ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 19:04:37 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.41 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 Mar07-2024 19:04:37 Nodes: 1 Procs: 1 Mar07-2024 19:04:37 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 19:04:38 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.05 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 Mar07-2024 19:04:37 Nodes: 1 Procs: 1 Mar07-2024 19:04:37 Nodes: 1 Procs: 1 0 Mar07-2024 19:04:38 Nodes: 1 Procs: 1 Mar07-2024 19:04:38 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 19:04:38 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 0.04 1.42 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 Mar07-2024 19:04:37 Nodes: 1 Procs: 1 Mar07-2024 19:04:37 Nodes: 1 Procs: 1 0 Mar07-2024 19:04:38 Nodes: 1 Procs: 1 Mar07-2024 19:04:38 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 19:04:38 Nodes: 1 Procs: 1 Mar07-2024 19:04:39 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 19:04:41 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 727.5134000000004 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A A A A A A A A A A A A A 0.00000000017505 0.00010950542834 0.00012024608861 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 8 1 3.936570 3.481311 7.128687 7.270208 3.895961 9.485998 4.723510 1.767575 9.761348 4.023825 2.675058 5.567767 8.447720 3.128380 8.411459 6.308171 2.503796 10.587261 3.602215 1.961000 11.113793 8.209531 4.438760 10.893636 2.370612 4.291457 7.235835 5.466786 3.158853 8.458236 6.764314 5.467692 8.743776 3.429777 1.972017 8.302285 5.017575 5.050179 6.802934 5.152215 0.065546 9.596742 5.717368 5.227213 7.526137 1 3 -3 3.936570 3.481311 7.128687 Rho 0.4361416E+07 3,-3 2 3 -3 7.270208 3.895961 9.485998 Rho 0.4361416E+07 3,-3 3 3 -3 4.723510 1.767575 9.761348 Rho 0.4361416E+07 3,-3 4 3 -3 4.023825 2.675058 5.567767 Rho 0.3192316E+03 3,-3 5 3 -3 8.447720 3.128380 8.411459 Rho 0.3191886E+03 3,-3 6 3 -3 6.308171 2.503796 10.587261 Rho 0.3189383E+03 3,-3 7 3 -3 3.602215 1.961000 11.113793 Rho 0.3192128E+03 3,-3 8 3 -3 8.209531 4.438760 10.893636 Rho 0.3191656E+03 3,-3 9 3 -3 2.370612 4.291457 7.235835 Rho 0.3192175E+03 3,-3 10 3 -3 5.466786 3.158853 8.458236 Rho 0.3188431E+03 3,-3 11 3 -3 6.764314 5.467692 8.743776 Rho 0.3190820E+03 3,-3 12 3 -3 3.429777 1.972017 8.302285 Rho 0.3189396E+03 3,-3 13 3 -3 5.017575 5.050179 6.802934 Rho 0.3187047E+03 3,-3 14 3 -3 5.152215 0.065546 9.596742 Rho 0.3192212E+03 3,-3 15 3 -3 5.717368 5.227213 7.526137 Rho 0.4165139E+00 3,-3 16 3 -1 4.047399 1.887444 8.981905 Rho 0.1392908E+00 |GRAD(Rho)| 0.1531385E-14 GRAD(Rho)x 0.1263272E-14 