ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jan11-2024 16:19:36 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 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 Jan11-2024 16:19:36 Nodes: 1 Procs: 1 Jan11-2024 16:19:37 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jan11-2024 16:19:37 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.01 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 Jan11-2024 16:19:36 Nodes: 1 Procs: 1 Jan11-2024 16:19:37 Nodes: 1 Procs: 1 0 Jan11-2024 16:19:37 Nodes: 1 Procs: 1 Jan11-2024 16:19:37 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jan11-2024 16:19:38 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) 1.19 0.03 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 Jan11-2024 16:19:36 Nodes: 1 Procs: 1 Jan11-2024 16:19:37 Nodes: 1 Procs: 1 0 Jan11-2024 16:19:37 Nodes: 1 Procs: 1 Jan11-2024 16:19:37 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jan11-2024 16:19:38 Nodes: 1 Procs: 1 Jan11-2024 16:19:38 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jan11-2024 16:19:40 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 711.5140000000004 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183.490545 190.955661 206.834507 227.714188 243.386637 244.809262 254.435929 266.038856 316.686352 317.542004 324.470590 352.449859 357.471188 660.571320 665.675795 736.956735 742.561444 777.576413 833.562068 918.342890 918.688167 919.259304 976.491766 979.652884 992.625046 3624.676803 3625.229229 247.027295 614.904404 494.668308 191.233368 167.977499 380.314330 1.795049 1076.436239 546.640564 1735.541581 569.310346 1608.949888 727.994400 2763.513146 8.000590 860.041104 67.390944 736.889750 90.202352 790.597511 139.224220 92.327495 34.191580 203.459083 336.483743 6960.151522 510.587257 988.994356 488.905660 11479.919906 3979.722944 132.979777 2552.017526 2269.843108 8.900495 547.881031 71.038398 542.271148 355.053373 -4.548128 -8.882461 -6.371485 -2.398117 -1.721351 -3.544353 0.031536 32.457897 17.696608 60.723134 23.198431 66.444483 33.482648 132.273286 0.414785 49.089360 4.111273 45.217696 5.752735 52.720386 11.051525 7.348696 2.780818 17.974321 30.149714 1152.435103 85.194353 182.689621 90.998772 2237.484350 831.512635 30.610367 587.665027 523.012350 2.178516 134.535394 17.674879 492.678779 322.631811 -73.453 -57.630 -51.386 -50.030 -40.883 -37.181 59.263 94.793 75.736 97.453 82.280 101.994 -0.032 -0.047 -0.014 0.016 -0.010 0.037 -0.064 0.022 -0.078 -0.016 -0.037 0.024 -0.020 0.079 0.014 -0.042 -0.017 -0.042 5.336 8.700 6.230 2.226 1.717 3.623 0.00277638 0.00607195 0.00950772 0.01671768 0.01408024 0.02553795 20.889199 17.855693 43.800502 46.514714 54.956755 64.869015 1.000000 298.150000 2874.3073 20983.0409 22433.3910 1 NOSYM 298.15 45.577 35.558 64.724 145.858 0.889 0.889 41.460 43.237 2.981 2.981 52.895 58.856 