ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb13-2024 09:48:18 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.31 0.04 1.14 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 Feb13-2024 09:48:18 Nodes: 1 Procs: 1 Feb13-2024 09:48:19 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb13-2024 09:48:20 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.03 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 Feb13-2024 09:48:18 Nodes: 1 Procs: 1 Feb13-2024 09:48:19 Nodes: 1 Procs: 1 0 Feb13-2024 09:48:20 Nodes: 1 Procs: 1 Feb13-2024 09:48:21 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb13-2024 09:48:22 Hydrogen (TZP) kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.02 1.26 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 Feb13-2024 09:48:18 Nodes: 1 Procs: 1 Feb13-2024 09:48:19 Nodes: 1 Procs: 1 0 Feb13-2024 09:48:20 Nodes: 1 Procs: 1 Feb13-2024 09:48:21 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb13-2024 09:48:22 Nodes: 1 Procs: 1 Feb13-2024 09:48:22 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb13-2024 09:48:24 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 975.3510000000006 AuxInfo=1/1/N:10;5;6;7;8;9;11;12;13;14;15;16;17;18;19;2;3;4;1/rA:20nWWWWO1O1OOOOO1O1O1OO1O1O1OO1H/rB:;;;s3;s4;s1s3;s2s4;s1s3;s1;s2;s1;s2;s2s3;s1;s3;s4;s2s4;s4;s10;/rC:-3.4805,2.9473,7.1843;1.5433,.9263,3.9303;-1.8707,2.2498,4.4957;4.3909,2.2265,4.7381;-1.7123,3.4111,3.1606;5.3027,.933,5.5776;-3.4917,3.1775,5.1687;3.3409,.595,3.5944;-1.88,2.1052,6.585;-5.2742,3.774,6.8212;1.0547,-.6501,4.596;-4.138,1.6392,8.1866;.9375,1.0915,2.2691;-.0393,1.9104,4.7755;-2.8291,4.2167,8.2355;-2.5297,.7632,3.8139;5.1802,2.683,3.1962;2.4451,2.4113,4.9716;4.7149,3.6566,5.7724;-5.2934,3.9554,5.8592;/R:/0/N:10,12,15,6,17,19,5,16,11,13,7,9,8,18,14,1,4,3,2/E:(2,3)(4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1 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 Feb13-2024 09:48:22 1 1 Tungsten TZP 4d t21.O ADF 2019 Feb13-2024 09:48:21 1 1 Oxygen TZP 1s t21.H ADF 2019 Feb13-2024 09:48:19 1 1 Hydrogen TZP 1 1 -6.67108410 0.00096049 0.00100000 T 0.00032012 0.00066667 T 0.00096049 0.00032012 0.00398891 0.01000000 T 0.00168292 0.00666667 T Cartesian 975.3510000000006 AuxInfo=1/1/N:10;5;6;7;8;9;11;12;13;14;15;16;17;18;19;2;3;4;1/rA:20nWWWWO1O1OOOOO1O1O1OO1O1O1OO1H/rB:;;;s3;s4;s1s3;s2s4;s1s3;s1;s2;s1;s2;s2s3;s1;s3;s4;s2s4;s4;s10;/rC:-3.479,2.948,7.1839;1.5433,.9262,3.9293;-1.8719,2.2474,4.4945;4.3898,2.2273,4.7398;-1.7144,3.4071,3.1584;5.3021,.9334,5.5782;-3.4912,3.1763,5.1685;3.3414,.5964,3.5939;-1.8802,2.1046,6.5838;-5.272,3.7764,6.8225;1.0556,-.6511,4.5931;-4.1364,1.6415,8.1874;.9384,1.0926,2.268;-.0404,1.9085,4.7739;-2.8256,4.2167,8.2338;-2.5323,.7609,3.8148;5.1795,2.6862,3.1988;2.4438,2.4106,4.9726;4.7125,3.6563,5.7759;-5.2914,3.9577,5.8611;/R:/0/N:10,12,15,6,17,19,5,16,11,13,7,9,8,18,14,1,4,3,2/E:(2,3)(4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1 