ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 00:12:44 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.01 0.40 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 Mar10-2024 00:12:44 Nodes: 1 Procs: 1 Mar10-2024 00:12:44 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 00:12:45 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.04 0.65 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Mar10-2024 00:12:44 Nodes: 1 Procs: 1 Mar10-2024 00:12:44 Nodes: 1 Procs: 1 0 Mar10-2024 00:12:45 Nodes: 1 Procs: 1 Mar10-2024 00:12:45 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 00:12:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.41 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 Mar10-2024 00:12:44 Nodes: 1 Procs: 1 Mar10-2024 00:12:44 Nodes: 1 Procs: 1 0 Mar10-2024 00:12:45 Nodes: 1 Procs: 1 Mar10-2024 00:12:45 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar10-2024 00:12:46 Nodes: 1 Procs: 1 Mar10-2024 00:12:47 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 00:12:48 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) 0.44 0.03 0.51 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 Mar10-2024 00:12:44 Nodes: 1 Procs: 1 Mar10-2024 00:12:44 Nodes: 1 Procs: 1 0 Mar10-2024 00:12:45 Nodes: 1 Procs: 1 Mar10-2024 00:12:45 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar10-2024 00:12:46 Nodes: 1 Procs: 1 Mar10-2024 00:12:47 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar10-2024 00:12:48 Nodes: 1 Procs: 1 Mar10-2024 00:12:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 00:12:50 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 790.4859610000003 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16.711239 9.192873 41.571802 37.689168 0.159260 53.488400 29.654721 11.530738 53.973219 22.836052 49.631098 1.008729 35.356943 116.372495 45.488620 71.737560 113.175667 44.559172 58.607020 223.757286 5.867912 1476.116749 1434.411264 65.518544 1112.243724 515.656242 580.547191 17.287344 501.661950 221.357961 192.043381 29.384934 65.747896 271.180805 471.664919 492.371796 241.500125 -47.871 233.784 0.103 0.216 0.213 100.186 0.01794427 8.675593 1.000000 298.150000 9382.2049 9441.5013 11391.5494 1 NOSYM 298.15 45.889 35.266 75.955 157.111 0.889 0.889 53.376 55.153 2.981 2.981 65.873 71.834 790.4859610000003 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-3.717 -3.219 -3.017 -2.902 -2.448 -2.422 -1.805 -1.625 -1.151 -1.125 A A A A A A A A A A A A A A A A A A A A 0.00000000020101 0.00023092050780 0.00017135642554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 15 1 1 -1.852533 0.149744 -1.362856 1.062577 1.515252 -1.559467 0.843250 -1.720021 -1.444928 -1.548387 -2.439765 0.345976 3.014154 -0.285585 -2.605537 3.016697 -0.186231 0.135727 -1.363653 2.764462 -2.402193 -1.053693 2.640152 0.335498 -1.720538 -2.498640 -2.390414 0.090739 -0.003680 0.327961 1.069769 -0.904258 2.490570 -1.391104 -0.030300 2.483221 0.690270 1.549260 2.246658 -0.790678 1.733531 -1.134729 -1.045521 -1.590370 -1.075872 1.959908 -0.166629 -1.235123 -0.020482 0.135561 1.921348 0.170895 2.246276 1.767264 0.679931 -1.401360 3.239795 1 3 -3 -1.852533 0.149744 -1.362856 Rho 0.3189360E+03 3,-3 2 3 -3 1.062577 1.515252 -1.559467 Rho 0.3189287E+03 3,-3 3 3 -3 0.843250 -1.720021 -1.444928 Rho 0.3189280E+03 3,-3 4 3 -3 -1.548387 -2.439765 0.345976 Rho 0.3193839E+03 3,-3 5 3 -3 3.014154 -0.285585 -2.605537 Rho 0.3193650E+03 3,-3 6 3 -3 3.016697 -0.186231 0.135727 Rho 0.3193792E+03 3,-3 7 3 -3 -1.363653 2.764462 -2.402193 Rho 0.3193735E+03 3,-3 8 3 -3 -1.053693 2.640152 0.335498 Rho 0.3193114E+03 3,-3 9 3 -3 -1.720538 -2.498640 -2.390414 Rho 0.3193598E+03 3,-3 10 3 -3 0.090739 -0.003680 0.327961 Rho 0.3187246E+03 3,-3 11 3 -3 1.069769 -0.904258 2.490570 Rho 0.3186781E+03 3,-3 12 3 -3 -1.391104 -0.030300 2.483221 Rho 0.3190246E+03 3,-3 13 3 -3 0.690270 1.549260 2.246658 Rho 0.3187154E+03 3,-3 14 3 -3 -0.790678 1.733531 -1.134729 Rho 0.4361415E+07 3,-3 15 3 -3 -1.045521 -1.590370 -1.075872 Rho 0.4361415E+07 3,-3 16 3 -3 1.959908 -0.166629 -1.235123 Rho 0.4361415E+07 3,-3 17 3 -3 -0.020482 0.135561 1.921348 Rho 0.2439684E+04 3,-3 18 3 -3 0.170895 2.246276 1.767264 Rho 0.4445205E+00 3,-3 19 3 -3 0.679931 -1.401360 3.239795 Rho 0.4554428E+00 3,-3 20 3 +1 1.796421 -0.483307 1.168879 Rho 0.5391344E-02 |GRAD(Rho)| 0.4487258E-17 GRAD(Rho)x -0.2005774E-17 GRAD(Rho)y 0.7386127E-18 GRAD(Rho)z -0.3945479E-17 Laplacian 0.2409290E-01 (-1/4)Del**2(Rho)) -0.6023225E-02 Diamond 0.6924374E-03 Metallicity 0.4741173E+00 Ellipticity -0.3432737E+01 Gb(Abramov) 0.4491436E-02 Vb(Abramov) -0.2959647E-02 Hb(Abramov) 0.1531789E-02 Ex_ueg -0.6982021E-03 Ec_ueg -0.1637926E-03 Delta_ex -0.1274871E-02 Delta_ec 0.8646370E-03 Delta_et -0.4760642E-02 Pxc 0.4262720E+01 Qxc -0.1474458E+01 3,+1 21 3 +1 -0.807506 0.101380 -0.563600 Rho 0.2931875E-01 |GRAD(Rho)| 0.4529264E-14 GRAD(Rho)x -0.3121866E-14 GRAD(Rho)y 0.1019573E-14 GRAD(Rho)z -0.3119079E-14 Laplacian 0.1154646E+00 (-1/4)Del**2(Rho)) -0.2886614E-01 Diamond 0.1880505E-01 Metallicity 0.1663694E+01 Ellipticity -0.7264717E+01 Gb(Abramov) 0.2724817E-01 Vb(Abramov) -0.2563019E-01 Hb(Abramov) 0.1617976E-02 Ex_ueg -0.6676963E-02 Ec_ueg -0.1308521E-02 Delta_ex -0.7494855E-02 Delta_ec 0.1958842E-02 Delta_et -0.1796888E-01 Pxc 0.5102678E+01 Qxc -0.3826166E+01 3,+1 22 3 -1 -1.343559 0.881682 -1.245388 Rho 0.1495154E+00 |GRAD(Rho)| 0.5181936E-13 GRAD(Rho)x 0.2688628E-13 GRAD(Rho)y 0.4418183E-13 GRAD(Rho)z 0.3215557E-14 Laplacian 0.5862260E+00 (-1/4)Del**2(Rho)) -0.1465565E+00 Diamond 0.1181761E+01 Metallicity 0.4950979E+01 Ellipticity 0.4359174E-01 Gb(Abramov) 0.2186374E+00 Vb(Abramov) -0.2907182E+00 Hb(Abramov) -0.7208087E-01 Ex_ueg -0.5860925E-01 Ec_ueg -0.8412498E-02 Delta_ex -0.6288892E-01 Delta_ec 0.1485697E-01 Delta_et -0.1976201E+00 Pxc 0.6966926E+01 Qxc -0.4232957E+01 3,-1 23 3 -1 -0.463798 -0.771481 -0.337703 Rho 0.4724877E-01 |GRAD(Rho)| 0.7882651E-16 GRAD(Rho)x -0.4035752E-16 GRAD(Rho)y -0.5763593E-16 GRAD(Rho)z -0.3553854E-16 Laplacian 0.1836304E+00 (-1/4)Del**2(Rho)) -0.4590760E-01 Diamond 0.8372116E-01 Metallicity 0.2317320E+01 Ellipticity 0.2617805E-01 Gb(Abramov) 0.4833550E-01 Vb(Abramov) -0.5076340E-01 Hb(Abramov) -0.2427900E-02 Ex_ueg -0.1261554E-01 Ec_ueg -0.2263370E-02 Delta_ex -0.1478673E-01 Delta_ec 0.5268577E-02 Delta_et -0.5468883E-01 Pxc 0.5573785E+01 Qxc -0.2806588E+01 3,-1 24 3 -1 0.027110 0.081092 1.278828 Rho 0.1813647E+00 |GRAD(Rho)| 0.2579953E-15 GRAD(Rho)x 0.3881226E-16 GRAD(Rho)y -0.2690485E-16 GRAD(Rho)z -0.2536361E-15 Laplacian 0.5394170E+00 (-1/4)Del**2(Rho)) -0.1348542E+00 Diamond 0.1519631E+01 Metallicity 0.7423516E+01 Ellipticity 0.1512160E-01 Gb(Abramov) 0.2567516E+00 Vb(Abramov) -0.3786490E+00 Hb(Abramov) -0.1218974E+00 Ex_ueg -0.7582085E-01 Ec_ueg -0.1048071E-01 Delta_ex -0.6186457E-01 Delta_ec 0.1506021E-01 Delta_et -0.2112740E+00 Pxc 0.7234326E+01 Qxc -0.4107815E+01 3,-1 25 3 -1 -0.581710 0.066928 2.151320 Rho 0.2328635E+00 |GRAD(Rho)| 0.2301514E-15 GRAD(Rho)x -0.2119829E-15 GRAD(Rho)y -0.3898675E-16 GRAD(Rho)z 0.8070277E-16 Laplacian 0.1097280E+01 (-1/4)Del**2(Rho)) -0.2743200E+00 Diamond 0.3818961E+01 Metallicity 0.5535177E+01 Ellipticity 0.9647987E-02 Gb(Abramov) 0.4359482E+00 Vb(Abramov) -0.5975765E+00 Hb(Abramov) -0.1616283E+00 Ex_ueg -0.1058084E+00 Ec_ueg -0.1394718E-01 Delta_ex -0.1319591E+00 Delta_ec 0.2521457E-01 Delta_et -0.3520869E+00 Pxc 0.7586366E+01 Qxc -0.5233447E+01 3,-1 26 3 -1 -0.339127 0.840918 -0.367447 Rho 0.4456887E-01 |GRAD(Rho)| 0.2189067E-16 GRAD(Rho)x 0.1706560E-16 GRAD(Rho)y -0.9973389E-17 GRAD(Rho)z 0.9407360E-17 Laplacian 0.1703006E+00 (-1/4)Del**2(Rho)) -0.4257514E-01 Diamond 0.7044950E-01 Metallicity 0.2266991E+01 Ellipticity 0.2919865E-01 Gb(Abramov) 0.4446967E-01 Vb(Abramov) -0.4636420E-01 Hb(Abramov) -0.1894533E-02 Ex_ueg -0.1167062E-01 Ec_ueg -0.2116937E-02 Delta_ex -0.1344931E-01 Delta_ec 0.4774720E-02 Delta_et -0.4878796E-01 Pxc 0.5512975E+01 Qxc -0.2816775E+01 3,-1 27 3 -1 1.903699 -0.528086 1.239284 Rho 0.5405327E-02 |GRAD(Rho)| 0.6801598E-17 GRAD(Rho)x -0.6064756E-17 GRAD(Rho)y 0.1585646E-17 GRAD(Rho)z 0.2639355E-17 Laplacian 0.2376343E-01 (-1/4)Del**2(Rho)) -0.5940856E-02 Diamond 0.8262155E-03 Metallicity 0.4827705E+00 Ellipticity 0.2047658E+01 