GRAD(Rho)y 0.2181161E-15 GRAD(Rho)z 0.8376817E-15 Laplacian 0.5127862E+00 (-1/4)Del**2(Rho)) -0.1281966E+00 Diamond 0.9670742E+00 Metallicity 0.5029762E+01 Ellipticity 0.8082995E-01 Gb(Abramov) 0.1929307E+00 Vb(Abramov) -0.2576649E+00 Hb(Abramov) -0.6473417E-01 Ex_ueg -0.5332713E-01 Ec_ueg -0.7761534E-02 Delta_ex -0.5425973E-01 Delta_ec 0.1357112E-01 Delta_et -0.1793886E+00 Pxc 0.6870694E+01 Qxc -0.3998177E+01 3,-1 17 3 -1 4.117517 1.874578 10.491466 Rho 0.2257268E+00 |GRAD(Rho)| 0.4237897E-15 GRAD(Rho)x -0.2248635E-15 GRAD(Rho)y 0.1641482E-15 GRAD(Rho)z 0.3195144E-15 Laplacian 0.8295785E+00 (-1/4)Del**2(Rho)) -0.2073946E+00 Diamond 0.2725196E+01 Metallicity 0.6951220E+01 Ellipticity 0.2587802E-01 Gb(Abramov) 0.3785373E+00 Vb(Abramov) -0.5496801E+00 Hb(Abramov) -0.1711427E+00 Ex_ueg -0.1015070E+00 Ec_ueg -0.1345803E-01 Delta_ex -0.9864256E-01 Delta_ec 0.1865634E-01 Delta_et -0.2577514E+00 Pxc 0.7542484E+01 Qxc -0.5287349E+01 3,-1 18 3 +1 4.429901 2.616379 8.363397 Rho 0.4682745E-01 |GRAD(Rho)| 0.2209441E-14 GRAD(Rho)x -0.1794562E-14 GRAD(Rho)y 0.1088559E-14 GRAD(Rho)z -0.6900841E-15 Laplacian 0.1971096E+00 (-1/4)Del**2(Rho)) -0.4927741E-01 Diamond 0.5354036E-01 Metallicity 0.2126863E+01 Ellipticity -0.4479345E+01 Gb(Abramov) 0.5031932E-01 Vb(Abramov) -0.5136124E-01 Hb(Abramov) -0.1041913E-02 Ex_ueg -0.1246577E-01 Ec_ueg -0.2240272E-02 Delta_ex -0.1417878E-01 Delta_ec 0.2696409E-02 Delta_et -0.2721575E-01 Pxc 0.5564399E+01 Qxc -0.5258392E+01 3,+1 19 3 +1 6.085435 3.018243 9.480743 Rho 0.4118173E-01 |GRAD(Rho)| 0.1208007E-15 GRAD(Rho)x 0.2356054E-16 GRAD(Rho)y -0.1034250E-15 GRAD(Rho)z 0.5780129E-16 Laplacian 0.1681929E+00 (-1/4)Del**2(Rho)) -0.4204822E-01 Diamond 0.3434245E-01 Metallicity 0.2012086E+01 Ellipticity -0.2457350E+01 Gb(Abramov) 0.4213292E-01 Vb(Abramov) -0.4221762E-01 Hb(Abramov) -0.8470016E-04 Ex_ueg -0.1050327E-01 Ec_ueg -0.1933569E-02 Delta_ex -0.1144986E-01 Delta_ec 0.1913635E-02 Delta_et -0.1874967E-01 Pxc 0.5432064E+01 Qxc -0.5983305E+01 3,+1 20 3 -1 6.326042 3.519403 8.948751 Rho 0.7495606E-01 |GRAD(Rho)| 0.1649849E-15 GRAD(Rho)x 0.1550714E-15 GRAD(Rho)y 0.3671041E-16 GRAD(Rho)z 0.4272265E-16 Laplacian 0.3015585E+00 (-1/4)Del**2(Rho)) -0.7538963E-01 Diamond 0.2595948E+00 Metallicity 0.3044992E+01 Ellipticity 0.2787692E-01 Gb(Abramov) 0.8851989E-01 Vb(Abramov) -0.1016502E+00 Hb(Abramov) -0.1313026E-01 Ex_ueg -0.2334143E-01 Ec_ueg -0.3834905E-02 Delta_ex -0.2738911E-01 Delta_ec 0.8711147E-02 Delta_et -0.1015467E+00 Pxc 0.6086573E+01 Qxc -0.3144145E+01 3,-1 21 3 -1 3.683013 2.686218 7.759204 Rho 0.1332419E+00 |GRAD(Rho)| 0.2099836E-13 GRAD(Rho)x 0.3443480E-14 GRAD(Rho)y 0.1567331E-13 GRAD(Rho)z -0.1354330E-13 Laplacian 0.4950923E+00 (-1/4)Del**2(Rho)) -0.1237731E+00 Diamond 0.8808634E+00 Metallicity 0.4837955E+01 Ellipticity 0.7408900E-01 Gb(Abramov) 0.1823168E+00 Vb(Abramov) -0.2408605E+00 Hb(Abramov) -0.5854374E-01 Ex_ueg -0.5026198E-01 Ec_ueg -0.7379549E-02 Delta_ex -0.5177835E-01 Delta_ec 0.1315226E-01 Delta_et -0.1724486E+00 Pxc 0.6810983E+01 Qxc -0.3936840E+01 3,-1 22 3 -1 5.110452 2.499039 9.075255 Rho 0.1156640E+00 |GRAD(Rho)| 0.4299673E-15 GRAD(Rho)x -0.1484713E-15 GRAD(Rho)y -0.2378265E-15 GRAD(Rho)z 0.3259857E-15 Laplacian 0.4172983E+00 (-1/4)Del**2(Rho)) -0.1043246E+00 Diamond 0.6209643E+00 Metallicity 0.4534157E+01 Ellipticity 0.1109456E+00 Gb(Abramov) 0.1483871E+00 Vb(Abramov) -0.1924495E+00 Hb(Abramov) -0.4406248E-01 Ex_ueg -0.4162131E-01 Ec_ueg -0.6283320E-02 Delta_ex -0.4211764E-01 Delta_ec 0.1132365E-01 Delta_et -0.1446863E+00 Pxc 0.6624096E+01 Qxc -0.3719441E+01 3,-1 23 3 -1 3.983814 3.045147 6.284338 Rho 0.2307403E+00 |GRAD(Rho)| 0.8085839E-15 GRAD(Rho)x -0.6757290E-16 GRAD(Rho)y 0.6128453E-15 GRAD(Rho)z 0.5231275E-15 Laplacian 0.8295687E+00 (-1/4)Del**2(Rho)) -0.2073922E+00 Diamond 0.2810438E+01 Metallicity 0.7210519E+01 Ellipticity 0.1938624E-01 Gb(Abramov) 0.3874956E+00 Vb(Abramov) -0.5675991E+00 Hb(Abramov) -0.1801035E+00 Ex_ueg -0.1045241E+00 Ec_ueg -0.1380136E-01 Delta_ex -0.9927462E-01 Delta_ec 0.1866087E-01 Delta_et -0.2585986E+00 Pxc 0.7573459E+01 Qxc -0.5319937E+01 3,-1 24 3 +1 5.798894 4.465852 8.089893 Rho 0.1602572E-01 |GRAD(Rho)| 0.1570607E-13 GRAD(Rho)x 0.8228512E-14 GRAD(Rho)y 0.1318628E-13 GRAD(Rho)z 0.2257004E-14 Laplacian 0.7244048E-01 (-1/4)Del**2(Rho)) -0.1811012E-01 Diamond 0.4610326E-02 Metallicity 0.9690090E+00 Ellipticity -0.1565737E+01 Gb(Abramov) 0.1499822E-01 Vb(Abramov) -0.1188633E-01 Hb(Abramov) 0.3111895E-02 Ex_ueg -0.2984066E-02 Ec_ueg -0.6484600E-03 Delta_ex -0.3903402E-02 Delta_ec 0.1042157E-02 Delta_et -0.8314311E-02 Pxc 0.4601774E+01 Qxc -0.3745503E+01 3,+1 25 3 -1 5.560774 5.185756 7.365482 Rho 0.2934655E+00 |GRAD(Rho)| 0.9693215E-15 GRAD(Rho)x 0.4722200E-15 GRAD(Rho)y -0.4842131E-15 GRAD(Rho)z 0.6943559E-15 Laplacian -0.1408710E+01 (-1/4)Del**2(Rho)) 0.3521776E+00 Diamond 0.4703220E+01 Metallicity -0.6339474E+01 Ellipticity 0.7087092E-02 Gb(Abramov) 0.1373184E+00 Vb(Abramov) -0.6268143E+00 Hb(Abramov) -0.4894960E+00 Ex_ueg -0.1440327E+00 Ec_ueg -0.1821334E-01 Delta_ex 0.1344966E+00 Delta_ec 0.5110341E-01 Delta_et -0.1163935E+01 Pxc 0.7908089E+01 Qxc 0.2631852E+01 3,-1 26 3 -1 6.992010 4.738432 9.084124 Rho 0.2029374E+00 |GRAD(Rho)| 0.1164460E-14 GRAD(Rho)x 0.3199074E-15 GRAD(Rho)y -0.1107025E-14 GRAD(Rho)z 0.1676990E-15 Laplacian 0.7394143E+00 (-1/4)Del**2(Rho)) -0.1848536E+00 Diamond 0.2157873E+01 Metallicity 0.6531237E+01 Ellipticity 0.1991791E-01 Gb(Abramov) 0.3244561E+00 Vb(Abramov) -0.4640587E+00 Hb(Abramov) -0.1396026E+00 Ex_ueg -0.8807807E-01 Ec_ueg -0.1191483E-01 Delta_ex -0.8568033E-01 Delta_ec 0.1738079E-01 Delta_et -0.2393948E+00 Pxc 0.7392308E+01 Qxc -0.4929599E+01 3,-1 27 3 -1 4.742002 3.319048 7.829723 Rho 0.1106341E+00 |GRAD(Rho)| 0.1608318E-12 GRAD(Rho)x -0.1206828E-12 GRAD(Rho)y 0.2228065E-13 GRAD(Rho)z -0.1039523E-12 Laplacian 0.4193508E+00 (-1/4)Del**2(Rho)) -0.1048377E+00 Diamond 0.5857041E+00 Metallicity 0.4189709E+01 Ellipticity 0.9825091E-01 Gb(Abramov) 0.1430984E+00 Vb(Abramov) -0.1813591E+00 Hb(Abramov) -0.3826068E-01 Ex_ueg -0.3922566E-01 Ec_ueg -0.5973610E-02 Delta_ex -0.4179564E-01 Delta_ec 0.1134089E-01 Delta_et -0.1435071E+00 Pxc 0.6566491E+01 Qxc -0.3685395E+01 3,-1 28 3 -1 6.750377 3.161620 10.055329 Rho 0.1194834E+00 |GRAD(Rho)| 0.2666326E-15 GRAD(Rho)x 0.2907017E-16 GRAD(Rho)y 0.1778363E-15 GRAD(Rho)z -0.1965252E-15 Laplacian 0.4538927E+00 (-1/4)Del**2(Rho)) -0.1134732E+00 Diamond 0.6986851E+00 Metallicity 0.4400537E+01 Ellipticity 0.7596724E-01 Gb(Abramov) 0.1588726E+00 Vb(Abramov) -0.2042720E+00 Hb(Abramov) -0.4539943E-01 Ex_ueg -0.4346386E-01 Ec_ueg -0.6519707E-02 Delta_ex -0.4611678E-01 Delta_ec 0.1213645E-01 Delta_et -0.1558285E+00 Pxc 0.6666536E+01 Qxc -0.3799858E+01 3,-1 29 3 -1 5.568175 2.169526 10.184595 Rho 0.1496908E+00 |GRAD(Rho)| 0.2111467E-15 GRAD(Rho)x 0.1923104E-15 GRAD(Rho)y 0.1416239E-16 GRAD(Rho)z 0.8601789E-16 Laplacian 0.5458978E+00 (-1/4)Del**2(Rho)) -0.1364745E+00 Diamond 0.1128212E+01 Metallicity 0.5327132E+01 Ellipticity 0.7153254E-01 Gb(Abramov) 0.2121525E+00 Vb(Abramov) -0.2878306E+00 Hb(Abramov) -0.7567810E-01 Ex_ueg -0.5870094E-01 Ec_ueg -0.8423722E-02 Delta_ex -0.5884116E-01 Delta_ec 0.1429809E-01 Delta_et -0.1912936E+00 Pxc 0.6968528E+01 Qxc -0.4115317E+01 3,-1 30 3 -1 4.524702 4.308865 6.979838 Rho 0.1490045E+00 |GRAD(Rho)| 0.3804829E-15 GRAD(Rho)x -0.2407471E-15 GRAD(Rho)y -0.2164881E-15 GRAD(Rho)z -0.1998523E-15 Laplacian 0.5511554E+00 (-1/4)Del**2(Rho)) -0.1377889E+00 Diamond 0.1137813E+01 Metallicity 0.5236063E+01 Ellipticity 0.1162593E+00 Gb(Abramov) 0.2121044E+00 Vb(Abramov) -0.2864200E+00 Hb(Abramov) -0.7431556E-01 Ex_ueg -0.5834241E-01 Ec_ueg -0.8379820E-02 Delta_ex -0.5939157E-01 Delta_ec 0.1454182E-01 Delta_et -0.1946216E+00 Pxc 0.6962251E+01 Qxc -0.4084191E+01 3,-1 31 3 -1 6.052707 5.291414 7.918369 Rho 0.5540935E-01 |GRAD(Rho)| 0.2491825E-15 GRAD(Rho)x -0.1682557E-15 GRAD(Rho)y -0.2367333E-16 GRAD(Rho)z -0.1822676E-15 Laplacian 0.1308897E+00 (-1/4)Del**2(Rho)) -0.3272243E-01 Diamond 