2 2 CONVERGED -6.67109473 0.00039252 0.00100000 T 0.00010807 0.00066667 T 0.00039252 0.00010807 0.00359935 0.01000000 T 0.00115795 0.00666667 T NOSYM -5 W W W W O O O O O O O O O O O O O O O H 183.95093200 183.95093200 183.95093200 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.000000 298.150000 6578.2174 39021.3546 42593.2680 1 NOSYM 298.15 46.511 37.634 77.578 161.723 0.889 0.889 46.105 47.882 2.981 2.981 68.531 74.493 1756.37 331.37 2180.16 1.492196 -24.814 -21.181 -14.563 10.088 26.002 34.858 40.971 57.292 68.558 94.245 112.203 132.365 141.757 153.339 174.754 194.718 198.060 215.401 241.329 253.638 258.090 276.588 283.189 297.393 300.574 304.951 314.083 315.860 318.590 326.453 347.035 365.948 392.171 400.385 422.216 510.414 556.699 560.752 569.015 621.100 668.943 700.124 745.415 786.686 793.040 815.548 817.341 829.064 832.228 874.499 887.276 890.561 906.258 3632.675 W W W W O O O O O O O O O O O O O O O H 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67.370566 164.381507 1990.051730 1615.833387 1769.334994 10429.731410 1070.307463 952.280411 13980.171698 2982.756246 3591.100316 4172.852854 1747.710857 2618.964929 2882.295539 999.362089 2203.906375 1162.694890 3695.113472 798.925634 1557.893519 454.132832 115.506801 94.851098 -7.944977 -1.121588 0.000000 0.000000 2.103642 2.453580 0.242873 14.811543 1.858866 57.905139 11.302558 18.597191 17.085806 36.070969 8.911967 150.421805 107.314122 252.174200 8.206592 97.537483 46.945567 9.524365 3.925295 8.739282 5.950275 28.395328 47.584714 58.057753 48.728282 125.061712 5.860324 15.078243 195.622342 162.163379 187.250434 1334.363555 149.350642 133.848495 1993.951462 464.362673 602.136418 732.294764 326.547231 516.427167 572.943486 204.291465 451.517392 241.619567 770.811175 175.123201 346.477298 101.373497 26.238405 86.366833 -24.814 -21.181 -14.563 -18.730 6.037 10.637 -0.082 -0.026 0.003 -0.024 0.002 -0.017 0.024 0.023 0.021 7.712 1.181 0.715 -0.00059475 0.00009733 0.00027867 44.797476 70.565724 65.076472 1.000000 298.150000 6578.2174 39021.3546 42593.2680 1 NOSYM 298.15 46.511 37.634 77.578 161.723 0.889 0.889 46.105 47.882 2.981 2.981 68.531 74.493 975.3510000000006 AuxInfo=1/1/N:10;5;6;7;8;9;11;12;13;14;15;16;17;18;19;2;3;4;1/rA:20nWWWWO1O1OOOOO1O1O1OO1O1O1OO1H/rB:;;;s3;s4;s1s3;s2s4;s1s3;s1;s2;s1;s2;s2s3;s1;s3;s4;s2s4;s4;s10;/rC:-3.479,2.948,7.1839;1.5433,.9262,3.9293;-1.8719,2.2474,4.4945;4.3898,2.2273,4.7398;-1.7144,3.4071,3.1584;5.3021,.9334,5.5782;-3.4912,3.1763,5.1685;3.3414,.5964,3.5939;-1.8802,2.1046,6.5838;-5.272,3.7764,6.8225;1.0556,-.6511,4.5931;-4.1364,1.6415,8.1874;.9384,1.0926,2.268;-.0404,1.9085,4.7739;-2.8256,4.2167,8.2338;-2.5323,.7609,3.8148;5.1795,2.6862,3.1988;2.4438,2.4106,4.9726;4.7125,3.6563,5.7759;-5.2914,3.9577,5.8611;/R:/0/N:10,12,15,6,17,19,5,16,11,13,7,9,8,18,14,1,4,3,2/E:(2,3)(4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -5.839 -5.792 -5.715 -5.666 -5.629 -5.486 -5.342 -5.322 -5.213 -5.038 -1.390 -1.139 -0.970 -0.874 -0.541 -0.363 -0.348 -0.225 -0.206 0.010 A A A A A A A A A A A A A A A A A A A A 0.00000000023664 0.00015992246503 0.00016011878505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 74 74 74 74 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 -3.479036 2.947978 7.183885 1.543345 0.926159 3.929287 -1.871893 2.247444 4.494502 4.389812 2.227283 4.739753 -1.714434 3.407097 3.158380 5.302085 0.933403 5.578213 -3.491209 3.176324 5.168465 3.341404 0.596351 3.593915 -1.880176 2.104609 6.583754 -5.271970 3.776389 6.822454 1.055590 -0.651132 4.593072 -4.136405 1.641481 8.187412 0.938354 1.092622 2.267991 -0.040421 1.908534 4.773936 -2.825633 4.216734 8.233834 -2.532251 0.760929 3.814816 5.179488 2.686216 3.198801 2.443773 2.410638 4.972584 4.712527 3.656262 5.775942 -5.291386 3.957713 5.861072 1 3 -3 -3.479036 2.947978 7.183885 Rho 0.4361416E+07 3,-3 2 3 -3 1.543345 0.926159 3.929287 Rho 0.4361416E+07 3,-3 3 3 -3 -1.871893 2.247444 4.494502 Rho 0.4361416E+07 3,-3 4 3 -3 4.389812 2.227283 4.739753 Rho 0.4361417E+07 3,-3 5 3 -3 -1.714434 3.407097 3.158380 Rho 0.3191787E+03 3,-3 6 3 -3 5.302085 0.933403 5.578213 Rho 0.3191163E+03 3,-3 7 3 -3 -3.491209 3.176324 5.168465 Rho 0.3189686E+03 3,-3 8 3 -3 3.341404 0.596351 3.593915 Rho 0.3190275E+03 3,-3 9 3 -3 -1.880176 2.104609 6.583754 Rho 0.3190006E+03 3,-3 10 3 -3 -5.271970 3.776389 6.822454 Rho 0.3187301E+03 3,-3 11 3 -3 1.055590 -0.651132 4.593072 Rho 0.3191593E+03 3,-3 12 3 -3 -4.136405 1.641481 8.187412 Rho 0.3191851E+03 3,-3 13 3 -3 0.938354 1.092622 2.267991 Rho 0.3191744E+03 3,-3 14 3 -3 -0.040421 1.908534 4.773936 Rho 0.3188585E+03 3,-3 15 3 -3 -2.825633 4.216734 8.233834 Rho 0.3191826E+03 3,-3 16 3 -3 -2.532251 0.760929 3.814816 Rho 0.3192023E+03 3,-3 17 3 -3 5.179488 2.686216 3.198801 Rho 0.3191165E+03 3,-3 18 3 -3 2.443773 2.410638 4.972584 Rho 0.3189774E+03 3,-3 19 3 -3 4.712527 3.656262 5.775942 Rho 0.3191094E+03 3,-3 20 3 -3 -5.291386 3.957713 5.861072 Rho 0.4713981E+00 3,-3 21 3 -1 -4.418965 3.385760 6.970163 Rho 0.1250530E+00 |GRAD(Rho)| 0.5866457E-15 GRAD(Rho)x 0.4390206E-15 GRAD(Rho)y -0.3219877E-15 GRAD(Rho)z 0.2184905E-15 Laplacian 0.4569057E+00 (-1/4)Del**2(Rho)) -0.1142264E+00 Diamond 0.7633156E+00 Metallicity 0.4716392E+01 Ellipticity 0.1222648E+00 Gb(Abramov) 0.1659404E+00 Vb(Abramov) -0.2176543E+00 Hb(Abramov) -0.5171396E-01 Ex_ueg -0.4618600E-01 Ec_ueg -0.6866237E-02 Delta_ex -0.4719052E-01 Delta_ec 0.1254919E-01 Delta_et -0.1632020E+00 Pxc 0.6726538E+01 Qxc -0.3760445E+01 3,-1 22 3 +1 -2.608129 2.599378 5.761470 Rho 0.4645447E-01 |GRAD(Rho)| 0.4964340E-16 