 0.7588290E+01 Qxc -0.5375963E+01 3,-1 29 3 -1 7.046175 4.576409 8.804031 Rho 0.1227980E+00 |GRAD(Rho)| 0.3241811E-15 GRAD(Rho)x -0.1708152E-15 GRAD(Rho)y -0.4624122E-16 GRAD(Rho)z 0.2716197E-15 Laplacian 0.4561098E+00 (-1/4)Del**2(Rho)) -0.1140275E+00 Diamond 0.7508660E+00 Metallicity 0.4583483E+01 Ellipticity 0.1224824E+00 Gb(Abramov) 0.1631255E+00 Vb(Abramov) -0.2122235E+00 Hb(Abramov) -0.4909800E-01 Ex_ueg -0.4507889E-01 Ec_ueg -0.6725678E-02 Delta_ex -0.4697488E-01 Delta_ec 0.1270497E-01 Delta_et -0.1649038E+00 Pxc 0.6702506E+01 Qxc -0.3697363E+01 3,-1 30 3 -1 4.111079 1.793128 8.903964 Rho 0.1310248E+00 |GRAD(Rho)| 0.9504829E-12 GRAD(Rho)x -0.6380216E-12 GRAD(Rho)y 0.1679121E-12 GRAD(Rho)z -0.6842162E-12 Laplacian 0.4788691E+00 (-1/4)Del**2(Rho)) -0.1197173E+00 Diamond 0.8363101E+00 Metallicity 0.4863912E+01 Ellipticity 0.7239345E-01 Gb(Abramov) 0.1768606E+00 Vb(Abramov) -0.2340039E+00 Hb(Abramov) -0.5714330E-01 Ex_ueg -0.4914997E-01 Ec_ueg -0.7240135E-02 Delta_ex -0.4989549E-01 Delta_ec 0.1280023E-01 Delta_et -0.1674253E+00 Pxc 0.6788543E+01 Qxc -0.3898015E+01 3,-1 31 3 -1 4.266003 1.602375 10.411026 Rho 0.2222468E+00 |GRAD(Rho)| 0.5530711E-12 GRAD(Rho)x 0.3129984E-12 GRAD(Rho)y -0.2560996E-14 GRAD(Rho)z -0.4559749E-12 Laplacian 0.7914428E+00 (-1/4)Del**2(Rho)) -0.1978607E+00 Diamond 0.2573305E+01 Metallicity 0.7099910E+01 Ellipticity 0.2454241E-01 Gb(Abramov) 0.3660394E+00 Vb(Abramov) -0.5342180E+00 Hb(Abramov) -0.1681786E+00 Ex_ueg -0.9942581E-01 Ec_ueg -0.1322053E-01 Delta_ex -0.9385683E-01 Delta_ec 0.1810500E-01 Delta_et -0.2508392E+00 Pxc 0.7520563E+01 Qxc -0.5184029E+01 3,-1 32 3 -1 4.490079 4.059937 6.759099 Rho 0.1418021E+00 |GRAD(Rho)| 0.3728432E-15 GRAD(Rho)x 0.1293860E-15 GRAD(Rho)y 0.1972570E-15 GRAD(Rho)z -0.2887230E-15 Laplacian 0.5057243E+00 (-1/4)Del**2(Rho)) -0.1264311E+00 Diamond 0.9789379E+00 Metallicity 0.5254166E+01 Ellipticity 0.1145519E+00 Gb(Abramov) 0.1950024E+00 Vb(Abramov) -0.2635737E+00 Hb(Abramov) -0.6857129E-01 Ex_ueg -0.5461291E-01 Ec_ueg -0.7920814E-02 Delta_ex -0.5379299E-01 Delta_ec 0.1341269E-01 Delta_et -0.1779660E+00 Pxc 0.6894861E+01 Qxc -0.4010605E+01 3,-1 33 3 -1 6.232206 4.925790 7.321706 Rho 0.5138867E-01 |GRAD(Rho)| 0.1653419E-15 GRAD(Rho)x 0.1374429E-15 GRAD(Rho)y 0.3830122E-17 GRAD(Rho)z 0.9182988E-16 Laplacian 0.1327242E+00 (-1/4)Del**2(Rho)) -0.3318105E-01 Diamond 0.1175039E+00 Metallicity 0.3687868E+01 Ellipticity 0.4372844E-01 Gb(Abramov) 0.4251525E-01 Vb(Abramov) -0.5184945E-01 Hb(Abramov) -0.9334203E-02 