ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 06:36:05 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.62 0.02 0.66 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 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 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Mar04-2024 06:36:05 Nodes: 1 Procs: 1 Mar04-2024 06:36:06 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 06:36:06 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.73 0.04 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar04-2024 06:36:05 Nodes: 1 Procs: 1 Mar04-2024 06:36:06 Nodes: 1 Procs: 1 0 Mar04-2024 06:36:06 Nodes: 1 Procs: 1 Mar04-2024 06:36:07 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 06:36:08 Silicon (TZP, 1s frozen) kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.04 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 Mar04-2024 06:36:05 Nodes: 1 Procs: 1 Mar04-2024 06:36:06 Nodes: 1 Procs: 1 0 Mar04-2024 06:36:06 Nodes: 1 Procs: 1 Mar04-2024 06:36:07 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 06:36:08 Nodes: 1 Procs: 1 Mar04-2024 06:36:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 06:36:09 Silicon (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 811.7741000000004 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-2.242873 0.528418 0.283363 2.865625 3.078724 -0.163649 -2.178958 -0.419174 1.291730 0.436992 0.865387 -3.248172 -0.072163 0.838099 2.609152 -0.544672 -2.254399 -1.305924 -0.372497 -2.446643 2.323481 0.080354 2.739185 -0.499391 -0.495765 -0.017185 -0.033814 1.423056 1 3 -3 -2.573021 2.777502 1.763996 Rho 0.3193770E+03 3,-3 2 3 -3 2.162106 1.286992 0.001785 Rho 0.3189724E+03 3,-3 3 3 -3 1.120160 -3.698529 1.596786 Rho 0.3193801E+03 3,-3 4 3 -3 -1.458548 -0.903097 1.381578 Rho 0.3188472E+03 3,-3 5 3 -3 1.506735 4.003388 0.268946 Rho 0.3193902E+03 3,-3 6 3 -3 -3.757543 3.184342 -0.711388 Rho 0.3193584E+03 3,-3 7 3 -3 4.237275 -0.590540 0.397586 Rho 0.3193900E+03 3,-3 8 3 -3 -0.960547 -2.849845 -0.350394 Rho 0.3189613E+03 3,-3 9 3 -3 0.955371 -4.757560 -0.964450 Rho 0.3193621E+03 3,-3 10 3 -3 -1.021307 3.278734 -0.808763 Rho 0.3190466E+03 3,-3 11 3 -3 -3.041091 0.555462 -0.151578 Rho 0.3189758E+03 3,-3 12 3 -3 0.961716 -1.001347 0.424777 Rho 0.3187026E+03 3,-3 13 3 -3 -3.748493 -2.203519 -0.282729 Rho 0.3193995E+03 3,-3 14 3 -3 -1.853902 -0.946416 -2.041533 Rho 0.3193888E+03 3,-3 15 3 -3 2.444759 -2.451391 -0.828707 Rho 0.3190482E+03 3,-3 16 3 -3 1.249195 2.668672 -2.242873 Rho 0.3194015E+03 3,-3 17 3 -3 0.528418 0.283363 2.865625 Rho 0.3188277E+03 3,-3 18 3 -3 3.078724 -0.163649 -2.178958 Rho 0.3193989E+03 3,-3 19 3 -3 -0.419174 1.291730 0.436992 Rho 0.3187033E+03 3,-3 20 3 -3 0.865387 -3.248172 -0.072163 Rho 0.1240651E+06 3,-3 21 3 -3 0.838099 2.609152 -0.544672 Rho 0.1240649E+06 3,-3 22 3 -3 -2.254399 -1.305924 -0.372497 Rho 