ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 13:48:34 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 Oct30-2023 13:48:34 Nodes: 1 Procs: 1 Oct30-2023 13:48:34 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 13:48:34 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.02 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 Oct30-2023 13:48:34 Nodes: 1 Procs: 1 Oct30-2023 13:48:34 Nodes: 1 Procs: 1 0 Oct30-2023 13:48:34 Nodes: 1 Procs: 1 Oct30-2023 13:48:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 13:48:35 Hydrogen (TZP) kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.18 0.04 1.27 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 Oct30-2023 13:48:34 Nodes: 1 Procs: 1 Oct30-2023 13:48:34 Nodes: 1 Procs: 1 0 Oct30-2023 13:48:34 Nodes: 1 Procs: 1 Oct30-2023 13:48:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct30-2023 13:48:35 Nodes: 1 Procs: 1 Oct30-2023 13:48:36 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 13:48:38 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 727.5134000000004 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635.863139 675.669478 696.604780 760.637963 825.685102 836.041207 844.156872 861.494772 895.800500 901.522655 912.313265 1113.848462 2755.032710 150.596865 434.547391 409.670744 87.733870 94.025424 98.416240 122.932822 212.450123 6.090212 22.746868 66.587810 1558.153638 735.770794 148.015283 168.236307 383.768610 500.956187 236.662440 70.746837 413.741035 210.391960 1794.692543 2562.233220 1913.668604 4120.561785 631.736098 4371.982890 3491.729044 3596.403615 3977.622913 2253.963588 166.274563 2384.044730 2594.178254 701.807300 893.339152 487.218583 792.434438 4181.129061 0.855816 3.462897 5.146125 1.342664 1.780298 2.369109 4.556713 8.508985 0.278936 1.056279 3.427952 83.197612 42.389366 9.961324 12.319281 28.457111 38.063634 18.318320 5.581217 32.962412 16.992823 159.526913 294.321192 244.715427 593.029512 97.114027 696.819304 591.361309 627.961396 758.367436 466.486860 34.844286 504.447100 560.183781 157.582234 201.869675 111.415574 221.241972 2887.343163 1.000000 298.150000 5533.4222 8995.3918 13107.7356 1 NOSYM 298.15 45.639 34.833 61.845 142.317 0.889 0.889 36.645 38.422 2.981 2.981 51.854 57.816 727.5134000000004 AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;14;2;3;1/rA:15nWWWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9298,3.4841,7.1305;7.2801,3.8821,9.4689;4.7232,1.7768,9.7701;4.1163,2.6613,5.5876;8.4526,3.1119,8.3907;6.3284,2.4806,10.5763;3.6172,1.9854,11.1326;8.2209,4.4175,10.8789;2.334,4.2423,7.1411;5.4632,3.1734,8.4699;6.788,5.4601,8.7297;3.4153,1.9979,8.3223;4.9586,5.0973,6.8616;5.122,.0681,9.5966;5.6907,5.2459,7.5592;/R:/0/N:13,4,9,5,8,11,7,14,12,6,10,1,2,3/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.3 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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 -6.634 -6.531 -6.361 -6.274 -6.211 -6.195 -6.150 -5.972 -5.873 -5.707 -1.712 -1.507 -1.262 -0.954 -0.856 -0.691 -0.387 -0.195 -0.093 0.098 A A A A A A A A A A A A A A A A A A A A 0.00000000017507 0.00012186143720 0.00012402268655 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 3.929821 3.484122 7.130517 7.280118 3.882086 9.468874 4.723180 1.776777 9.770069 4.116275 2.661337 5.587628 8.452634 3.111882 8.390696 6.328424 2.480624 10.576282 3.617248 1.985448 11.132581 8.220886 4.417524 10.878896 2.333976 4.242320 7.141068 5.463163 3.173350 8.469876 6.787962 5.460087 8.729745 3.415338 1.997864 8.322294 4.958627 5.097275 6.861551 5.121985 0.068133 9.596597 5.690729 5.245936 7.559210 1 3 -3 3.929821 3.484122 7.130517 Rho 0.4361416E+07 3,-3 2 3 -3 7.280118 3.882086 9.468874 Rho 0.4361416E+07 3,-3 3 3 -3 4.723180 1.776777 9.770069 Rho 0.4361416E+07 3,-3 4 3 -3 4.116275 2.661337 5.587628 Rho 0.3192308E+03 3,-3 5 3 -3 8.452634 3.111882 8.390696 Rho 0.3191884E+03 3,-3 6 3 -3 6.328424 2.480624 10.576282 Rho 0.3189409E+03 3,-3 7 3 -3 3.617248 1.985448 11.132581 Rho 0.3192129E+03 3,-3 8 3 -3 8.220886 4.417524 10.878896 Rho 0.3191650E+03 3,-3 9 3 -3 2.333976 4.242320 7.141068 Rho 0.3192170E+03 3,-3 10 3 -3 5.463163 3.173350 8.469876 Rho 0.3188381E+03 3,-3 11 3 -3 6.787962 5.460087 8.729745 Rho 0.3190799E+03 3,-3 12 3 -3 3.415338 1.997864 8.322294 Rho 0.3189382E+03 3,-3 13 3 -3 4.958627 5.097275 6.861551 Rho 0.3187044E+03 3,-3 14 3 -3 5.121985 0.068133 9.596597 Rho 0.3192208E+03 3,-3 15 3 -3 5.690729 5.245936 7.559210 Rho 0.4161139E+00 3,-3 16 3 -1 3.068130 3.894482 7.139997 Rho 0.2259957E+00 |GRAD(Rho)| 0.1893525E-15 GRAD(Rho)x -0.1131907E-15 GRAD(Rho)y 0.1505957E-15 GRAD(Rho)z -0.1905739E-16 Laplacian 0.8397274E+00 (-1/4)Del**2(Rho)) -0.2099319E+00 Diamond 0.2762429E+01 Metallicity 0.6880846E+01 Ellipticity 0.2765896E-01 Gb(Abramov) 0.3807060E+00 Vb(Abramov) -0.5514802E+00 Hb(Abramov) -0.1707742E+00 Ex_ueg -0.1016682E+00 Ec_ueg -0.1347641E-01 Delta_ex -0.9987982E-01 Delta_ec 0.1887747E-01 Delta_et -0.2608195E+00 Pxc 0.7544163E+01 Qxc -0.5290954E+01 