0.1271589E+00 Metallicity 0.4239807E+01 Ellipticity 0.9734833E-02 Gb(Abramov) 0.4493775E-01 Vb(Abramov) -0.5715307E-01 Hb(Abramov) -0.1221532E-01 Ex_ueg -0.1560136E-01 Ec_ueg -0.2715994E-02 Delta_ex -0.1296882E-01 Delta_ec 0.7309940E-02 Delta_et -0.8044818E-01 Pxc 0.5744253E+01 Qxc -0.1774135E+01 3,-1 32 3 -1 3.090899 3.919656 7.189822 Rho 0.2264339E+00 |GRAD(Rho)| 0.3199232E-12 GRAD(Rho)x 0.2815253E-12 GRAD(Rho)y -0.1491897E-12 GRAD(Rho)z -0.2892643E-13 Laplacian 0.8344012E+00 (-1/4)Del**2(Rho)) -0.2086003E+00 Diamond 0.2755530E+01 Metallicity 0.6947162E+01 Ellipticity 0.2573852E-01 Gb(Abramov) 0.3805969E+00 Vb(Abramov) -0.5525935E+00 Hb(Abramov) -0.1719966E+00 Ex_ueg -0.1019312E+00 Ec_ueg -0.1350637E-01 Delta_ex -0.9932045E-01 Delta_ec 0.1879058E-01 Delta_et -0.2598214E+00 Pxc 0.7546895E+01 Qxc -0.5285652E+01 3,-1 33 3 -1 4.955535 0.847528 9.672027 Rho 0.2283642E+00 |GRAD(Rho)| 0.1511435E-10 GRAD(Rho)x 0.3705330E-11 GRAD(Rho)y -0.1458073E-10 GRAD(Rho)z -0.1454858E-11 Laplacian 0.8278185E+00 (-1/4)Del**2(Rho)) -0.2069546E+00 Diamond 0.2764018E+01 Metallicity 0.7102174E+01 Ellipticity 0.1970817E-01 Gb(Abramov) 0.3829411E+00 Vb(Abramov) -0.5589275E+00 Hb(Abramov) -0.1759864E+00 Ex_ueg -0.1030914E+00 Ec_ueg -0.1363847E-01 Delta_ex -0.9876649E-01 Delta_ec 0.1861868E-01 Delta_et -0.2576428E+00 Pxc 0.7558866E+01 Qxc -0.5304699E+01 3,-1 34 3 -1 7.907556 3.482275 8.905329 Rho 0.2246284E+00 |GRAD(Rho)| 0.1767276E-14 GRAD(Rho)x 0.1521624E-14 GRAD(Rho)y 0.8088690E-15 GRAD(Rho)z -0.3919933E-15 Laplacian 0.8079244E+00 (-1/4)Del**2(Rho)) -0.2019811E+00 Diamond 0.2655136E+01 Metallicity 0.7079733E+01 Ellipticity 0.7211572E-02 Gb(Abramov) 0.3729828E+00 Vb(Abramov) -0.5439845E+00 Hb(Abramov) -0.1710017E+00 Ex_ueg -0.1008489E+00 Ec_ueg -0.1338300E-01 Delta_ex -0.9604285E-01 Delta_ec 0.1836725E-01 Delta_et -0.2543940E+00 Pxc 0.7535602E+01 Qxc -0.5229026E+01 3,-1 35 3 -1 7.773749 4.187448 10.246942 Rho 0.2193591E+00 |GRAD(Rho)| 0.6802503E-14 GRAD(Rho)x -0.3826583E-14 GRAD(Rho)y -0.2190658E-14 GRAD(Rho)z -0.5179993E-14 Laplacian 0.8324692E+00 (-1/4)Del**2(Rho)) -0.2081173E+00 Diamond 0.2630876E+01 Metallicity 0.6604467E+01 Ellipticity 0.1143828E-01 Gb(Abramov) 0.3678288E+00 Vb(Abramov) -0.5275404E+00 Hb(Abramov) -0.1597115E+00 Ex_ueg -0.9770706E-01 Ec_ueg -0.1302395E-01 Delta_ex -0.9818790E-01 Delta_ec 0.1875451E-01 Delta_et -0.2582347E+00 Pxc 0.7502107E+01 Qxc -0.5235429E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 23 32 27 21 30 34 28 35 20 26 29 17 22 16 33 31 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 11 13 4 9 10 12 13 5 6 8 10 11 6 7 10 12 14 15 15 1.759013 1.766364 2.052619 1.977913 1.932882 1.769279 