Gb(Abramov) 0.4438583E-02 Vb(Abramov) -0.2936309E-02 Hb(Abramov) 0.1502274E-02 Ex_ueg -0.7006175E-03 Ec_ueg -0.1643971E-03 Delta_ex -0.1375935E-02 Delta_ec 0.1063297E-02 Delta_et -0.5785092E-02 Pxc 0.4261738E+01 Qxc -0.1294026E+01 3,-1 28 3 -1 1.353502 -0.984901 -1.335491 Rho 0.1475726E+00 |GRAD(Rho)| 0.5687830E-15 GRAD(Rho)x 0.3686152E-15 GRAD(Rho)y 0.4319733E-15 GRAD(Rho)z 0.3218725E-16 Laplacian 0.5823022E+00 (-1/4)Del**2(Rho)) -0.1455755E+00 Diamond 0.1155756E+01 Metallicity 0.4876867E+01 Ellipticity 0.4106063E-01 Gb(Abramov) 0.2153758E+00 Vb(Abramov) -0.2851760E+00 Hb(Abramov) -0.6980025E-01 Ex_ueg -0.5759604E-01 Ec_ueg -0.8288306E-02 Delta_ex -0.6226970E-01 Delta_ec 0.1480912E-01 Delta_et -0.1966307E+00 Pxc 0.6949073E+01 Qxc -0.4204820E+01 3,-1 29 3 -1 0.997767 -0.078027 -0.415670 Rho 0.4272749E-01 |GRAD(Rho)| 0.1943362E-15 GRAD(Rho)x 0.1706852E-15 GRAD(Rho)y -0.7658078E-17 GRAD(Rho)z -0.9259849E-16 Laplacian 0.1665717E+00 (-1/4)Del**2(Rho)) -0.4164292E-01 Diamond 0.6596295E-01 Metallicity 0.2160351E+01 Ellipticity 0.3116910E-01 Gb(Abramov) 0.4275584E-01 Vb(Abramov) -0.4386875E-01 Hb(Abramov) -0.1112914E-02 Ex_ueg -0.1103219E-01 Ec_ueg -0.2017007E-02 Delta_ex -0.1306333E-01 Delta_ec 0.4757134E-02 Delta_et -0.4808825E-01 Pxc 0.5469584E+01 Qxc -0.2746051E+01 3,-1 30 3 -1 1.469696 0.721789 -1.395253 Rho 0.1438356E+00 |GRAD(Rho)| 0.6392821E-13 GRAD(Rho)x -0.4734005E-13 GRAD(Rho)y 0.2567510E-13 GRAD(Rho)z 0.3444597E-13 Laplacian 0.5712126E+00 (-1/4)Del**2(Rho)) -0.1428031E+00 Diamond 0.1101551E+01 Metallicity 0.4763500E+01 Ellipticity 0.3696007E-01 Gb(Abramov) 0.2085759E+00 Vb(Abramov) -0.2743486E+00 Hb(Abramov) -0.6577275E-01 Ex_ueg -0.5565963E-01 Ec_ueg -0.8050080E-02 Delta_ex -0.6072444E-01 Delta_ec 0.1466065E-01 Delta_et -0.1940334E+00 Pxc 0.6914171E+01 Qxc -0.4142002E+01 3,-1 31 3 +1 0.588846 0.657802 -0.649663 Rho 0.2781270E-01 |GRAD(Rho)| 0.1436605E-16 GRAD(Rho)x -0.9496329E-17 GRAD(Rho)y -0.3548266E-17 GRAD(Rho)z -0.1017905E-16 Laplacian 0.1077670E+00 (-1/4)Del**2(Rho)) -0.2694175E-01 Diamond 0.1606801E-01 Metallicity 0.1632548E+01 Ellipticity -0.5410188E+01 Gb(Abramov) 0.2529178E-01 Vb(Abramov) -0.2364181E-01 Hb(Abramov) 0.1649967E-02 Ex_ueg -0.6223612E-02 Ec_ueg -0.1231346E-02 Delta_ex -0.6872690E-02 Delta_ec 0.1785668E-02 Delta_et -0.1618169E-01 Pxc 0.5054318E+01 Qxc -0.3848806E+01 3,+1 32 3 -1 -0.038651 -1.643895 -1.261703 Rho 0.1459304E+00 |GRAD(Rho)| 0.9546341E-16 GRAD(Rho)x 0.7901123E-16 GRAD(Rho)y 0.2097254E-17 GRAD(Rho)z 0.5353587E-16 Laplacian 0.5746792E+00 (-1/4)Del**2(Rho)) -0.1436698E+00 Diamond 0.1126746E+01 Metallicity 0.4850248E+01 Ellipticity 0.4022221E-01 Gb(Abramov) 0.2119189E+00 Vb(Abramov) -0.2801680E+00 Hb(Abramov) -0.6824910E-01 Ex_ueg -0.5674306E-01 