3,-1 17 3 -1 6.765607 3.143420 10.041530 Rho 0.1180798E+00 |GRAD(Rho)| 0.7385148E-15 GRAD(Rho)x -0.5204035E-15 GRAD(Rho)y 0.4261999E-15 GRAD(Rho)z 0.3048573E-15 Laplacian 0.4485169E+00 (-1/4)Del**2(Rho)) -0.1121292E+00 Diamond 0.6803407E+00 Metallicity 0.4366432E+01 Ellipticity 0.7581544E-01 Gb(Abramov) 0.1563536E+00 Vb(Abramov) -0.2005780E+00 Hb(Abramov) -0.4422437E-01 Ex_ueg -0.4278442E-01 Ec_ueg -0.6432716E-02 Delta_ex -0.4543797E-01 Delta_ec 0.1201777E-01 Delta_et -0.1539726E+00 Pxc 0.6651066E+01 Qxc -0.3780898E+01 3,-1 18 3 +1 5.785955 4.479081 8.103278 Rho 0.1618138E-01 |GRAD(Rho)| 0.2339161E-16 GRAD(Rho)x 0.1791644E-16 GRAD(Rho)y -0.9920450E-17 GRAD(Rho)z 0.1130281E-16 Laplacian 0.7324790E-01 (-1/4)Del**2(Rho)) -0.1831198E-01 Diamond 0.4764599E-02 Metallicity 0.9738915E+00 Ellipticity -0.1580474E+01 Gb(Abramov) 0.1518030E-01 Vb(Abramov) -0.1204862E-01 Hb(Abramov) 0.3131679E-02 Ex_ueg -0.3022775E-02 Ec_ueg -0.6558807E-03 Delta_ex -0.3964919E-02 Delta_ec 0.1067810E-02 Delta_et -0.8531310E-02 Pxc 0.4608727E+01 Qxc -0.3713132E+01 3,+1 19 3 -1 5.527191 5.210578 7.404147 Rho 0.2930806E+00 |GRAD(Rho)| 0.8166877E-15 GRAD(Rho)x 0.2709447E-16 GRAD(Rho)y 0.6482324E-15 GRAD(Rho)z -0.4960236E-15 Laplacian -0.1406294E+01 (-1/4)Del**2(Rho)) 0.3515736E+00 Diamond 0.4695817E+01 Metallicity -0.6336490E+01 Ellipticity 0.7105529E-02 Gb(Abramov) 0.1369080E+00 Vb(Abramov) -0.6253897E+00 Hb(Abramov) -0.4884816E+00 Ex_ueg -0.1437809E+00 Ec_ueg -0.1818561E-01 Delta_ex 0.1341627E+00 Delta_ec 0.5107537E-01 Delta_et -0.1162475E+01 Pxc 0.7906301E+01 Qxc 0.2626759E+01 3,-1 20 3 +1 6.090727 3.008801 9.482392 Rho 0.4146399E-01 |GRAD(Rho)| 0.3595989E-15 GRAD(Rho)x 0.1737268E-15 GRAD(Rho)y -0.7452362E-16 GRAD(Rho)z 0.3059028E-15 Laplacian 0.1695284E+00 (-1/4)Del**2(Rho)) -0.4238209E-01 Diamond 0.3498862E-01 Metallicity 0.2019092E+01 Ellipticity -0.2476923E+01 Gb(Abramov) 0.4251695E-01 Vb(Abramov) -0.4265180E-01 Hb(Abramov) -0.1348570E-03 Ex_ueg -0.1059937E-01 Ec_ueg -0.1948774E-02 Delta_ex -0.1156582E-01 Delta_ec 0.1933026E-02 Delta_et -0.1896185E-01 Pxc 0.5438993E+01 Qxc -0.5983272E+01 3,+1 21 3 -1 6.328554 3.519472 8.946712 Rho 0.7706410E-01 |GRAD(Rho)| 0.5714137E-15 GRAD(Rho)x 0.4768016E-15 GRAD(Rho)y 0.1832090E-15 GRAD(Rho)z 0.2561411E-15 Laplacian 0.3103808E+00 (-1/4)Del**2(Rho)) -0.7759521E-01 Diamond 0.2769513E+00 Metallicity 0.3098407E+01 Ellipticity 0.3169083E-01 Gb(Abramov) 0.9180040E-01 Vb(Abramov) -0.1060056E+00 Hb(Abramov) -0.1420519E-01 Ex_ueg -0.2422077E-01 Ec_ueg -0.3958098E-02 Delta_ex -0.2838254E-01 Delta_ec 0.8941872E-02 Delta_et -0.1049114E+00 Pxc 0.6119294E+01 Qxc -0.3174116E+01 3,-1 22 3 -1 7.914832 3.467007 8.886276 Rho 0.2246090E+00 |GRAD(Rho)| 0.6469003E-15 GRAD(Rho)x -0.9139824E-16 GRAD(Rho)y 0.6373482E-15 GRAD(Rho)z 0.6255847E-16 Laplacian 0.8074855E+00 (-1/4)Del**2(Rho)) -0.2018714E+00 Diamond 0.2653395E+01 Metallicity 0.7082563E+01 Ellipticity 0.7415613E-02 Gb(Abramov) 0.3728753E+00 Vb(Abramov) -0.5438793E+00 Hb(Abramov) -0.1710040E+00 Ex_ueg -0.1008373E+00 Ec_ueg -0.1338167E-01 Delta_ex -0.9598839E-01 Delta_ec 0.1835749E-01 Delta_et -0.2542566E+00 Pxc 0.7535481E+01 Qxc -0.5228841E+01 3,-1 23 3 -1 7.784262 4.169573 10.231269 Rho 0.2191684E+00 |GRAD(Rho)| 0.6190866E-12 GRAD(Rho)x -0.3160805E-12 GRAD(Rho)y -0.1809258E-12 GRAD(Rho)z -0.5006268E-12 Laplacian 0.8310777E+00 (-1/4)Del**2(Rho)) -0.2077694E+00 Diamond 0.2624619E+01 Metallicity 0.6605944E+01 Ellipticity 0.1143822E-01 Gb(Abramov) 0.3672652E+00 Vb(Abramov) -0.5267609E+00 Hb(Abramov) -0.1594957E+00 Ex_ueg -0.9759384E-01 Ec_ueg -0.1301099E-01 Delta_ex -0.9800705E-01 Delta_ec 0.1873731E-01 Delta_et -0.2580231E+00 Pxc 0.7500879E+01 Qxc -0.5230582E+01 3,-1 24 3 -1 4.040319 1.905302 8.996320 Rho 0.1382761E+00 |GRAD(Rho)| 0.3165658E-14 GRAD(Rho)x 0.9854991E-15 GRAD(Rho)y -0.1579171E-14 GRAD(Rho)z 0.2560547E-14 Laplacian 0.5097687E+00 (-1/4)Del**2(Rho)) -0.1274422E+00 Diamond 0.9529225E+00 Metallicity 0.4998257E+01 Ellipticity 0.7911868E-01 Gb(Abramov) 0.1911263E+00 Vb(Abramov) -0.2548103E+00 Hb(Abramov) -0.6368407E-01 Ex_ueg -0.5280981E-01 Ec_ueg -0.7697294E-02 Delta_ex -0.5384448E-01 Delta_ec 0.1351392E-01 Delta_et -0.1784250E+00 Pxc 0.6860828E+01 Qxc -0.3984372E+01 3,-1 25 3 -1 5.578985 2.161661 10.183062 Rho 0.1510308E+00 |GRAD(Rho)| 0.3993677E-14 GRAD(Rho)x -0.3400465E-14 GRAD(Rho)y -0.1731457E-14 GRAD(Rho)z -0.1178284E-14 Laplacian 0.5503728E+00 (-1/4)Del**2(Rho)) -0.1375932E+00 Diamond 0.1150232E+01 Metallicity 0.5362887E+01 Ellipticity 0.7255735E-01 Gb(Abramov) 0.2147116E+00 Vb(Abramov) -0.2918300E+00 Hb(Abramov) -0.7711840E-01 Ex_ueg -0.5940263E-01 Ec_ueg -0.8509532E-02 Delta_ex -0.5945805E-01 Delta_ec 0.1439320E-01 Delta_et -0.1928385E+00 Pxc 0.6980717E+01 Qxc -0.4130982E+01 3,-1 26 3 +1 4.422887 2.634779 8.375384 Rho 0.4653478E-01 |GRAD(Rho)| 0.1224853E-15 GRAD(Rho)x -0.1060575E-15 GRAD(Rho)y -0.6021064E-16 GRAD(Rho)z -0.1136436E-16 Laplacian 0.1957517E+00 (-1/4)Del**2(Rho)) -0.4893792E-01 Diamond 