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.7693,1.8414,12.3097;4.2085,5.017,11.1515;4.2642,8.2914,12.8209;3.5929,5.6211,9.6534;5.7728,4.3626,10.8145;4.2699,.9791,12.3346;2.1427,1.857,13.9212;4.4133,6.442,12.3788;3.5935,9.1679,11.4877;5.922,9.0982,13.2131;3.179,8.4525,14.1573;3.0543,3.6436,11.7541;1.6217,.8849,11.1605;.6678,.8556,11.3898;6.195,9.1438,14.1547;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 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 -8.762 -8.582 -8.533 -8.448 -8.340 -8.166 -8.134 -7.633 -7.597 -7.589 -3.519 -3.247 -2.858 -2.659 -2.383 -2.366 -1.993 -1.736 -1.335 -1.055 A A A A A A A A A A A A A A A A A A A A 0.00000000016362 0.00010005325282 0.00013192504012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 74 74 74 8 8 8 8 8 8 8 8 8 8 1 1 2.769331 1.841355 12.309705 4.208536 5.016956 11.151531 4.264215 8.291430 12.820863 3.592923 5.621122 9.653428 5.772797 4.362645 10.814501 4.269872 0.979134 12.334602 2.142662 1.856986 13.921209 4.413342 6.442014 12.378754 3.593521 9.167873 11.487682 5.922010 9.098213 13.213117 3.179024 8.452485 14.157318 3.054292 3.643596 11.754063 1.621698 0.884939 11.160462 0.667761 0.855570 11.389767 6.195023 9.143820 14.154732 1 3 -3 2.769331 1.841355 12.309705 Rho 0.4361416E+07 3,-3 2 3 -3 4.208536 5.016956 11.151531 Rho 0.4361415E+07 3,-3 3 3 -3 4.264215 8.291430 12.820863 Rho 0.4361416E+07 3,-3 4 3 -3 3.592923 5.621122 9.653428 Rho 0.3193915E+03 3,-3 5 3 -3 5.772797 4.362645 10.814501 Rho 0.3193907E+03 3,-3 6 3 -3 4.269872 0.979134 12.334602 Rho 0.3193776E+03 3,-3 7 3 -3 2.142662 1.856986 13.921209 Rho 0.3193838E+03 3,-3 8 3 -3 4.413342 6.442014 12.378754 Rho 0.3187705E+03 3,-3 9 3 -3 3.593521 9.167873 11.487682 Rho 0.3193776E+03 3,-3 10 3 -3 5.922010 9.098213 13.213117 Rho 0.3187167E+03 3,-3 11 3 -3 3.179024 8.452485 14.157318 Rho 0.3193843E+03 3,-3 12 3 -3 3.054292 3.643596 11.754063 Rho 0.3187721E+03 3,-3 13 3 -3 1.621698 0.884939 11.160462 Rho 0.3187170E+03 3,-3 14 3 -3 0.667761 0.855570 11.389767 Rho 0.4518556E+00 3,-3 15 3 -3 6.195023 9.143820 14.154732 Rho 0.4519889E+00 3,-3 16 3 -1 2.135708 1.337558 11.716360 Rho 0.1650820E+00 |GRAD(Rho)| 0.2015298E-15 GRAD(Rho)x 0.5439984E-16 GRAD(Rho)y -0.1031889E-15 GRAD(Rho)z -0.1643379E-15 Laplacian 0.6370628E+00 (-1/4)Del**2(Rho)) -0.1592657E+00 Diamond 0.1474998E+01 Metallicity 0.5373578E+01 Ellipticity 0.1057621E+00 Gb(Abramov) 0.2488149E+00 Vb(Abramov) -0.3383641E+00 Hb(Abramov) -0.8954922E-01 Ex_ueg -0.6688333E-01 Ec_ueg -0.9415866E-02 Delta_ex -0.7028815E-01 Delta_ec 0.1619383E-01 Delta_et -0.2193868E+00 Pxc 0.7103258E+01 Qxc -0.4340426E+01 3,-1 17 3 -1 2.431422 1.848686 13.185077 Rho 0.2493260E+00 |GRAD(Rho)| 0.1158929E-14 GRAD(Rho)x 0.4558528E-15 GRAD(Rho)y -0.2455464E-16 GRAD(Rho)z -0.1065229E-14 Laplacian 0.8932254E+00 (-1/4)Del**2(Rho)) -0.2233063E+00 Diamond 0.3329486E+01 Metallicity 0.7619585E+01 Ellipticity 0.1403328E-01 Gb(Abramov) 0.4324545E+00 Vb(Abramov) -0.6416027E+00 