Ec_ueg -0.8183512E-02 Delta_ex -0.6130006E-01 Delta_ec 0.1468059E-01 Delta_et -0.1946688E+00 Pxc 0.6933827E+01 Qxc -0.4175587E+01 3,-1 33 3 +1 0.523124 -0.741530 -0.605649 Rho 0.2864346E-01 |GRAD(Rho)| 0.1659149E-16 GRAD(Rho)x 0.4205272E-17 GRAD(Rho)y -0.1588425E-16 GRAD(Rho)z -0.2298678E-17 Laplacian 0.1133100E+00 (-1/4)Del**2(Rho)) -0.2832749E-01 Diamond 0.1759163E-01 Metallicity 0.1630751E+01 Ellipticity -0.5306794E+01 Gb(Abramov) 0.2658418E-01 Vb(Abramov) -0.2484086E-01 Hb(Abramov) 0.1743317E-02 Ex_ueg -0.6472705E-02 Ec_ueg -0.1273850E-02 Delta_ex -0.7283637E-02 Delta_ec 0.1877117E-02 Delta_et -0.1712966E-01 Pxc 0.5081214E+01 Qxc -0.3880226E+01 3,+1 34 3 -1 0.196187 1.602773 -1.349798 Rho 0.1515472E+00 |GRAD(Rho)| 0.5656877E-09 GRAD(Rho)x 0.5482744E-09 GRAD(Rho)y -0.7191766E-10 GRAD(Rho)z -0.1192714E-09 Laplacian 0.5968082E+00 (-1/4)Del**2(Rho)) -0.1492020E+00 Diamond 0.1227473E+01 Metallicity 0.4973837E+01 Ellipticity 0.3814015E-01 Gb(Abramov) 0.2231525E+00 Vb(Abramov) -0.2971029E+00 Hb(Abramov) -0.7395044E-01 Ex_ueg -0.5967361E-01 Ec_ueg -0.8542631E-02 Delta_ex -0.6428345E-01 Delta_ec 0.1515716E-01 Delta_et -0.2021831E+00 Pxc 0.6985390E+01 Qxc -0.4241127E+01 3,-1 35 3 +1 -0.286551 1.461966 0.911985 Rho 0.1212916E-01 |GRAD(Rho)| 0.1572846E-16 GRAD(Rho)x 0.3583664E-17 GRAD(Rho)y -0.7912982E-17 GRAD(Rho)z 0.1311207E-16 Laplacian 0.5175322E-01 (-1/4)Del**2(Rho)) -0.1293831E-01 Diamond 0.2016768E-02 Metallicity 0.8525635E+00 Ellipticity -0.1378020E+01 Gb(Abramov) 0.1046399E-01 Vb(Abramov) -0.7989678E-02 Hb(Abramov) 0.2474314E-02 Ex_ueg -0.2058223E-02 Ec_ueg -0.4655346E-03 Delta_ex -0.2526122E-02 Delta_ec 0.6271669E-03 Delta_et -0.4749099E-02 Pxc 0.4421204E+01 Qxc -0.4027830E+01 3,+1 36 3 -1 2.532021 -0.231109 -1.976189 Rho 0.2466308E+00 |GRAD(Rho)| 0.5616500E-15 GRAD(Rho)x 0.5372222E-16 GRAD(Rho)y -0.1372871E-16 GRAD(Rho)z -0.5589062E-15 Laplacian 0.9051615E+00 (-1/4)Del**2(Rho)) -0.2262904E+00 Diamond 0.3283304E+01 Metallicity 0.7384127E+01 Ellipticity 0.2403329E-01 Gb(Abramov) 0.4293531E+00 Vb(Abramov) -0.6324157E+00 Hb(Abramov) -0.2030627E+00 Ex_ueg -0.1142303E+00 Ec_ueg -0.1489868E-01 Delta_ex -0.1100173E+00 Delta_ec 0.1960687E-01 Delta_et -0.2707766E+00 Pxc 0.7667142E+01 Qxc -0.5611157E+01 3,-1 37 3 -1 2.534697 -0.177488 -0.491736 Rho 0.2490673E+00 |GRAD(Rho)| 0.3308363E-15 GRAD(Rho)x 0.2059984E-17 GRAD(Rho)y -0.5134714E-17 GRAD(Rho)z 0.3307901E-15 Laplacian 0.8786763E+00 (-1/4)Del**2(Rho)) -0.2196691E+00 Diamond 0.3273911E+01 Metallicity 0.7732359E+01 Ellipticity 0.2269209E-02 Gb(Abramov) 0.4295394E+00 Vb(Abramov) -0.6394098E+00 Hb(Abramov) -0.2098703E+00 Ex_ueg -0.1157375E+00 Ec_ueg -0.1506816E-01 Delta_ex -0.1073211E+00 Delta_ec 0.1941729E-01 Delta_et -0.2702741E+00 Pxc 0.7680929E+01 