0.1240647E+06 3,-3 23 3 -3 -2.446643 2.323481 0.080354 Rho 0.1240651E+06 3,-3 24 3 -3 2.739185 -0.499391 -0.495765 Rho 0.1240649E+06 3,-3 25 3 -3 -0.017185 -0.033814 1.423056 Rho 0.1943426E+04 3,-3 26 3 +1 -0.432910 -1.567926 0.331644 Rho 0.1255977E-01 |GRAD(Rho)| 0.7005852E-17 GRAD(Rho)x 0.6224541E-17 GRAD(Rho)y 0.3677820E-18 GRAD(Rho)z -0.3194024E-17 Laplacian 0.5397994E-01 (-1/4)Del**2(Rho)) -0.1349498E-01 Diamond 0.1966379E-02 Metallicity 0.8663303E+00 Ellipticity -0.1278350E+01 Gb(Abramov) 0.1094518E-01 Vb(Abramov) -0.8395366E-02 Hb(Abramov) 0.2549809E-02 Ex_ueg -0.2156224E-02 Ec_ueg -0.4854711E-03 Delta_ex -0.2594083E-02 Delta_ec 0.5374221E-03 Delta_et -0.4197173E-02 Pxc 0.4441508E+01 Qxc -0.4826901E+01 3,+1 27 3 +1 -1.602816 0.361232 0.386925 Rho 0.1271793E-01 |GRAD(Rho)| 0.1008532E-16 GRAD(Rho)x -0.8286960E-17 GRAD(Rho)y 0.4641647E-17 GRAD(Rho)z 0.3390435E-17 Laplacian 0.5398972E-01 (-1/4)Del**2(Rho)) -0.1349743E-01 Diamond 0.1958895E-02 Metallicity 0.8844291E+00 Ellipticity -0.1273301E+01 Gb(Abramov) 0.1098787E-01 Vb(Abramov) -0.8478317E-02 Hb(Abramov) 0.2509556E-02 Ex_ueg -0.2192504E-02 Ec_ueg -0.4928120E-03 Delta_ex -0.2592217E-02 Delta_ec 0.5174273E-03 Delta_et -0.4071613E-02 Pxc 0.4448968E+01 Qxc -0.5009819E+01 3,+1 28 3 -1 0.914511 -4.052259 -0.550047 Rho 0.2163075E+00 |GRAD(Rho)| 0.3377119E-15 GRAD(Rho)x 0.1654086E-16 GRAD(Rho)y -0.2475234E-15 GRAD(Rho)z 0.2291461E-15 Laplacian 0.8201666E+00 (-1/4)Del**2(Rho)) -0.2050417E+00 Diamond 0.2540627E+01 Metallicity 0.6548832E+01 Ellipticity 0.1980405E-01 Gb(Abramov) 0.3604917E+00 Vb(Abramov) -0.5159417E+00 Hb(Abramov) -0.1554500E+00 Ex_ueg -0.9589897E-01 Ec_ueg -0.1281672E-01 Delta_ex -0.9633782E-01 Delta_ec 0.1846320E-01 Delta_et -0.2536808E+00 Pxc 0.7482334E+01 Qxc -0.5217829E+01 3,-1 29 3 -1 1.002205 -3.489723 0.821000 Rho 0.2224233E+00 |GRAD(Rho)| 0.3370902E-15 GRAD(Rho)x 0.3209238E-16 GRAD(Rho)y -0.1611938E-15 GRAD(Rho)z -0.2943067E-15 Laplacian 0.7833398E+00 (-1/4)Del**2(Rho)) -0.1958349E+00 Diamond 0.2560817E+01 Metallicity 0.7182849E+01 Ellipticity 0.4338175E-02 Gb(Abramov) 0.3649988E+00 Vb(Abramov) -0.5341626E+00 Hb(Abramov) -0.1691638E+00 Ex_ueg -0.9953109E-01 Ec_ueg -0.1323255E-01 Delta_ex -0.9298225E-01 Delta_ec 0.1803576E-01 Delta_et -0.2503668E+00 Pxc 0.7521683E+01 Qxc -0.5155440E+01 3,-1 30 3 +1 1.522743 -1.918707 -0.140796 Rho 0.3611809E-01 |GRAD(Rho)| 0.8935986E-16 GRAD(Rho)x 0.5790830E-16 GRAD(Rho)y -0.5435093E-16 GRAD(Rho)z -0.4096083E-16 Laplacian 0.1527139E+00 (-1/4)Del**2(Rho)) -0.3817849E-01 Diamond 0.2864778E-01 Metallicity 0.1780775E+01 Ellipticity -0.2647627E+01 Gb(Abramov) 0.3678354E-01 Vb(Abramov) -0.3538859E-01 Hb(Abramov) 0.1394945E-02 Ex_ueg -0.8817621E-02 Ec_ueg -0.1663293E-02 Delta_ex -0.1019001E-01 Delta_ec 0.2055013E-02 Delta_et -0.1974028E-01 Pxc 0.5301304E+01 Qxc -0.4958612E+01 3,+1 31 3 -1 