GRAD(Rho)x -0.2685494E-16 GRAD(Rho)y 0.2401400E-17 GRAD(Rho)z -0.4168348E-16 Laplacian 0.1823882E+00 (-1/4)Del**2(Rho)) -0.4559704E-01 Diamond 0.4319464E-01 Metallicity 0.2268100E+01 Ellipticity -0.2980006E+01 Gb(Abramov) 0.4763448E-01 Vb(Abramov) -0.4967191E-01 Hb(Abramov) -0.2037432E-02 Ex_ueg -0.1233356E-01 Ec_ueg -0.2219848E-02 Delta_ex -0.1281433E-01 Delta_ec 0.2002693E-02 Delta_et -0.1994469E-01 Pxc 0.5556037E+01 Qxc -0.6398550E+01 3,+1 23 3 -1 -2.228979 1.443966 4.125864 Rho 0.2282612E+00 |GRAD(Rho)| 0.2208764E-10 GRAD(Rho)x -0.8270968E-11 GRAD(Rho)y -0.1864107E-10 GRAD(Rho)z -0.8483255E-11 Laplacian 0.8190166E+00 (-1/4)Del**2(Rho)) -0.2047542E+00 Diamond 0.2749245E+01 Metallicity 0.7173108E+01 Ellipticity 0.7713086E-02 Gb(Abramov) 0.3812900E+00 Vb(Abramov) -0.5578259E+00 Hb(Abramov) -0.1765359E+00 Ex_ueg -0.1030294E+00 Ec_ueg -0.1363142E-01 Delta_ex -0.9779653E-01 Delta_ec 0.1858669E-01 Delta_et -0.2578697E+00 Pxc 0.7558230E+01 Qxc -0.5261642E+01 3,-1 24 3 -1 2.508406 0.758299 3.756196 Rho 0.1806286E+00 |GRAD(Rho)| 0.1077155E-15 GRAD(Rho)x 0.1680513E-16 GRAD(Rho)y 0.5129632E-16 GRAD(Rho)z 0.9321428E-16 Laplacian 0.6686649E+00 (-1/4)Del**2(Rho)) -0.1671662E+00 Diamond 0.1710509E+01 Metallicity 0.5948152E+01 Ellipticity 0.8101617E-01 Gb(Abramov) 0.2771659E+00 Vb(Abramov) -0.3871655E+00 Hb(Abramov) -0.1099996E+00 Ex_ueg -0.7541083E-01 Ec_ueg -0.1043224E-01 Delta_ex -0.7533582E-01 Delta_ec 0.1640996E-01 Delta_et -0.2241618E+00 Pxc 0.7228633E+01 Qxc -0.4590860E+01 3,-1 25 3 +1 3.161567 1.583565 4.328702 Rho 0.4133724E-01 |GRAD(Rho)| 0.1041065E-15 GRAD(Rho)x 0.7372601E-17 GRAD(Rho)y -0.9950671E-16 GRAD(Rho)z -0.2970235E-16 Laplacian 0.1541295E+00 (-1/4)Del**2(Rho)) -0.3853239E-01 Diamond 0.2713222E-01 Metallicity 0.2209512E+01 Ellipticity -0.2115341E+01 Gb(Abramov) 0.3987788E-01 Vb(Abramov) -0.4122338E-01 Hb(Abramov) -0.1345498E-02 Ex_ueg -0.1055618E-01 Ec_ueg -0.1941944E-02 Delta_ex -0.1025367E-01 Delta_ec 0.1306918E-02 Delta_et -0.1265198E-01 Pxc 0.5435885E+01 Qxc -0.7845686E+01 3,+1 26 3 -1 2.019790 1.708037 4.479135 Rho 0.1207544E+00 |GRAD(Rho)| 0.4495669E-15 GRAD(Rho)x -0.1810076E-15 GRAD(Rho)y -0.2789042E-15 GRAD(Rho)z -0.3025873E-15 Laplacian 0.4313192E+00 (-1/4)Del**2(Rho)) -0.1078298E+00 Diamond 0.6747389E+00 Metallicity 0.4713237E+01 Ellipticity 0.9856914E-01 Gb(Abramov) 0.1565911E+00 Vb(Abramov) -0.2053524E+00 Hb(Abramov) -0.4876130E-01 Ex_ueg -0.4408143E-01 Ec_ueg -0.6598599E-02 Delta_ex -0.4396465E-01 Delta_ec 0.1155899E-01 Delta_et -0.1487779E+00 Pxc 0.6680422E+01 Qxc -0.3803503E+01 3,-1 27 3 -1 -2.632252 2.499811 6.849925 Rho 0.1620393E+00 |GRAD(Rho)| 0.3919676E-15 GRAD(Rho)x 0.3757574E-15 GRAD(Rho)y 0.2303930E-16 GRAD(Rho)z -0.1091521E-15 Laplacian 0.5812691E+00 (-1/4)Del**2(Rho)) -0.1453173E+00 Diamond 0.1324502E+01 Metallicity 0.5709567E+01 Ellipticity 