Hb(Abramov) -0.2091482E+00 Ex_ueg -0.1158978E+00 Ec_ueg -0.1508617E-01 Delta_ex -0.1091136E+00 Delta_ec 0.1970740E-01 Delta_et -0.2742047E+00 Pxc 0.7682385E+01 Qxc -0.5536682E+01 3,-1 18 3 -1 3.583167 1.372999 12.325778 Rho 0.2483518E+00 |GRAD(Rho)| 0.3504390E-15 GRAD(Rho)x 0.3063955E-15 GRAD(Rho)y -0.8098990E-16 GRAD(Rho)z 0.1495657E-15 Laplacian 0.8860025E+00 (-1/4)Del**2(Rho)) -0.2215006E+00 Diamond 0.3277655E+01 Metallicity 0.7631741E+01 Ellipticity 0.1532603E-01 Gb(Abramov) 0.4294063E+00 Vb(Abramov) -0.6373120E+00 Hb(Abramov) -0.2079057E+00 Ex_ueg -0.1152944E+00 Ec_ueg -0.1501836E-01 Delta_ex -0.1080727E+00 Delta_ec 0.1948587E-01 Delta_et -0.2707031E+00 Pxc 0.7676896E+01 Qxc -0.5546208E+01 3,-1 19 3 -1 5.057464 4.662589 10.966059 Rho 0.2498256E+00 |GRAD(Rho)| 0.5037828E-15 GRAD(Rho)x 0.8164042E-16 GRAD(Rho)y -0.6705790E-16 GRAD(Rho)z 0.4925802E-15 Laplacian 0.8898730E+00 (-1/4)Del**2(Rho)) -0.2224683E+00 Diamond 0.3321603E+01 Metallicity 0.7673852E+01 Ellipticity 0.1239456E-01 Gb(Abramov) 0.4328436E+00 Vb(Abramov) -0.6432189E+00 Hb(Abramov) -0.2103753E+00 Ex_ueg -0.1162076E+00 Ec_ueg -0.1512097E-01 Delta_ex -0.1087440E+00 Delta_ec 0.1959106E-01 Delta_et -0.2724607E+00 Pxc 0.7685190E+01 Qxc -0.5550694E+01 3,-1 20 3 -1 4.314256 5.785137 11.796884 Rho 0.1552957E+00 |GRAD(Rho)| 0.4503641E-15 GRAD(Rho)x 0.6542482E-17 GRAD(Rho)y 0.4469623E-15 GRAD(Rho)z -0.5486063E-16 Laplacian 0.6612941E+00 (-1/4)Del**2(Rho)) -0.1653235E+00 Diamond 0.1406081E+01 Metallicity 0.4675387E+01 Ellipticity 0.1276690E-01 Gb(Abramov) 0.2390409E+00 Vb(Abramov) -0.3127583E+00 Hb(Abramov) -0.7371740E-01 Ex_ueg -0.6164970E-01 Ec_ueg -0.8783372E-02 Delta_ex -0.7171151E-01 Delta_ec 0.1678573E-01 Delta_et -0.2248772E+00 Pxc 0.7018910E+01 Qxc -0.4272172E+01 3,-1 21 3 -1 4.339157 7.308949 12.574656 Rho 0.1487687E+00 |GRAD(Rho)| 0.5975989E-14 GRAD(Rho)x -0.4040347E-15 GRAD(Rho)y 0.5743778E-14 GRAD(Rho)z 0.1599442E-14 Laplacian 0.6394400E+00 (-1/4)Del**2(Rho)) -0.1598600E+00 Diamond 0.1294310E+01 Metallicity 0.4501244E+01 Ellipticity 0.1491243E-01 Gb(Abramov) 0.2265015E+00 Vb(Abramov) -0.2931430E+00 Hb(Abramov) -0.6664149E-01 Ex_ueg -0.5821932E-01 Ec_ueg -0.8364739E-02 Delta_ex -0.6864422E-01 Delta_ec 0.1645958E-01 Delta_et -0.2193181E+00 Pxc 0.6960088E+01 Qxc -0.4170473E+01 3,-1 22 3 -1 2.932902 2.798566 12.012225 Rho 0.1488194E+00 |GRAD(Rho)| 0.4281026E-15 GRAD(Rho)x 0.5048316E-17 GRAD(Rho)y -0.3499534E-15 GRAD(Rho)z -0.2465340E-15 Laplacian 0.6391719E+00 (-1/4)Del**2(Rho)) -0.1597930E+00 Diamond 0.1293998E+01 Metallicity 0.4505691E+01 Ellipticity 0.1416665E-01 Gb(Abramov) 0.2265250E+00 Vb(Abramov) -0.2932569E+00 Hb(Abramov) -0.6673198E-01 Ex_ueg -0.5824578E-01 Ec_ueg -0.8367982E-02 Delta_ex -0.6861815E-01 Delta_ec 0.1644592E-01 Delta_et -0.2191349E+00 Pxc 0.6960553E+01 Qxc -0.4172350E+01 3,-1 23 3 -1 3.673624 8.380081 13.544601 Rho 0.2493639E+00 |GRAD(Rho)| 0.1081446E-14 