1.809036 -0.744829 -0.008678 Rho 0.1016166E+00 |GRAD(Rho)| 0.1132283E-15 GRAD(Rho)x -0.9509131E-16 GRAD(Rho)y -0.1860593E-16 GRAD(Rho)z 0.5858419E-16 Laplacian 0.3817078E+00 (-1/4)Del**2(Rho)) -0.9542695E-01 Diamond 0.4788382E+00 Metallicity 0.3994756E+01 Ellipticity 0.1017259E+00 Gb(Abramov) 0.1271525E+00 Vb(Abramov) -0.1588781E+00 Hb(Abramov) -0.3172558E-01 Ex_ueg -0.3502178E-01 Ec_ueg -0.5423087E-02 Delta_ex -0.3725116E-01 Delta_ec 0.1045159E-01 Delta_et -0.1300478E+00 Pxc 0.6457905E+01 Qxc -0.3564160E+01 3,-1 32 3 +1 0.988258 0.578299 0.432949 Rho 0.1524546E-01 |GRAD(Rho)| 0.3619052E-14 GRAD(Rho)x 0.2996437E-14 GRAD(Rho)y -0.1908223E-14 GRAD(Rho)z -0.6910772E-15 Laplacian 0.6382177E-01 (-1/4)Del**2(Rho)) -0.1595544E-01 Diamond 0.3130211E-02 Metallicity 0.1012073E+01 Ellipticity -0.1394415E+01 Gb(Abramov) 0.1332831E-01 Vb(Abramov) -0.1070117E-01 Hb(Abramov) 0.2627136E-02 Ex_ueg -0.2791937E-02 Ec_ueg -0.6113896E-03 Delta_ex -0.3254688E-02 Delta_ec 0.6698055E-03 Delta_et -0.5425392E-02 Pxc 0.4566544E+01 Qxc -0.4859154E+01 3,+1 33 3 -1 2.562509 -1.522802 -0.656016 Rho 0.1182691E+00 |GRAD(Rho)| 0.5814422E-15 GRAD(Rho)x -0.1795032E-16 GRAD(Rho)y 0.5735836E-15 GRAD(Rho)z 0.9356665E-16 Laplacian 0.4388529E+00 (-1/4)Del**2(Rho)) -0.1097132E+00 Diamond 0.6759247E+00 Metallicity 0.4474516E+01 Ellipticity 0.6309078E-01 Gb(Abramov) 0.1549611E+00 Vb(Abramov) -0.2002089E+00 Hb(Abramov) -0.4524786E-01 Ex_ueg -0.4287590E-01 Ec_ueg -0.6444441E-02 Delta_ex -0.4459842E-01 Delta_ec 0.1197320E-01 Delta_et -0.1537977E+00 Pxc 0.6653161E+01 Qxc -0.3724853E+01 3,-1 34 3 -1 -2.742161 1.381349 -0.042955 Rho 0.1550244E+00 |GRAD(Rho)| 0.1989227E-14 GRAD(Rho)x 0.5816745E-15 GRAD(Rho)y 0.1876808E-14 GRAD(Rho)z 0.3102716E-15 Laplacian 0.6095769E+00 (-1/4)Del**2(Rho)) -0.1523942E+00 Diamond 0.1271741E+01 Metallicity 0.5057294E+01 Ellipticity 0.4939597E-01 Gb(Abramov) 0.2300466E+00 Vb(Abramov) -0.3076989E+00 Hb(Abramov) -0.7765233E-01 Ex_ueg -0.6150615E-01 Ec_ueg -0.8765922E-02 Delta_ex -0.6586829E-01 Delta_ec 0.1511111E-01 Delta_et -0.2015108E+00 Pxc 0.7016507E+01 Qxc -0.4358931E+01 3,-1 35 3 -1 -2.514510 2.567029 0.981374 Rho 0.2218826E+00 |GRAD(Rho)| 0.5965762E-12 GRAD(Rho)x 0.4980848E-13 GRAD(Rho)y -0.1553865E-12 GRAD(Rho)z -0.5738269E-12 Laplacian 0.7803363E+00 (-1/4)Del**2(Rho)) -0.1950841E+00 Diamond 0.2542828E+01 Metallicity 0.7181304E+01 Ellipticity 0.4592939E-02 Gb(Abramov) 0.3635491E+00 Vb(Abramov) -0.5320141E+00 Hb(Abramov) -0.1684650E+00 Ex_ueg -0.9920860E-01 Ec_ueg -0.1319571E-01 Delta_ex -0.9256337E-01 Delta_ec 0.1797148E-01 Delta_et -0.2494075E+00 Pxc 0.7518249E+01 Qxc -0.5150572E+01 3,-1 36 3 -1 -3.144315 2.783385 -0.344020 Rho 0.2157151E+00 |GRAD(Rho)| 0.7504827E-12 GRAD(Rho)x 0.5554992E-12 GRAD(Rho)y -0.3687934E-12 GRAD(Rho)z 0.3444361E-12 Laplacian 0.8180926E+00 (-1/4)Del**2(Rho)) -0.2045232E+00 Diamond 