Ex_ueg -0.1411047E-01 Ec_ueg -0.2491777E-02 Delta_ex -0.1298142E-01 Delta_ec 0.7490504E-02 Delta_et -0.8064219E-01 Pxc 0.5662815E+01 Qxc -0.1733050E+01 3,-1 34 3 -1 7.075967 4.448478 10.344059 Rho 0.2357478E+00 |GRAD(Rho)| 0.1379368E-11 GRAD(Rho)x 0.2721863E-13 GRAD(Rho)y -0.8430157E-12 GRAD(Rho)z -0.1091439E-11 Laplacian 0.8442942E+00 (-1/4)Del**2(Rho)) -0.2110736E+00 Diamond 0.2935878E+01 Metallicity 0.7342861E+01 Ellipticity 0.1957637E-01 Gb(Abramov) 0.3990297E+00 Vb(Abramov) -0.5869858E+00 Hb(Abramov) -0.1879561E+00 Ex_ueg -0.1075594E+00 Ec_ueg -0.1414566E-01 Delta_ex -0.1016063E+00 Delta_ec 0.1888038E-01 Delta_et -0.2619193E+00 Pxc 0.7603703E+01 Qxc -0.5381582E+01 3,-1 35 3 -1 7.656318 5.420354 7.860258 Rho 0.3374544E+00 |GRAD(Rho)| 0.1159368E-14 GRAD(Rho)x 0.6354365E-15 GRAD(Rho)y -0.8436359E-15 GRAD(Rho)z -0.4781569E-15 Laplacian -0.1713808E+01 (-1/4)Del**2(Rho)) 0.4284521E+00 Diamond 0.6390406E+01 Metallicity -0.6576721E+01 Ellipticity 0.6124212E-02 Gb(Abramov) 0.1840003E+00 Vb(Abramov) -0.7964526E+00 Hb(Abramov) -0.6124523E+00 Ex_ueg -0.1735156E+00 Ec_ueg -0.2143713E-01 Delta_ex 0.1742326E+00 Delta_ec 0.5984143E-01 Delta_et -0.1451575E+01 Pxc 0.8094161E+01 Qxc 0.2911571E+01 3,-1 36 3 -1 5.039964 0.733770 9.418088 Rho 0.2203062E+00 |GRAD(Rho)| 0.5143493E-15 GRAD(Rho)x -0.5582286E-16 GRAD(Rho)y -0.4102621E-15 GRAD(Rho)z 0.3051623E-15 Laplacian 0.7967232E+00 (-1/4)Del**2(Rho)) -0.1991808E+00 Diamond 0.2555529E+01 Metallicity 0.6950514E+01 Ellipticity 0.3261734E-01 Gb(Abramov) 0.3635220E+00 Vb(Abramov) -0.5278633E+00 Hb(Abramov) -0.1643412E+00 Ex_ueg -0.9826995E-01 Ec_ueg -0.1308837E-01 Delta_ex -0.9422300E-01 Delta_ec 0.1818852E-01 Delta_et -0.2515406E+00 Pxc 0.7508187E+01 Qxc -0.5180355E+01 3,-1 37 3 -1 5.711073 1.929662 10.030107 Rho 0.1275937E+00 |GRAD(Rho)| 0.3364378E-15 GRAD(Rho)x 0.2770137E-16 GRAD(Rho)y -0.1992221E-17 GRAD(Rho)z 0.3352895E-15 Laplacian 0.4671611E+00 (-1/4)Del**2(Rho)) -0.1167903E+00 Diamond 0.7868939E+00 Metallicity 0.4770112E+01 Ellipticity 0.8065418E-01 Gb(Abramov) 0.1707106E+00 Vb(Abramov) -0.2246310E+00 Hb(Abramov) -0.5392035E-01 Ex_ueg -0.4744139E-01 Ec_ueg -0.7025020E-02 Delta_ex -0.4832513E-01 Delta_ec 0.1249163E-01 Delta_et -0.1625341E+00 Pxc 0.6753203E+01 Qxc -0.3868600E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 22 25 20 32 28 19 34 26 29 37 31 24 30 36 33 35 17 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 1.747709 1.744178 2.191813 1.957941 1.931049 1.754557 1.946969 1.751286 2.037799 2.011897 1.970957 