GRAD(Rho)x 0.8648681E-15 GRAD(Rho)y -0.1932048E-15 GRAD(Rho)z -0.6198384E-15 Laplacian 0.8934003E+00 (-1/4)Del**2(Rho)) -0.2233501E+00 Diamond 0.3330909E+01 Metallicity 0.7620024E+01 Ellipticity 0.1399735E-01 Gb(Abramov) 0.4325555E+00 Vb(Abramov) -0.6417610E+00 Hb(Abramov) -0.2092055E+00 Ex_ueg -0.1159213E+00 Ec_ueg -0.1508881E-01 Delta_ex -0.1091401E+00 Delta_ec 0.1971181E-01 Delta_et -0.2742739E+00 Pxc 0.7682598E+01 Qxc -0.5536788E+01 3,-1 24 3 -1 3.898329 8.767821 12.099022 Rho 0.2484045E+00 |GRAD(Rho)| 0.2407017E-14 GRAD(Rho)x -0.1238159E-14 GRAD(Rho)y 0.1033895E-14 GRAD(Rho)z -0.1786548E-14 Laplacian 0.8861086E+00 (-1/4)Del**2(Rho)) -0.2215272E+00 Diamond 0.3279147E+01 Metallicity 0.7633526E+01 Ellipticity 0.1529810E-01 Gb(Abramov) 0.4295237E+00 Vb(Abramov) -0.6375202E+00 Hb(Abramov) -0.2079965E+00 Ex_ueg -0.1153270E+00 Ec_ueg -0.1502202E-01 Delta_ex -0.1080930E+00 Delta_ec 0.1948933E-01 Delta_et -0.2707637E+00 Pxc 0.7677194E+01 Qxc -0.5546262E+01 3,-1 25 3 -1 5.141368 8.717477 13.058686 Rho 0.1650451E+00 |GRAD(Rho)| 0.9429732E-15 GRAD(Rho)x 0.7394259E-16 GRAD(Rho)y 0.9347585E-15 GRAD(Rho)z 0.9978726E-16 Laplacian 0.6367725E+00 (-1/4)Del**2(Rho)) -0.1591931E+00 Diamond 0.1474011E+01 Metallicity 0.5374029E+01 Ellipticity 0.1058238E+00 Gb(Abramov) 0.2487135E+00 Vb(Abramov) -0.3382339E+00 Hb(Abramov) -0.8952039E-01 Ex_ueg -0.6686344E-01 Ec_ueg -0.9413475E-02 Delta_ex -0.7025294E-01 Delta_ec 0.1618862E-01 Delta_et -0.2193131E+00 Pxc 0.7102949E+01 Qxc -0.4339649E+01 3,-1 26 3 -1 3.602710 4.276304 11.472081 Rho 0.1550685E+00 |GRAD(Rho)| 0.3404906E-15 GRAD(Rho)x -0.2682587E-15 GRAD(Rho)y -0.1949667E-15 GRAD(Rho)z 0.7719519E-16 Laplacian 0.6599681E+00 (-1/4)Del**2(Rho)) -0.1649920E+00 Diamond 0.1400244E+01 Metallicity 0.4673362E+01 Ellipticity 0.1323055E-01 Gb(Abramov) 0.2385059E+00 Vb(Abramov) -0.3120198E+00 Hb(Abramov) -0.7351389E-01 Ex_ueg -0.6152946E-01 Ec_ueg -0.8768755E-02 Delta_ex -0.7153663E-01 Delta_ec 0.1674879E-01 Delta_et -0.2243153E+00 Pxc 0.7016898E+01 Qxc -0.4271152E+01 3,-1 27 3 -1 3.876525 5.343997 10.337037 Rho 0.2498768E+00 |GRAD(Rho)| 0.2497683E-14 GRAD(Rho)x 0.1088864E-14 GRAD(Rho)y -0.1019638E-14 GRAD(Rho)z 0.2003280E-14 Laplacian 0.8897539E+00 (-1/4)Del**2(Rho)) -0.2224385E+00 Diamond 0.3321938E+01 Metallicity 0.7677501E+01 Ellipticity 0.1245049E-01 Gb(Abramov) 0.4329209E+00 Vb(Abramov) -0.6434034E+00 Hb(Abramov) -0.2104824E+00 Ex_ueg -0.1162393E+00 Ec_ueg -0.1512454E-01 Delta_ex -0.1087351E+00 Delta_ec 0.1958687E-01 Delta_et -0.2724024E+00 Pxc 0.7685478E+01 Qxc -0.5551425E+01 3,-1 28 3 -1 0.880300 0.864343 11.341916 Rho 0.3292535E+00 |GRAD(Rho)| 0.8630821E-10 GRAD(Rho)x 0.5824264E-10 GRAD(Rho)y 0.4204197E-10 GRAD(Rho)z 0.4784741E-10 Laplacian -0.1762488E+01 (-1/4)Del**2(Rho)) 0.4406220E+00 Diamond 0.6338375E+01 Metallicity -0.6138152E+01 Ellipticity 0.2653003E-02 Gb(Abramov) 0.1570195E+00 Vb(Abramov) -0.7546610E+00 