2.019014 1.777190 2.202715 1.810293 1.932694 1.767434 2.046024 1.960715 1.762891 1.623752 1.021799 1.759027 1.766387 2.052760 1.978379 1.933943 1.769338 2.019402 1.777217 2.203133 1.810382 1.933197 1.767446 2.046070 1.961106 1.762901 1.624948 1.021863 21 22 24 23 23 22 25 23 25 23 23 21 24 23 22 21 16 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 O H 2.3201 2.2519 2.3026 -0.8572 -0.8943 -1.0140 -0.8682 -0.8922 -0.8620 -1.1520 -0.9464 -0.9954 -0.8365 -0.8659 0.3095 2.1272 2.1327 2.1179 1.9546 1.9508 1.9349 1.9519 1.9462 1.9523 1.9219 1.9449 1.9357 1.8733 1.9528 0.5229 6.1373 6.1516 6.1442 4.8700 4.9122 5.0472 4.8849 4.9165 4.8783 5.1939 4.9710 5.0266 4.9335 4.8809 0.1676 3.3886 3.4366 3.4083 0.0326 0.0312 0.0320 0.0313 0.0295 0.0314 0.0362 0.0305 0.0331 0.0296 0.0321 0.0000 14.0268 14.0272 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 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 O H 2.419714 2.387957 2.393255 -0.908905 -0.946906 -1.012033 -0.930000 -0.963270 -0.922277 -1.060615 -0.894476 -0.997411 -0.677951 -0.921680 0.034598 1.921790 1.901829 1.899067 -0.799288 -0.851431 -0.845727 -0.823483 -0.878803 -0.810838 -0.681716 -0.838383 -0.844637 -0.815240 -0.822315 0.289176 2.047210 2.064381 2.006376 -0.812970 -0.864368 -0.889604 -0.826998 -0.909085 -0.832899 -0.871192 -0.909196 -0.888271 -0.860791 -0.830855 0.378261 -79.02975492 -45.72970777 -126.08760513 155.67592140 125.00749759 -295.38476167 -796.63866811 478.28135931 -434.56581915 -603.28885690 -96.3538 121.3613 -25.0025 -118.2178 -15.1456 -133.3584 Mar07-2024 19:04:37 Nodes: 1 Procs: 1 Mar07-2024 19:04:37 Nodes: 1 Procs: 1 0 Mar07-2024 19:04:38 Nodes: 1 Procs: 1 Mar07-2024 19:04:38 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 19:04:38 Nodes: 1 Procs: 1 Mar07-2024 19:04:39 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 19:04:41 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -4.79278444 -4.81739289 -4.87046138 -4.86887431 -4.88942359 -4.89416567 -4.89825584 -4.89916151 -4.89980372 -4.89999280 -4.90005085 -4.90012285 -4.90015188 -4.90018509 -4.90020389 -4.90023081 -4.90025324 -4.90027444 -4.90029367 -4.90030872 -4.90031811 -4.90033304 -4.90035110 -4.90037438 -4.90039975 -4.90041722 -4.90041302 -4.90041231 -4.90041272 -4.90041819 -4.90042729 -4.90043440 -4.90044363 -4.90045089 -4.90045400 -4.90045526 -4.90046408 -4.90048164 -4.90049423 -4.90053967 -4.90056514 -4.90057680 -4.90058253 -4.90058174 -4.90057259 -4.90057432 -4.90058180 -4.90059058 -4.90059661 -4.90061098 -4.90063595 -4.90063868 -4.90066619 -4.90069976 -4.90073273 -4.90072988 -4.90073939 -4.90076676 -4.90079658 -4.90080829 -4.90082064 -4.90083144 GEOMETRY CONVERGED