0.7933173E-01 Gb(Abramov) 0.2351613E+00 Vb(Abramov) -0.3250053E+00 Hb(Abramov) -0.8984402E-01 Ex_ueg -0.6524474E-01 Ec_ueg -0.9218604E-02 Delta_ex -0.6391356E-01 Delta_ec 0.1498005E-01 Delta_et -0.2027896E+00 Pxc 0.7077508E+01 Qxc -0.4266578E+01 3,-1 28 3 -1 -2.722595 2.739330 4.865981 Rho 0.1335958E+00 |GRAD(Rho)| 0.2306049E-15 GRAD(Rho)x -0.7548758E-17 GRAD(Rho)y -0.1380122E-15 GRAD(Rho)z -0.1845922E-15 Laplacian 0.4787948E+00 (-1/4)Del**2(Rho)) -0.1196987E+00 Diamond 0.8578968E+00 Metallicity 0.5024795E+01 Ellipticity 0.7931740E-01 Gb(Abramov) 0.1800427E+00 Vb(Abramov) -0.2403867E+00 Hb(Abramov) -0.6034400E-01 Ex_ueg -0.5044004E-01 Ec_ueg -0.7401830E-02 Delta_ex -0.5014442E-01 Delta_ec 0.1277998E-01 Delta_et -0.1677706E+00 Pxc 0.6814536E+01 Qxc -0.3923670E+01 3,-1 29 3 -1 -3.487277 3.063204 6.120830 Rho 0.1207524E+00 |GRAD(Rho)| 0.4543629E-15 GRAD(Rho)x 0.2877392E-16 GRAD(Rho)y 0.1334060E-15 GRAD(Rho)z -0.4333827E-15 Laplacian 0.4264108E+00 (-1/4)Del**2(Rho)) -0.1066027E+00 Diamond 0.6640099E+00 Metallicity 0.4767358E+01 Ellipticity 0.1040774E+00 Gb(Abramov) 0.1557707E+00 Vb(Abramov) -0.2049387E+00 Hb(Abramov) -0.4916798E-01 Ex_ueg -0.4408045E-01 Ec_ueg -0.6598474E-02 Delta_ex -0.4342376E-01 Delta_ec 0.1135536E-01 Delta_et -0.1460370E+00 Pxc 0.6680400E+01 Qxc -0.3824075E+01 3,-1 30 3 -1 -3.125996 3.633963 7.750349 Rho 0.2232736E+00 |GRAD(Rho)| 0.2500592E-15 GRAD(Rho)x 0.3388132E-17 GRAD(Rho)y 0.8613986E-16 GRAD(Rho)z -0.2347298E-15 Laplacian 0.8093028E+00 (-1/4)Del**2(Rho)) -0.2023257E+00 Diamond 0.2630759E+01 Metallicity 0.6996772E+01 Ellipticity 0.1581781E-01 Gb(Abramov) 0.3708216E+00 Vb(Abramov) -0.5393175E+00 Hb(Abramov) -0.1684959E+00 Ex_ueg -0.1000387E+00 Ec_ueg -0.1329053E-01 Delta_ex -0.9599986E-01 Delta_ec 0.1832974E-01 Delta_et -0.2533871E+00 Pxc 0.7527067E+01 Qxc -0.5237383E+01 3,-1 31 3 -1 3.357762 2.313190 4.854768 Rho 0.1384241E+00 |GRAD(Rho)| 0.2838318E-15 GRAD(Rho)x 0.2385245E-15 GRAD(Rho)y -0.1907518E-16 GRAD(Rho)z -0.1526523E-15 Laplacian 0.4969250E+00 (-1/4)Del**2(Rho)) -0.1242312E+00 Diamond 0.9220342E+00 Metallicity 0.5136595E+01 Ellipticity 0.8353030E-01 Gb(Abramov) 0.1891751E+00 Vb(Abramov) -0.2541190E+00 Hb(Abramov) -0.6494385E-01 Ex_ueg -0.5288520E-01 Ec_ueg -0.7706661E-02 Delta_ex -0.5241193E-01 Delta_ec 0.1301023E-01 Delta_et -0.1714839E+00 Pxc 0.6862271E+01 Qxc -0.4028518E+01 3,-1 32 3 -1 1.280368 0.075207 4.289030 Rho 0.2191103E+00 |GRAD(Rho)| 0.2671802E-13 GRAD(Rho)x 0.8245764E-14 GRAD(Rho)y 0.2313107E-13 GRAD(Rho)z -0.1052679E-13 Laplacian 0.7963170E+00 (-1/4)Del**2(Rho)) -0.1990793E+00 Diamond 0.2534713E+01 Metallicity 0.6891259E+01 Ellipticity 0.1377267E-01 Gb(Abramov) 0.3613706E+00 Vb(Abramov) -0.5236620E+00 Hb(Abramov) -0.1622914E+00 Ex_ueg -0.9755934E-01 Ec_ueg -0.1300704E-01 Delta_ex -0.9402562E-01 Delta_ec 0.1817681E-01 Delta_et -0.2511777E+00 Pxc 0.7500505E+01 Qxc -0.5172833E+01 3,-1 33 3 -1 -0.893552 2.059524 4.637458 Rho 0.1629251E+00 |GRAD(Rho)| 0.2254909E-13 GRAD(Rho)x -0.2179360E-13 GRAD(Rho)y 0.4253271E-14 GRAD(Rho)z -0.3925578E-14 Laplacian 0.6590439E+00 (-1/4)Del**2(Rho)) -0.1647610E+00 Diamond 0.1471341E+01 Metallicity 0.5081738E+01 Ellipticity 0.3663434E-01 Gb(Abramov) 0.2493860E+00 Vb(Abramov) -0.3340111E+00 Hb(Abramov) -0.8462503E-01 Ex_ueg -0.6572075E-01 Ec_ueg -0.9275978E-02 Delta_ex -0.7220377E-01 Delta_ec 0.1632016E-01 Delta_et -0.2194851E+00 Pxc 0.7085048E+01 Qxc -0.4424206E+01 3,-1 34 3 -1 -1.878439 2.179944 5.591588 Rho 0.1006631E+00 |GRAD(Rho)| 0.6996763E-15 GRAD(Rho)x 0.2812896E-16 GRAD(Rho)y -0.1084333E-15 GRAD(Rho)z 0.6906503E-15 Laplacian 0.3769278E+00 (-1/4)Del**2(Rho)) -0.9423196E-01 Diamond 0.4656453E+00 Metallicity 0.3982344E+01 Ellipticity 0.8195584E-01 Gb(Abramov) 0.1253653E+00 Vb(Abramov) -0.1564987E+00 Hb(Abramov) -0.3113336E-01 Ex_ueg -0.3458429E-01 Ec_ueg -0.5365238E-02 Delta_ex -0.3667223E-01 Delta_ec 0.1028640E-01 Delta_et -0.1276872E+00 Pxc 0.6445993E+01 Qxc -0.3565118E+01 3,-1 35 3 -1 1.216926 1.017185 3.032116 Rho 0.2210839E+00 |GRAD(Rho)| 0.1199544E-14 GRAD(Rho)x 0.4126202E-15 GRAD(Rho)y -0.1302398E-15 GRAD(Rho)z 0.1118788E-14 Laplacian 0.8032343E+00 (-1/4)Del**2(Rho)) -0.2008086E+00 Diamond 0.2585109E+01 Metallicity 0.6934783E+01 Ellipticity 0.1498248E-01 Gb(Abramov) 0.3659664E+00 Vb(Abramov) -0.5311242E+00 Hb(Abramov) -0.1651578E+00 Ex_ueg -0.9873276E-01 Ec_ueg -0.1314131E-01 Delta_ex -0.9506618E-01 Delta_ec 0.1829497E-01 Delta_et -0.2529714E+00 Pxc 0.7513160E+01 Qxc -0.5196301E+01 3,-1 36 3 -1 3.835165 1.381615 4.146139 Rho 0.6781409E-01 |GRAD(Rho)| 0.1625540E-12 GRAD(Rho)x -0.1152241E-12 GRAD(Rho)y 0.1749707E-13 GRAD(Rho)z -0.1133185E-12 Laplacian 0.2612676E+00 (-1/4)Del**2(Rho)) -0.6531690E-01 Diamond 0.1929634E+00 Metallicity 0.2974365E+01 Ellipticity 0.9115584E-02 Gb(Abramov) 0.7592398E-01 Vb(Abramov) -0.8653106E-01 Hb(Abramov) -0.1060708E-01 Ex_ueg -0.2042420E-01 Ec_ueg -0.3420974E-02 Delta_ex -0.2302601E-01 Delta_ec 0.7383788E-02 Delta_et -0.8390924E-01 Pxc 0.5970287E+01 Qxc -0.3118455E+01 3,-1 37 3 -1 4.560518 2.996459 5.297666 Rho 0.2095464E+00 |GRAD(Rho)| 0.8337513E-15 GRAD(Rho)x -0.1944788E-16 GRAD(Rho)y 0.7730904E-15 GRAD(Rho)z 0.3115997E-15 Laplacian 0.8058601E+00 (-1/4)Del**2(Rho)) -0.2014650E+00 Diamond 0.2411035E+01 Metallicity 0.6321505E+01 Ellipticity 0.7384293E-02 Gb(Abramov) 0.3465704E+00 Vb(Abramov) -0.4916757E+00 Hb(Abramov) -0.1451054E+00 Ex_ueg -0.9192324E-01 Ec_ueg -0.1235940E-01 Delta_ex -0.9393757E-01 Delta_ec 0.1839884E-01 Delta_et -0.2526663E+00 Pxc 0.7437515E+01 Qxc -0.5105626E+01 3,-1 38 3 -1 0.702264 1.445712 4.366349 Rho 0.1068978E+00 |GRAD(Rho)| 0.3783875E-15 GRAD(Rho)x -0.3275443E-15 GRAD(Rho)y 0.1650766E-15 GRAD(Rho)z 