0.5278011E-01 Metallicity 0.2119355E+01 Ellipticity -0.4443256E+01 Gb(Abramov) 0.4991142E-01 Vb(Abramov) -0.5088492E-01 Hb(Abramov) -0.9734998E-03 Ex_ueg -0.1236200E-01 Ec_ueg -0.2224244E-02 Delta_ex -0.1405935E-01 Delta_ec 0.2683689E-02 Delta_et -0.2705996E-01 Pxc 0.5557842E+01 Qxc -0.5238816E+01 3,+1 27 3 -1 4.125481 1.891897 10.505688 Rho 0.2258666E+00 |GRAD(Rho)| 0.1536461E-14 GRAD(Rho)x 0.9779504E-15 GRAD(Rho)y -0.1957120E-15 GRAD(Rho)z -0.1168770E-14 Laplacian 0.8288540E+00 (-1/4)Del**2(Rho)) -0.2072135E+00 Diamond 0.2725428E+01 Metallicity 0.6964477E+01 Ellipticity 0.2551267E-01 Gb(Abramov) 0.3786646E+00 Vb(Abramov) -0.5501157E+00 Hb(Abramov) -0.1714511E+00 Ex_ueg -0.1015908E+00 Ec_ueg -0.1346759E-01 Delta_ex -0.9857560E-01 Delta_ec 0.1864273E-01 Delta_et -0.2575959E+00 Pxc 0.7543357E+01 Qxc -0.5287617E+01 3,-1 28 3 -1 3.671845 2.701191 7.771049 Rho 0.1347472E+00 |GRAD(Rho)| 0.8562222E-15 GRAD(Rho)x 0.2286244E-15 GRAD(Rho)y 0.6159081E-15 GRAD(Rho)z -0.5490942E-15 Laplacian 0.5003863E+00 (-1/4)Del**2(Rho)) -0.1250966E+00 Diamond 0.9030006E+00 Metallicity 0.4877241E+01 Ellipticity 0.7485347E-01 Gb(Abramov) 0.1850854E+00 Vb(Abramov) -0.2450742E+00 Hb(Abramov) -0.5998883E-01 Ex_ueg -0.5102052E-01 Ec_ueg -0.7474388E-02 Delta_ex -0.5248114E-01 Delta_ec 0.1326999E-01 Delta_et -0.1743325E+00 Pxc 0.6826046E+01 Qxc -0.3954873E+01 3,-1 29 3 -1 4.030373 3.039164 6.295635 Rho 0.2311133E+00 |GRAD(Rho)| 0.5917194E-15 GRAD(Rho)x 0.7913321E-16 GRAD(Rho)y -0.4040279E-15 GRAD(Rho)z -0.4250073E-15 Laplacian 0.8270955E+00 (-1/4)Del**2(Rho)) -0.2067739E+00 Diamond 0.2809793E+01 Metallicity 0.7251576E+01 Ellipticity 0.1640274E-01 Gb(Abramov) 0.3877553E+00 Vb(Abramov) -0.5687368E+00 Hb(Abramov) -0.1809814E+00 Ex_ueg -0.1047494E+00 Ec_ueg -0.1382696E-01 Delta_ex -0.9903297E-01 Delta_ec 0.1861933E-01 Delta_et -0.2581379E+00 Pxc 0.7575735E+01 Qxc -0.5318825E+01 3,-1 30 3 -1 6.041670 5.302193 7.935353 Rho 0.5605337E-01 |GRAD(Rho)| 0.4275880E-15 GRAD(Rho)x 0.2221761E-15 GRAD(Rho)y 0.2783796E-15 GRAD(Rho)z 0.2365884E-15 Laplacian 0.1315804E+00 (-1/4)Del**2(Rho)) -0.3289511E-01 Diamond 0.1305559E+00 Metallicity 0.4299567E+01 Ellipticity 0.9019251E-02 Gb(Abramov) 0.4550253E-01 Vb(Abramov) -0.5810994E-01 Hb(Abramov) -0.1260742E-01 Ex_ueg -0.1584361E-01 Ec_ueg -0.2752116E-02 Delta_ex -0.1309646E-01 Delta_ec 0.7395585E-02 Delta_et -0.8167666E-01 Pxc 0.5756881E+01 Qxc -0.1770849E+01 3,-1 31 3 -1 7.008907 4.727897 9.068842 Rho 0.2027189E+00 |GRAD(Rho)| 0.1235304E-14 GRAD(Rho)x 