Qxc -0.5527087E+01 3,-1 38 3 -1 -1.460538 -0.658445 -1.217446 Rho 0.1422151E+00 |GRAD(Rho)| 0.9783300E-12 GRAD(Rho)x 0.3562593E-12 GRAD(Rho)y -0.9064819E-12 GRAD(Rho)z 0.9219299E-13 Laplacian 0.5604311E+00 (-1/4)Del**2(Rho)) -0.1401078E+00 Diamond 0.1064540E+01 Metallicity 0.4764317E+01 Ellipticity 0.4121488E-01 Gb(Abramov) 0.2046582E+00 Vb(Abramov) -0.2692086E+00 Hb(Abramov) -0.6455038E-01 Ex_ueg -0.5482511E-01 Ec_ueg -0.7947048E-02 Delta_ex -0.5939646E-01 Delta_ec 0.1439317E-01 Delta_et -0.1901099E+00 Pxc 0.6898802E+01 Qxc -0.4126712E+01 3,-1 39 3 -1 0.761908 -1.288488 3.073170 Rho 0.3331091E+00 |GRAD(Rho)| 0.1137994E-12 GRAD(Rho)x 0.5161617E-13 GRAD(Rho)y 0.4301684E-13 GRAD(Rho)z -0.9184564E-13 Laplacian -0.1796932E+01 (-1/4)Del**2(Rho)) 0.4492330E+00 Diamond 0.6489875E+01 Metallicity -0.6138454E+01 Ellipticity 0.1362038E-01 Gb(Abramov) 0.1601107E+00 Vb(Abramov) -0.7694543E+00 Hb(Abramov) -0.6093437E+00 Ex_ueg -0.1705429E+00 Ec_ueg -0.2111384E-01 Delta_ex 0.1821272E+00 Delta_ec 0.6208282E-01 Delta_et -0.1500468E+01 Pxc 0.8077303E+01 Qxc 0.2933616E+01 3,-1 40 3 -1 -1.101401 2.292622 -1.820069 Rho 0.2477794E+00 |GRAD(Rho)| 0.4298187E-14 GRAD(Rho)x 0.3576187E-14 GRAD(Rho)y -0.1890740E-14 GRAD(Rho)z 0.1452722E-14 Laplacian 0.9111151E+00 (-1/4)Del**2(Rho)) -0.2277788E+00 Diamond 0.3319129E+01 Metallicity 0.7392907E+01 Ellipticity 0.1972607E-01 Gb(Abramov) 0.4325104E+00 Vb(Abramov) -0.6372421E+00 Hb(Abramov) -0.2047316E+00 Ex_ueg -0.1149402E+00 Ec_ueg -0.1497854E-01 Delta_ex -0.1108541E+00 Delta_ec 0.1966883E-01 Delta_et -0.2714754E+00 Pxc 0.7673660E+01 Qxc -0.5636028E+01 3,-1 41 3 -1 -0.931761 2.224053 -0.337615 Rho 0.2386039E+00 |GRAD(Rho)| 0.9432959E-13 GRAD(Rho)x 0.1420453E-13 GRAD(Rho)y -0.4937538E-13 GRAD(Rho)z -0.7910990E-13 Laplacian 0.8504092E+00 (-1/4)Del**2(Rho)) -0.2126023E+00 Diamond 0.3005497E+01 Metallicity 0.7437857E+01 Ellipticity 0.1233258E-01 Gb(Abramov) 0.4052858E+00 Vb(Abramov) -0.5979693E+00 Hb(Abramov) -0.1926835E+00 Ex_ueg -0.1093004E+00 Ec_ueg -0.1434266E-01 Delta_ex -0.1026916E+00 Delta_ec 0.1899964E-01 Delta_et -0.2639176E+00 Pxc 0.7620652E+01 Qxc -0.5404926E+01 3,-1 42 3 -1 -0.260592 2.308206 1.231290 Rho 0.2653290E-01 |GRAD(Rho)| 0.2125063E-14 GRAD(Rho)x -0.1229584E-14 GRAD(Rho)y 0.1732110E-15 GRAD(Rho)z -0.1724533E-14 Laplacian 0.9038293E-01 (-1/4)Del**2(Rho)) -0.2259573E-01 Diamond 0.2769141E-01 Metallicity 0.1799566E+01 Ellipticity 0.6739172E-01 Gb(Abramov) 0.2184091E-01 Vb(Abramov) -0.2108609E-01 Hb(Abramov) 0.7548241E-03 Ex_ueg -0.5844732E-02 Ec_ueg -0.1166199E-02 Delta_ex -0.7202425E-02 Delta_ec 0.4195525E-02 Delta_et -0.3707325E-01 Pxc 0.5011781E+01 Qxc -0.1716692E+01 3,-1 43 3 -1 0.254835 0.711439 2.038437 Rho 0.1823581E+00 |GRAD(Rho)| 0.2960037E-11 