0.9296017E-16 Laplacian 0.4443968E+00 (-1/4)Del**2(Rho)) -0.1110992E+00 Diamond 0.6042658E+00 Metallicity 0.3733561E+01 Ellipticity 0.3924492E-01 Gb(Abramov) 0.1431987E+00 Vb(Abramov) -0.1752983E+00 Hb(Abramov) -0.3209953E-01 Ex_ueg -0.3746938E-01 Ec_ueg -0.5744755E-02 Delta_ex -0.4407117E-01 Delta_ec 0.1235658E-01 Delta_et -0.1556980E+00 Pxc 0.6522364E+01 Qxc -0.3566615E+01 3,-1 39 3 -1 4.814973 2.473997 3.908391 Rho 0.2125087E+00 |GRAD(Rho)| 0.2109899E-14 GRAD(Rho)x -0.7487229E-15 GRAD(Rho)y -0.7316738E-15 GRAD(Rho)z 0.1831868E-14 Laplacian 0.7713762E+00 (-1/4)Del**2(Rho)) -0.1928440E+00 Diamond 0.2369253E+01 Metallicity 0.6760440E+01 Ellipticity 0.8512146E-03 Gb(Abramov) 0.3458478E+00 Vb(Abramov) -0.4988515E+00 Hb(Abramov) -0.1530037E+00 Ex_ueg -0.9365999E-01 Ec_ueg -0.1255946E-01 Delta_ex -0.9038188E-01 Delta_ec 0.1778922E-01 Delta_et -0.2454531E+00 Pxc 0.7457326E+01 Qxc -0.5080710E+01 3,-1 40 3 -1 -3.835489 2.241694 7.723400 Rho 0.2218738E+00 |GRAD(Rho)| 0.6056336E-14 GRAD(Rho)x 0.4191173E-14 GRAD(Rho)y -0.4037515E-14 GRAD(Rho)z 0.1676827E-14 Laplacian 0.8208753E+00 (-1/4)Del**2(Rho)) -0.2052188E+00 Diamond 0.2644700E+01 Metallicity 0.6826204E+01 Ellipticity 0.2188733E-01 Gb(Abramov) 0.3702901E+00 Vb(Abramov) -0.5353614E+00 Hb(Abramov) -0.1650713E+00 Ex_ueg -0.9920335E-01 Ec_ueg -0.1319511E-01 Delta_ex -0.9719318E-01 Delta_ec 0.1858766E-01 Delta_et -0.2567138E+00 Pxc 0.7518193E+01 Qxc -0.5228909E+01 3,-1 41 3 -1 -1.787594 2.876815 3.776537 Rho 0.2204404E+00 |GRAD(Rho)| 0.3515992E-15 GRAD(Rho)x -0.6921953E-16 GRAD(Rho)y -0.3191349E-15 GRAD(Rho)z -0.1303211E-15 Laplacian 0.8268885E+00 (-1/4)Del**2(Rho)) -0.2067221E+00 Diamond 0.2643557E+01 Metallicity 0.6703758E+01 Ellipticity 0.1809185E-01 Gb(Abramov) 0.3687839E+00 Vb(Abramov) -0.5308457E+00 Hb(Abramov) -0.1620618E+00 Ex_ueg -0.9834978E-01 Ec_ueg -0.1309751E-01 Delta_ex -0.9774220E-01 Delta_ec 0.1876031E-01 Delta_et -0.2590115E+00 Pxc 0.7509047E+01 Qxc -0.5210053E+01 3,-1 42 3 -1 4.881031 1.528901 5.191327 Rho 0.2124221E+00 |GRAD(Rho)| 0.7616358E-14 GRAD(Rho)x -0.6570699E-14 GRAD(Rho)y 0.3388240E-14 GRAD(Rho)z 0.1831570E-14 Laplacian 0.7710854E+00 (-1/4)Del**2(Rho)) -0.1927714E+00 Diamond 0.2367065E+01 Metallicity 0.6758395E+01 Ellipticity 0.8697263E-03 Gb(Abramov) 0.3456518E+00 Vb(Abramov) -0.4985321E+00 Hb(Abramov) -0.1528804E+00 Ex_ueg -0.9360910E-01 Ec_ueg -0.1255360E-01 Delta_ex -0.9033751E-01 Delta_ec 0.1778304E-01 Delta_et -0.2453555E+00 Pxc 0.7456751E+01 Qxc -0.5079980E+01 3,-1 43 3 -1 -5.286400 3.916398 6.080997 Rho 0.3373884E+00 |GRAD(Rho)| 0.3455339E-15 GRAD(Rho)x 0.6037342E-16 GRAD(Rho)y 0.1583988E-15 GRAD(Rho)z -0.3010956E-15 Laplacian -0.1685728E+01 (-1/4)Del**2(Rho)) 0.4214319E+00 Diamond 0.6297721E+01 Metallicity -0.6684095E+01 Ellipticity 0.1014037E-01 Gb(Abramov) 0.1885272E+00 Vb(Abramov) -0.7984864E+00 