0.6867337E-15 GRAD(Rho)y -0.8814022E-15 GRAD(Rho)z 0.5267867E-15 Laplacian 0.7390038E+00 (-1/4)Del**2(Rho)) -0.1847510E+00 Diamond 0.2154310E+01 Metallicity 0.6523141E+01 Ellipticity 0.2091433E-01 Gb(Abramov) 0.3240267E+00 Vb(Abramov) -0.4633025E+00 Hb(Abramov) -0.1392758E+00 Ex_ueg -0.8795165E-01 Ec_ueg -0.1190017E-01 Delta_ex -0.8561204E-01 Delta_ec 0.1738133E-01 Delta_et -0.2393991E+00 Pxc 0.7390789E+01 Qxc -0.4925517E+01 3,-1 32 3 -1 4.939088 0.853205 9.675888 Rho 0.2282273E+00 |GRAD(Rho)| 0.6003686E-15 GRAD(Rho)x 0.1201838E-15 GRAD(Rho)y -0.3122502E-15 GRAD(Rho)z 0.4984958E-15 Laplacian 0.8279986E+00 (-1/4)Del**2(Rho)) -0.2069996E+00 Diamond 0.2762494E+01 Metallicity 0.7093535E+01 Ellipticity 0.2005532E-01 Gb(Abramov) 0.3827263E+00 Vb(Abramov) -0.5584530E+00 Hb(Abramov) -0.1757267E+00 Ex_ueg -0.1030090E+00 Ec_ueg -0.1362909E-01 Delta_ex -0.9877185E-01 Delta_ec 0.1862463E-01 Delta_et -0.2577121E+00 Pxc 0.7558020E+01 Qxc -0.5303293E+01 3,-1 33 3 -1 5.108622 2.510639 9.085332 Rho 0.1154811E+00 |GRAD(Rho)| 0.6522451E-15 GRAD(Rho)x 0.2797648E-15 GRAD(Rho)y 0.5738614E-15 GRAD(Rho)z -0.1335602E-15 Laplacian 0.4166971E+00 (-1/4)Del**2(Rho)) -0.1041743E+00 Diamond 0.6185085E+00 Metallicity 0.4528742E+01 Ellipticity 0.1107493E+00 Gb(Abramov) 0.1480792E+00 Vb(Abramov) -0.1919842E+00 Hb(Abramov) -0.4390497E-01 Ex_ueg -0.4153360E-01 Ec_ueg -0.6272029E-02 Delta_ex -0.4203579E-01 Delta_ec 0.1130183E-01 Delta_et -0.1443514E+00 Pxc 0.6622036E+01 Qxc -0.3719379E+01 3,-1 34 3 -1 4.736501 3.328715 7.836688 Rho 0.1085978E+00 |GRAD(Rho)| 0.2907651E-15 GRAD(Rho)x 0.2784977E-15 GRAD(Rho)y -0.7742051E-16 GRAD(Rho)z 0.3145542E-16 Laplacian 0.4146235E+00 (-1/4)Del**2(Rho)) -0.1036559E+00 Diamond 0.5659444E+00 Metallicity 0.4108290E+01 Ellipticity 0.9441857E-01 Gb(Abramov) 0.1400786E+00 Vb(Abramov) -0.1765014E+00 Hb(Abramov) -0.3642278E-01 Ex_ueg -0.3826601E-01 Ec_ueg -0.5848757E-02 Delta_ex -0.4113830E-01 Delta_ec 0.1125113E-01 Delta_et -0.1418687E+00 Pxc 0.6542589E+01 Qxc -0.3656370E+01 3,-1 35 3 -1 4.490952 4.334472 7.011075 Rho 0.1492984E+00 |GRAD(Rho)| 0.4425945E-09 GRAD(Rho)x 0.2421871E-09 GRAD(Rho)y 0.3668812E-09 GRAD(Rho)z -0.5131774E-10 Laplacian 0.5514800E+00 (-1/4)Del**2(Rho)) -0.1378700E+00 Diamond 0.1141163E+01 Metallicity 0.5250191E+01 Ellipticity 0.1172263E+00 Gb(Abramov) 0.2125540E+00 Vb(Abramov) -0.2872379E+00 Hb(Abramov) -0.7468397E-01 Ex_ueg -0.5849585E-01 Ec_ueg -0.8398614E-02 Delta_ex -0.5945491E-01 Delta_ec 0.1454308E-01 Delta_et -0.1946950E+00 Pxc 0.6964942E+01 Qxc -0.4088192E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 29 16 34 28 35 22 17 23 21 31 25 27 33 24 32 30 19 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 1.758479 1.766832 2.059515 1.973319 1.932109 1.769315 2.023899 1.777610 2.191262 1.810696 1.929297 1.767221 2.046581 1.963513 1.763122 1.618620 1.022156 1.758497 1.766865 2.059693 1.973778 1.933165 1.769376 2.024287 1.777642 2.191636 1.810790 1.929793 1.767231 2.046621 1.963924 1.763132 1.619656 1.022225 21 22 24 23 23 22 25 23 25 23 23 21 24 23 22 23 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 2.3239 2.2512 2.3026 -0.8576 -0.8941 -1.0130 -0.8683 -0.8927 -0.8615 -1.1550 -0.9460 -0.9968 -0.8371 -0.8661 0.3105 2.1267 2.1329 2.1179 1.9546 1.9508 1.9349 1.9519 1.9462 1.9523 1.9217 1.9445 1.9358 1.8733 1.9528 0.5212 6.1353 6.1516 6.1439 4.8703 4.9121 5.0460 4.8850 4.9171 4.8780 5.1973 4.9710 5.0278 4.9341 4.8812 0.1684 3.3872 3.4371 3.4086 0.0327 0.0312 0.0320 0.0313 0.0294 0.0313 0.0360 0.0305 0.0332 0.0297 0.0320 0.0000 14.0269 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 2.421174 2.388371 2.393176 -0.908959 -0.947141 -1.011972 -0.929939 -0.964040 -0.921686 -1.061069 -0.893925 -0.997602 -0.678926 -0.922056 0.034595 1.922689 1.900990 1.898562 -0.800599 -0.851724 -0.847287 -0.822880 -0.879908 -0.811563 -0.677693 -0.837799 -0.842927 -0.814835 -0.823089 0.288063 2.029526 2.060709 2.005114 -0.810322 -0.864484 -0.891407 -0.826221 -0.910735 -0.828424 -0.857343 -0.899190 -0.885830 -0.847436 -0.831701 0.357746 -79.17532785 -45.64088892 -125.99682036 155.65031969 122.58143170 -295.19055478 -797.64901484 478.97550513 -433.12659612 -601.55693682 -96.3735 121.3548 -24.9512 -118.2372 -15.1529 -133.3601 Oct30-2023 13:48:34 Nodes: 1 Procs: 1 Oct30-2023 13:48:34 Nodes: 1 Procs: 1 0 Oct30-2023 13:48:34 Nodes: 1 Procs: 1 Oct30-2023 13:48:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct30-2023 13:48:35 Nodes: 1 Procs: 1 Oct30-2023 13:48:36 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Oct30-2023 13:48:38 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -4.89998149 -4.90027959 -4.90046131 -4.90051358 -4.90054927 -4.90056621 -4.90056987 -4.90056994 -4.90056819 -4.90056871 -4.90056701 -4.90055871 -4.90054705 -4.90052959 -4.90051090 -4.90050602 -4.90053381 -4.90059294 -4.90064610 -4.90081620 -4.90080358 -4.90087629 -4.90092121 -4.90092902 -4.90093471 -4.90093310 -4.90093312 -4.90092091 -4.90089646 -4.90089249 GEOMETRY CONVERGED