1.747367 2.083283 1.960548 1.750524 1.650858 0.977286 1.011152 1.747749 1.744228 2.192488 1.958537 1.932082 1.754580 1.947345 1.751299 2.038033 2.012459 1.971532 1.747387 2.083333 1.961265 1.750553 1.651436 0.977409 1.011252 21 21 25 23 23 21 23 21 25 24 23 21 25 23 20 21 19 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Mo W Mo O O O O O O O O O O O H H 2.1813 2.3826 2.1569 -0.7475 -0.8249 -0.9560 -0.7685 -0.8274 -0.7664 -1.1231 -0.8510 -0.9394 -0.8046 -0.7663 0.3306 0.3237 2.0026 2.1189 1.9854 1.9691 1.9588 1.9415 1.9688 1.9598 1.9699 1.9236 1.8784 1.9416 1.8786 1.9687 0.5045 0.5767 6.1302 6.1298 6.1467 4.7481 4.8323 4.9822 4.7689 4.8336 4.7651 5.1691 4.9390 4.9688 4.8962 4.7674 0.1649 0.0997 3.6859 3.3416 3.7110 0.0303 0.0339 0.0323 0.0309 0.0340 0.0314 0.0304 0.0337 0.0290 0.0298 0.0302 0.0000 0.0000 0.0000 14.0270 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 W Mo O O O O O O O O O O O H H 3.104712 2.431345 3.084902 -1.030696 -0.866357 -1.089664 -1.054144 -0.875772 -1.049945 -1.209292 -0.535740 -1.214393 -0.777417 -1.053633 0.040389 0.095706 2.289418 1.908773 2.298770 -0.802958 -0.751080 -0.897867 -0.834473 -0.757581 -0.819219 -0.852999 -0.803135 -0.992494 -0.872385 -0.833211 0.321173 0.399267 2.444023 2.056220 2.464121 -0.867535 -0.789011 -0.940285 -0.857656 -0.771737 -0.813990 -1.048041 -0.868793 -1.050878 -0.662315 -0.848609 0.040824 0.513663 -47.16038627 -28.22729058 -86.24343488 102.26833345 142.08778994 -154.38997574 -498.81384416 319.53792710 -277.61241890 -461.62571704 -88.0530 120.9239 -51.3989 -104.7279 -7.0270 -130.2829 Mar08-2024 20:44:59 Nodes: 1 Procs: 1 Mar08-2024 20:45:00 Nodes: 1 Procs: 1 0 Mar08-2024 20:45:00 Nodes: 1 Procs: 1 Mar08-2024 20:45:01 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 20:45:01 Nodes: 1 Procs: 1 Mar08-2024 20:45:02 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 20:45:02 Nodes: 1 Procs: 1 Mar08-2024 20:45:03 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 20:45:05 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -4.72311034 -4.75805984 -4.77340671 -4.77707972 -4.78024029 -4.78120357 -4.78313371 -4.78392675 -4.78464425 -4.78486171 -4.78528497 -4.78548468 -4.78591559 -4.78637349 -4.78697359 -4.78711716 -4.78723600 -4.78726875 -4.78731379 -4.78737380 -4.78739906 -4.78743680 -4.78742038 -4.78748370 -4.78761296 -4.78767445 -4.78774885 -4.78777123 -4.78777098 -4.78775776 -4.78774865 -4.78773768 -4.78773110 -4.78774939 -4.78778731 -4.78779435 -4.78780348 -4.78780694 GEOMETRY CONVERGED