GRAD(Rho)x -0.1215251E-11 GRAD(Rho)y -0.2661168E-11 GRAD(Rho)z -0.4507472E-12 Laplacian 0.4690045E+00 (-1/4)Del**2(Rho)) -0.1172511E+00 Diamond 0.1404840E+01 Metallicity 0.8616112E+01 Ellipticity 0.8355885E-01 Gb(Abramov) 0.2465422E+00 Vb(Abramov) -0.3758333E+00 Hb(Abramov) -0.1292911E+00 Ex_ueg -0.7637512E-01 Ec_ueg -0.1054617E-01 Delta_ex -0.5443598E-01 Delta_ec 0.1410304E-01 Delta_et -0.2007000E+00 Pxc 0.7241976E+01 Qxc -0.3859875E+01 3,-1 44 3 -1 -1.411386 -2.082717 -1.786635 Rho 0.2456129E+00 |GRAD(Rho)| 0.4271459E-15 GRAD(Rho)x -0.1953190E-15 GRAD(Rho)y -0.3259112E-15 GRAD(Rho)z -0.1951564E-15 Laplacian 0.9087573E+00 (-1/4)Del**2(Rho)) -0.2271893E+00 Diamond 0.3273586E+01 Metallicity 0.7304387E+01 Ellipticity 0.2490597E-01 Gb(Abramov) 0.4280393E+00 Vb(Abramov) -0.6288894E+00 Hb(Abramov) -0.2008500E+00 Ex_ueg -0.1136021E+00 Ec_ueg -0.1482798E-01 Delta_ex -0.1103015E+00 Delta_ec 0.1965049E-01 Delta_et -0.2710837E+00 Pxc 0.7661338E+01 Qxc -0.5613169E+01 3,-1 45 3 -1 -1.319291 -2.052375 -0.304759 Rho 0.2490869E+00 |GRAD(Rho)| 0.1545503E-14 GRAD(Rho)x -0.6972233E-15 GRAD(Rho)y 0.1138846E-14 GRAD(Rho)z 0.7781319E-15 Laplacian 0.8789904E+00 (-1/4)Del**2(Rho)) -0.2197476E+00 Diamond 0.3275007E+01 Metallicity 0.7730612E+01 Ellipticity 0.1963209E-02 Gb(Abramov) 0.4296290E+00 Vb(Abramov) -0.6395104E+00 Hb(Abramov) -0.2098814E+00 Ex_ueg -0.1157496E+00 Ec_ueg -0.1506953E-01 Delta_ex -0.1073597E+00 Delta_ec 0.1942030E-01 Delta_et -0.2703006E+00 Pxc 0.7681040E+01 Qxc -0.5528221E+01 3,-1 46 3 -1 0.406918 -0.287585 2.161057 Rho 0.1829720E+00 |GRAD(Rho)| 0.4402685E-13 GRAD(Rho)x -0.2363573E-13 GRAD(Rho)y 0.2329384E-13 GRAD(Rho)z -0.2893290E-13 Laplacian 0.4900944E+00 (-1/4)Del**2(Rho)) -0.1225236E+00 Diamond 0.1482887E+01 Metallicity 0.8291653E+01 Ellipticity 0.9215157E-01 Gb(Abramov) 0.2510029E+00 Vb(Abramov) -0.3794823E+00 Hb(Abramov) -0.1284793E+00 Ex_ueg -0.7671811E-01 Ec_ueg -0.1058665E-01 Delta_ex -0.5699825E-01 Delta_ec 0.1484737E-01 Delta_et -0.2117050E+00 Pxc 0.7246684E+01 Qxc -0.3838945E+01 3,-1 47 3 -1 0.283640 2.088680 1.872434 Rho 0.3225851E+00 |GRAD(Rho)| 0.1606422E-15 GRAD(Rho)x 0.5992080E-16 GRAD(Rho)y 0.1465545E-15 GRAD(Rho)z -0.2715122E-16 Laplacian -0.1693600E+01 (-1/4)Del**2(Rho)) 0.4233999E+00 Diamond 0.5939063E+01 Metallicity -0.6173664E+01 Ellipticity 0.1120225E-01 Gb(Abramov) 0.1533882E+00 Vb(Abramov) -0.7301763E+00 Hb(Abramov) -0.5767881E+00 Ex_ueg -0.1633970E+00 Ec_ueg -0.2033529E-01 Delta_ex 0.1693207E+00 Delta_ec 0.5884950E-01 Delta_et -0.1402459E+01 Pxc 0.8035147E+01 Qxc 0.2877182E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 22 38 34 30 40 41 26 32 45 44 23 28 36 37 29 27 42 24 46 25 43 39 47 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 9 11 13 14 14 14 15 