ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 21:17:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.02 0.42 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 Mar13-2024 21:17:16 Nodes: 1 Procs: 1 Mar13-2024 21:17:16 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 21:17:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 1.43 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 Mar13-2024 21:17:16 Nodes: 1 Procs: 1 Mar13-2024 21:17:16 Nodes: 1 Procs: 1 0 Mar13-2024 21:17:16 Nodes: 1 Procs: 1 Mar13-2024 21:17:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 21:17:19 Hydrogen (TZP) kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.52 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 Mar13-2024 21:17:16 Nodes: 1 Procs: 1 Mar13-2024 21:17:16 Nodes: 1 Procs: 1 0 Mar13-2024 21:17:16 Nodes: 1 Procs: 1 Mar13-2024 21:17:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar13-2024 21:17:19 Nodes: 1 Procs: 1 Mar13-2024 21:17:19 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 21:17:20 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 695.5146000000002 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AuxInfo=1/1/N:7;11;1;2;5;8;9;10;12;6;3;4/rA:14nOOWWOWOO1O1O1OO1HH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;s11;/rC:-2.4546,-.6366,-1.0173;-.9565,1.8087,-.2711;-2.6738,1.1553,-.4554;-1.0155,-1.8183,-1.3101;.4878,-.7892,-1.0394;.819,1.0529,-.5034;-1.0773,-3.3684,-.3356;1.6996,1.8963,-1.7033;1.7553,1.1502,.9246;-3.4318,2.0217,-1.6926;-3.6326,1.3427,1.0844;-1.037,-2.3558,-2.9157;-.9773,-3.3482,.6481;-4.4739,1.8528,1.166;/R:/0/N:7,12,11,10,8,9,1,5,2,4,3,6/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 7 7 CONVERGED -3.57139113 0.00064612 0.00100000 T 0.00025696 0.00066667 T 0.00064612 0.00025696 0.00521582 0.01000000 T 0.00234680 0.00666667 T NOSYM 2 O O W W O W O O O O O O H H 15.99491400 15.99491400 183.95093200 183.95093200 15.99491400 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.000000 298.150000 6559.0607 6711.7369 11892.8352 1 NOSYM 298.15 45.509 34.614 47.941 128.065 0.889 0.889 36.319 38.096 2.981 2.981 40.748 46.709 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0.2946319E-16 GRAD(Rho)z 0.1925475E-16 Laplacian 0.7237184E+00 (-1/4)Del**2(Rho)) -0.1809296E+00 Diamond 0.1768521E+01 Metallicity 0.5262016E+01 Ellipticity 0.1901569E-01 Gb(Abramov) 0.2792955E+00 Vb(Abramov) -0.3776613E+00 Hb(Abramov) -0.9836587E-01 Ex_ueg -0.7283474E-01 Ec_ueg -0.1012691E-01 Delta_ex -0.8079996E-01 Delta_ec 0.1751190E-01 Delta_et -0.2374655E+00 Pxc 0.7192195E+01 Qxc -0.4614003E+01 3,-1 21 3 -1 -0.129814 1.442598 -0.382559 Rho 0.1349453E+00 |GRAD(Rho)| 0.1543127E-15 GRAD(Rho)x -0.1353355E-15 GRAD(Rho)y 0.7386127E-16 GRAD(Rho)z 0.6420510E-17 Laplacian 0.5847892E+00 (-1/4)Del**2(Rho)) -0.1461973E+00 Diamond 0.1049088E+01 Metallicity 0.4183535E+01 Ellipticity 0.2360583E-01 Gb(Abramov) 0.1994018E+00 Vb(Abramov) -0.2526062E+00 Hb(Abramov) -0.5320447E-01 Ex_ueg -0.5112053E-01 Ec_ueg -0.7486877E-02 Delta_ex -0.6126236E-01 Delta_ec 0.1533719E-01 Delta_et -0.2012165E+00 Pxc 0.6828018E+01 Qxc -0.3994367E+01 3,-1 22 3 -1 -2.544014 0.200252 -0.753052 Rho 0.1561909E+00 |GRAD(Rho)| 0.4916990E-15 GRAD(Rho)x 0.4723395E-16 GRAD(Rho)y 0.4600541E-15 GRAD(Rho)z 0.1669942E-15 Laplacian 0.6544699E+00 (-1/4)Del**2(Rho)) -0.1636175E+00 Diamond 0.1401366E+01 Metallicity 0.4769612E+01 Ellipticity 0.2129494E-01 Gb(Abramov) 0.2391436E+00 Vb(Abramov) -0.3146698E+00 Hb(Abramov) -0.7552615E-01 Ex_ueg -0.6212400E-01 Ec_ueg -0.8840992E-02 Delta_ex -0.7107361E-01 Delta_ec 0.1659124E-01 Delta_et -0.2224504E+00 Pxc 0.7026813E+01 Qxc -0.4283803E+01 3,-1 23 3 -1 0.630966 0.075807 -0.785414 Rho 0.1337259E+00 |GRAD(Rho)| 0.2121484E-15 GRAD(Rho)x -0.4078633E-16 GRAD(Rho)y -0.2079771E-15 GRAD(Rho)z -0.9432559E-17 Laplacian 0.5800884E+00 (-1/4)Del**2(Rho)) -0.1450221E+00 Diamond 0.1031766E+01 Metallicity 0.4154113E+01 Ellipticity 0.2388753E-01 Gb(Abramov) 0.1970878E+00 Vb(Abramov) -0.2491534E+00 Hb(Abramov) -0.5206567E-01 Ex_ueg -0.5050556E-01 Ec_ueg -0.7410026E-02 Delta_ex -0.6066452E-01 Delta_ec 0.1529681E-01 Delta_et -0.2004938E+00 Pxc 0.6815841E+01 Qxc -0.3965828E+01 3,-1 24 3 -1 -0.217052 -1.256449 -1.162345 Rho 0.1780037E+00 |GRAD(Rho)| 0.8669928E-15 GRAD(Rho)x -0.3610935E-15 GRAD(Rho)y -0.7802732E-15 GRAD(Rho)z -0.1116322E-15 Laplacian 0.7378067E+00 (-1/4)Del**2(Rho)) -0.1844517E+00 Diamond 0.1837288E+01 Metallicity 0.5260805E+01 Ellipticity 0.2300223E-01 Gb(Abramov) 0.2846952E+00 Vb(Abramov) -0.3849387E+00 Hb(Abramov) -0.1002435E+00 Ex_ueg -0.7395321E-01 Ec_ueg -0.1025965E-01 Delta_ex -0.8268464E-01 Delta_ec 0.1793264E-01 Delta_et -0.2438615E+00 Pxc 0.7208160E+01 Qxc -0.4610846E+01 3,-1 25 3 -1 -3.086557 1.627598 -1.129808 Rho 0.2773025E+00 |GRAD(Rho)| 0.7539350E-15 GRAD(Rho)x 0.5112013E-15 GRAD(Rho)y -0.3236343E-15 GRAD(Rho)z 0.4498355E-15 Laplacian 0.9649995E+00 (-1/4)Del**2(Rho)) -0.2412499E+00 Diamond 0.4109325E+01 Metallicity 0.8420589E+01 Ellipticity 0.1909739E-02 Gb(Abramov) 0.4994109E+00 Vb(Abramov) -0.7575720E+00 Hb(Abramov) -0.2581610E+00 Ex_ueg -0.1335540E+00 Ec_ueg -0.1705582E-01 Delta_ex -0.1213217E+00 Delta_ec 0.2076472E-01 Delta_et -0.2901680E+00 Pxc 0.7830405E+01 Qxc -0.5842684E+01 3,-1 26 3 -1 -1.043447 -2.630716 -0.762001 Rho 0.1889603E+00 |GRAD(Rho)| 0.7518814E-16 GRAD(Rho)x -0.5470139E-17 GRAD(Rho)y 0.7426785E-17 GRAD(Rho)z -0.7462021E-16 Laplacian 0.7127474E+00 (-1/4)Del**2(Rho)) -0.1781869E+00 Diamond 0.1938401E+01 Metallicity 0.6015825E+01 Ellipticity 0.1307542E+00 Gb(Abramov) 0.2974481E+00 Vb(Abramov) -0.4167093E+00 Hb(Abramov) -0.1192612E+00 Ex_ueg -0.8008403E-01 Ec_ueg -0.1098266E-01 Delta_ex -0.8131953E-01 Delta_ec 0.1746338E-01 Delta_et -0.2402370E+00 Pxc 0.7291863E+01 Qxc -0.4656575E+01 3,-1 27 3 -1 -1.026971 -2.111042 -2.184887 Rho 0.2751209E+00 |GRAD(Rho)| 0.1502041E-15 GRAD(Rho)x 0.3270564E-16 GRAD(Rho)y 0.2168404E-17 GRAD(Rho)z 0.1465841E-15 Laplacian 0.9470617E+00 (-1/4)Del**2(Rho)) -0.2367654E+00 Diamond 0.3974923E+01 Metallicity 0.8467868E+01 Ellipticity 0.4305322E-02 Gb(Abramov) 0.4919934E+00 Vb(Abramov) -0.7472213E+00 Hb(Abramov) -0.2552279E+00 Ex_ueg -0.1321549E+00 Ec_ueg -0.1690068E-01 Delta_ex -0.1187301E+00 Delta_ec 0.2027276E-01 Delta_et -0.2824799E+00 Pxc 0.7819499E+01 Qxc -0.5856631E+01 