Hb(Abramov) -0.6099592E+00 Ex_ueg -0.1734703E+00 Ec_ueg -0.2143221E-01 Delta_ex 0.1713191E+00 Delta_ec 0.5894233E-01 Delta_et -0.1429342E+01 Pxc 0.8093907E+01 Qxc 0.2906554E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 27 21 40 30 24 32 35 38 26 41 28 34 33 23 42 36 39 31 37 43 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 10 7 9 10 12 15 8 11 13 14 18 5 7 9 14 16 6 8 17 18 19 20 2.028352 1.904673 2.007862 1.773735 1.771742 1.858564 1.779428 1.775846 2.046170 2.025566 1.776178 1.984749 2.094145 1.883409 1.762888 1.791475 2.252119 1.791296 1.968475 1.794385 0.978524 2.028402 1.904989 2.008442 1.773756 1.771747 1.858747 1.779437 1.775859 2.046401 2.025603 1.776234 1.985153 2.094357 1.883673 1.762921 1.791492 2.252410 1.791313 1.968813 1.794402 0.978576 24 23 23 22 23 22 21 22 24 24 22 23 25 23 22 23 27 22 23 23 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 W W W W O O O O O O O O O O O O O O O H 2.2313 2.2110 2.2850 2.1087 -0.8938 -0.9504 -1.0423 -0.9838 -0.9984 -0.8650 -0.9120 -0.8903 -0.9043 -0.9959 -0.8929 -0.8900 -0.9498 -1.0363 -0.9378 0.3071 2.1444 2.1445 2.1335 2.1517 1.9484 1.9413 1.9334 1.9350 1.9358 1.8794 1.9468 1.9486 1.9489 1.9260 1.9486 1.9530 1.9414 1.9322 1.9380 0.5775 6.1643 6.1815 6.1628 6.2052 4.9156 4.9810 5.0770 5.0184 5.0302 4.9545 4.9356 4.9115 4.9250 5.0409 4.9136 4.9050 4.9804 5.0717 4.9725 0.1154 3.4331 3.4354 3.3912 3.5071 0.0298 0.0280 0.0320 0.0304 0.0325 0.0311 0.0296 0.0302 0.0304 0.0290 0.0306 0.0319 0.0280 0.0323 0.0273 0.0000 14.0268 14.0276 14.0276 14.0273 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 17 18 19 20 W W W W O O O O O O O O O O O O O O O H 2.394940 2.397906 2.410358 2.354361 -0.955769 -1.019779 -1.022474 -1.038845 -1.022220 -0.661938 -0.975040 -0.952855 -0.966538 -1.009559 -0.955236 -0.935670 -1.019451 -1.054389 -1.020831 0.053030 1.916381 1.927076 1.906529 1.912084 -0.879690 -0.925269 -0.770279 -0.895759 -0.870153 -0.883416 -0.876558 -0.846030 -0.863043 -0.763096 -0.842285 -0.829289 -0.925008 -0.854738 -0.951638 0.314181 0.603305 2.002421 2.155682 1.974171 -0.936331 -0.917933 -0.606988 -0.939642 -0.727889 -0.636376 -0.884162 -0.509280 -0.874254 -0.835975 -0.507204 -0.859391 -0.920302 -0.919815 -0.956215 0.296178 -14.54554388 -49.05301141 -122.20155661 132.48015403 86.55900015 -9.89707748 -4.47979496 268.29575798 -305.21984593 -354.85475813 -125.4127 163.8009 -18.6538 -164.4017 -36.8625 -181.5297 Feb13-2024 09:48:18 Nodes: 1 Procs: 1 Feb13-2024 09:48:19 Nodes: 1 Procs: 1 0 Feb13-2024 09:48:20 Nodes: 1 Procs: 1 Feb13-2024 09:48:21 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb13-2024 09:48:22 Nodes: 1 Procs: 1 Feb13-2024 09:48:22 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Feb13-2024 09:48:24 Nodes: 1 Procs: 28 *** (NO TITLE) *** -5 -6.67108410 -6.67109473 GEOMETRY CONVERGED