Hb(Abramov) -0.5976415E+00 Ex_ueg -0.1679161E+00 Ec_ueg -0.2082789E-01 Delta_ex 0.1776117E+00 Delta_ec 0.6127117E-01 Delta_et -0.1472378E+01 Pxc 0.8062079E+01 Qxc 0.2898782E+01 3,-1 29 3 -1 6.131163 9.131811 13.946621 Rho 0.3293508E+00 |GRAD(Rho)| 0.2171999E-14 GRAD(Rho)x 0.3872988E-15 GRAD(Rho)y -0.2056707E-14 GRAD(Rho)z -0.5809782E-15 Laplacian -0.1763210E+01 (-1/4)Del**2(Rho)) 0.4408026E+00 Diamond 0.6343551E+01 Metallicity -0.6138659E+01 Ellipticity 0.2632403E-02 Gb(Abramov) 0.1571211E+00 Vb(Abramov) -0.7550448E+00 Hb(Abramov) -0.5979237E+00 Ex_ueg -0.1679822E+00 Ec_ueg -0.2083509E-01 Delta_ex 0.1777039E+00 Delta_ec 0.6129839E-01 Delta_et -0.1473203E+01 Pxc 0.8062466E+01 Qxc 0.2898998E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 18 17 22 16 27 19 20 26 21 24 25 23 29 28 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 1.730800 1.729134 1.907358 1.884822 1.728672 1.728764 1.891775 1.892470 1.907365 1.730709 1.884953 1.729072 0.981455 0.981550 1.730872 1.729203 1.907565 1.886075 1.728742 1.728833 1.891998 1.892695 1.907559 1.730782 1.886204 1.729141 0.981688 0.981780 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 W W W O O O O O O O O O O H H 2.4612 2.5080 2.4617 -0.7556 -0.7562 -0.7626 -0.7620 -1.0275 -0.7624 -0.7553 -0.7620 -1.0278 -0.7549 0.3477 0.3476 2.0873 2.0653 2.0874 1.9756 1.9755 1.9736 1.9740 1.9339 1.9737 1.8887 1.9740 1.9340 1.8888 0.5599 0.5599 6.1071 6.0949 6.1069 4.7415 4.7422 4.7511 4.7497 5.0636 4.7508 4.8333 4.7496 5.0638 4.8328 0.0925 0.0925 3.3189 3.3059 3.3186 0.0385 0.0385 0.0379 0.0384 0.0299 0.0379 0.0332 0.0384 0.0300 0.0333 0.0000 0.0000 14.0255 14.0259 14.0255 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 W W W O O O O O O O O O O H H 2.454138 2.460303 2.454560 -0.779120 -0.779932 -0.790130 -0.784430 -0.942259 -0.789685 -0.533195 -0.784388 -0.942480 -0.532977 0.144838 0.144757 1.950867 1.972976 1.951307 -0.655854 -0.657021 -0.656177 -0.665453 -0.694578 -0.655654 -0.698445 -0.665324 -0.695027 -0.697783 0.433035 0.433130 -1.779770 1.809346 0.084269 -0.598877 -0.593441 0.279745 0.295403 -0.218317 -0.202645 -0.262531 -0.168869 0.305059 0.117022 0.492484 0.441123 -1.46468001 -0.21158578 2.72743429 3.10305557 -14.19357390 25.21124939 8.79448182 -33.12340809 32.02942328 47.31698198 -94.8309 102.4506 -30.8606 -91.4917 -1.7869 -116.5195 Jan11-2024 16:19:36 Nodes: 1 Procs: 1 Jan11-2024 16:19:37 Nodes: 1 Procs: 1 0 Jan11-2024 16:19:37 Nodes: 1 Procs: 1 Jan11-2024 16:19:37 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jan11-2024 16:19:38 Nodes: 1 Procs: 1 Jan11-2024 16:19:38 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jan11-2024 16:19:40 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -4.28199691 -4.28203386 -4.28200682 -4.28200677 -4.28200712 -4.28200128 -4.28200905 -4.28201151 -4.28201316 -4.28201101 -4.28201016 -4.28201095 -4.28202515 -4.28201402 -4.28201283 GEOMETRY CONVERGED