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 15 18 14 15 16 17 19 18 1.920406 1.939491 1.913792 1.933682 1.731353 1.747200 2.436033 1.928851 1.730894 1.734539 2.404042 1.924571 1.733095 1.731016 2.442044 3.138690 1.924762 1.603322 1.610554 1.490576 1.615408 0.980011 0.992673 1.920948 1.940070 1.914307 1.934230 1.731375 1.747255 2.436662 1.929397 1.730954 1.734563 2.405005 1.925103 1.733126 1.731070 2.442944 3.159741 1.953392 1.603344 1.611030 1.490589 1.615973 0.980385 0.992889 23 23 23 23 21 21 27 23 21 21 27 23 21 21 27 35 26 21 21 19 21 17 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O W W O W O O O O O O O P O O O H H -0.9684 -0.9684 2.4090 2.3841 -0.9696 2.3932 -0.7506 -0.7475 -0.7499 -0.7449 -0.8093 -0.7495 -1.0779 1.9545 -0.7041 -0.8435 -0.7185 0.3194 0.3418 1.9469 1.9475 2.1013 2.1040 1.9467 2.0988 1.9730 1.9695 1.9721 1.9708 1.9709 1.9687 1.8808 2.6400 1.8702 1.9074 1.8657 0.5546 0.5682 4.9855 4.9844 6.1140 6.1134 4.9865 6.1115 4.7397 4.7410 4.7400 4.7368 4.8011 4.7441 5.1602 7.6005 4.7915 4.8950 4.8096 0.1260 0.0900 0.0360 0.0366 3.3491 3.3720 0.0364 3.3701 0.0380 0.0370 0.0378 0.0373 0.0372 0.0367 0.0368 0.8050 0.0424 0.0411 0.0432 0.0000 0.0000 0.0000 0.0000 14.0266 14.0264 0.0000 14.0264 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 O O W W O W O O O O O O O P O O O H H -0.923456 -0.918914 2.429144 2.423390 -0.921491 2.426634 -0.791683 -0.787661 -0.785663 -0.781813 -0.778860 -0.791442 -1.049771 2.019925 -0.516591 -0.922843 -0.549090 0.086858 0.133327 -0.744511 -0.730005 1.924980 1.930401 -0.740065 1.933616 -0.653983 -0.662080 -0.648541 -0.649509 -0.660534 -0.666224 -0.799805 1.592526 -0.645137 -0.858280 -0.660820 0.339323 0.398649 -0.778887 -0.769720 1.985424 1.970961 -0.784009 1.961728 -0.643511 -0.659307 -0.644139 -0.646097 -0.725302 -0.667667 -0.804341 1.545313 -0.557843 -0.840094 -0.775781 0.486484 0.346788 1.38825908 0.18495556 1.82996908 2.30439985 -8.22816295 -2.10884755 6.49590234 6.18304342 -6.09579599 2.04511954 -130.1528 127.9858 -14.0849 -130.5972 -2.4350 -149.2842 Mar10-2024 00:12:44 Nodes: 1 Procs: 1 Mar10-2024 00:12:44 Nodes: 1 Procs: 1 0 Mar10-2024 00:12:45 Nodes: 1 Procs: 1 Mar10-2024 00:12:45 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar10-2024 00:12:46 Nodes: 1 Procs: 1 Mar10-2024 00:12:47 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar10-2024 00:12:48 Nodes: 1 Procs: 1 Mar10-2024 00:12:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar10-2024 00:12:50 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -5.10221790 -5.37820326 -5.24301383 -5.44131531 -5.47254185 -5.48255053 -5.48361941 -5.48429201 -5.48506306 -5.48556749 -5.48577321 -5.48599560 -5.48611399 -5.48608721 -5.48609428 -5.48609314 GEOMETRY CONVERGED