3,-1 28 3 -1 -4.292995 1.743950 1.145132 Rho 0.3197092E+00 |GRAD(Rho)| 0.1391886E-13 GRAD(Rho)x 0.3254244E-14 GRAD(Rho)y -0.2171477E-14 GRAD(Rho)z -0.1335774E-13 Laplacian -0.1825681E+01 (-1/4)Del**2(Rho)) 0.4564202E+00 Diamond 0.6338251E+01 Metallicity -0.5642180E+01 Ellipticity 0.3966135E-02 Gb(Abramov) 0.1249207E+00 Vb(Abramov) -0.7062615E+00 Hb(Abramov) -0.5813409E+00 Ex_ueg -0.1614576E+00 Ec_ueg -0.2012362E-01 Delta_ex 0.1818697E+00 Delta_ec 0.6346779E-01 Delta_et -0.1506856E+01 Pxc 0.8023291E+01 Qxc 0.2865543E+01 3,-1 29 3 -1 -0.998424 -3.347802 0.435554 Rho 0.3180826E+00 |GRAD(Rho)| 0.4419164E-15 GRAD(Rho)x 0.1026021E-15 GRAD(Rho)y 0.2091750E-15 GRAD(Rho)z 0.3755113E-15 Laplacian -0.1787273E+01 (-1/4)Del**2(Rho)) 0.4468182E+00 Diamond 0.6155874E+01 Metallicity -0.5714639E+01 Ellipticity 0.5780441E-02 Gb(Abramov) 0.1276886E+00 Vb(Abramov) -0.7021955E+00 Hb(Abramov) -0.5745068E+00 Ex_ueg -0.1603633E+00 Ec_ueg -0.2000410E-01 Delta_ex 0.1777283E+00 Delta_ec 0.6205988E-01 Delta_et -0.1470605E+01 Pxc 0.8016521E+01 Qxc 0.2863819E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 22 17 20 21 25 19 24 26 27 23 18 16 29 28 1 1 2 2 3 3 4 4 4 5 6 6 7 11 3 4 3 6 10 11 5 7 12 6 8 9 13 14 1.890639 1.884977 1.846658 1.943556 1.689993 1.823584 1.841832 1.832020 1.693259 1.946820 1.710747 1.710347 0.988970 0.987204 1.890881 1.885224 1.846908 1.943816 1.689998 1.825283 1.842068 1.833518 1.693270 1.947065 1.710853 1.710474 0.989365 0.987524 23 23 22 23 21 23 22 22 21 23 21 21 16 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O W W O W O O O O O O H H -0.9534 -0.9510 2.7056 2.6818 -0.9527 2.5202 -0.6439 -0.6578 -0.6560 -0.5988 -0.6289 -0.5937 0.3676 0.3611 1.9465 1.9468 2.0409 2.0524 1.9476 2.0564 1.8963 1.9855 1.9860 1.9982 1.8957 1.9970 0.5478 0.5537 4.9710 4.9673 6.0514 6.0522 4.9682 6.0784 4.7111 4.6303 4.6280 4.5542 4.6991 4.5513 0.0846 0.0852 0.0359 0.0370 3.1759 3.1875 0.0369 3.3196 0.0365 0.0419 0.0420 0.0464 0.0341 0.0454 0.0000 0.0000 0.0000 0.0000 14.0261 14.0261 0.0000 14.0253 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 O O W W O W O O O O O O H H -0.855061 -0.860856 2.568289 2.562682 -0.859504 2.488607 -0.437502 -0.682863 -0.679454 -0.605616 -0.429974 -0.608465 0.195469 0.204248 -0.624008 -0.649040 2.023241 2.015760 -0.651920 1.996839 -0.547139 -0.533584 -0.527361 -0.453036 -0.557459 -0.437119 0.457452 0.487372 -0.418090 -0.623287 1.413505 1.548234 -0.648614 2.160456 -0.384433 -0.545096 -0.527792 -0.253737 -0.356743 -0.293716 0.450981 0.478333 -18.37017964 -2.52855565 -0.82904244 18.56190737 28.41484722 -15.87590531 -6.08677205 1.10224552 2.56606530 -29.51709274 -95.4378 78.2410 0.6699 -70.0447 -10.6109 -97.1825 Mar13-2024 21:17:16 Nodes: 1 Procs: 1 Mar13-2024 21:17:16 Nodes: 1 Procs: 1 0 Mar13-2024 21:17:16 Nodes: 1 Procs: 1 Mar13-2024 21:17:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar13-2024 21:17:19 Nodes: 1 Procs: 1 Mar13-2024 21:17:19 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar13-2024 21:17:20 Nodes: 1 Procs: 24 *** (NO TITLE) *** 2 -3.56959940 -3.57044728 -3.57067472 -3.57106592 -3.57110640 -3.57136210 -3.57139113 GEOMETRY CONVERGED