0.2525592E+01 Metallicity 0.6535494E+01 Ellipticity 0.1915069E-01 Gb(Abramov) 0.3591254E+00 Vb(Abramov) -0.5137277E+00 Hb(Abramov) -0.1546023E+00 Ex_ueg -0.9554895E-01 Ec_ueg -0.1277655E-01 Delta_ex -0.9602448E-01 Delta_ec 0.1842797E-01 Delta_et -0.2531461E+00 Pxc 0.7478463E+01 Qxc -0.5210800E+01 3,-1 37 3 -1 -1.683939 2.815090 -0.382320 Rho 0.1401075E+00 |GRAD(Rho)| 0.4638010E-14 GRAD(Rho)x -0.3316927E-14 GRAD(Rho)y -0.2345936E-14 GRAD(Rho)z 0.2237346E-14 Laplacian 0.5134740E+00 (-1/4)Del**2(Rho)) -0.1283685E+00 Diamond 0.9673318E+00 Metallicity 0.5072206E+01 Ellipticity 0.7298855E-01 Gb(Abramov) 0.1940976E+00 Vb(Abramov) -0.2598266E+00 Hb(Abramov) -0.6572908E-01 Ex_ueg -0.5374443E-01 Ec_ueg -0.7813289E-02 Delta_ex -0.5432370E-01 Delta_ec 0.1341702E-01 Delta_et -0.1772019E+00 Pxc 0.6878592E+01 Qxc -0.4048865E+01 3,-1 38 3 +1 -0.977850 2.228584 -0.099674 Rho 0.3608159E-01 |GRAD(Rho)| 0.1029533E-15 GRAD(Rho)x -0.3086620E-16 GRAD(Rho)y 0.7790215E-16 GRAD(Rho)z -0.5981561E-16 Laplacian 0.1525850E+00 (-1/4)Del**2(Rho)) -0.3814624E-01 Diamond 0.2839528E-01 Metallicity 0.1779279E+01 Ellipticity -0.2590827E+01 Gb(Abramov) 0.3674297E-01 Vb(Abramov) -0.3533969E-01 Hb(Abramov) 0.1403277E-02 Ex_ueg -0.8805742E-02 Ec_ueg -0.1661362E-02 Delta_ex -0.1016598E-01 Delta_ec 0.2030903E-02 Delta_et -0.1950232E-01 Pxc 0.5300313E+01 Qxc -0.5005645E+01 3,+1 39 3 -1 -0.611097 -0.391354 1.394472 Rho 0.1277911E+00 |GRAD(Rho)| 0.3770870E-15 GRAD(Rho)x 0.3658673E-15 GRAD(Rho)y 0.7889497E-16 GRAD(Rho)z 0.4594955E-16 Laplacian 0.6441266E+00 (-1/4)Del**2(Rho)) -0.1610317E+00 Diamond 0.1286145E+01 Metallicity 0.3468512E+01 Ellipticity 0.2026128E-01 Gb(Abramov) 0.2004445E+00 Vb(Abramov) -0.2398573E+00 Hb(Abramov) -0.3941282E-01 Ex_ueg -0.4753930E-01 Ec_ueg -0.7037378E-02 Delta_ex -0.6911222E-01 Delta_ec 0.2160283E-01 Delta_et -0.2890133E+00 Pxc 0.6755257E+01 Qxc -0.3199221E+01 3,-1 40 3 -1 -0.147503 2.941097 -0.667569 Rho 0.1207749E+00 |GRAD(Rho)| 0.1173007E-14 GRAD(Rho)x 0.1148821E-14 GRAD(Rho)y 0.2272759E-15 GRAD(Rho)z 0.6709348E-16 Laplacian 0.4472566E+00 (-1/4)Del**2(Rho)) -0.1118142E+00 Diamond 0.7071884E+00 Metallicity 0.4546574E+01 Ellipticity 0.6400839E-01 Gb(Abramov) 0.1592713E+00 Vb(Abramov) -0.2067285E+00 Hb(Abramov) -0.4745717E-01 Ex_ueg -0.4409141E-01 Ec_ueg -0.6599874E-02 Delta_ex -0.4568908E-01 Delta_ec 0.1216072E-01 Delta_et -0.1568180E+00 Pxc 0.6680645E+01 Qxc -0.3757102E+01 3,-1 41 3 -1 1.693509 -2.812284 -0.464591 Rho 0.1431503E+00 |GRAD(Rho)| 0.1444521E-15 GRAD(Rho)x 0.6792527E-16 GRAD(Rho)y 0.1274683E-15 GRAD(Rho)z 0.2100642E-17 Laplacian 0.5241813E+00 (-1/4)Del**2(Rho)) -0.1310453E+00 Diamond 0.1014508E+01 Metallicity 0.5149742E+01 Ellipticity 0.7299259E-01 Gb(Abramov) 0.1998385E+00 Vb(Abramov) -0.2686316E+00 Hb(Abramov) -0.6879316E-01 Ex_ueg -0.5530632E-01 Ec_ueg -0.8006487E-02 Delta_ex -0.5575970E-01 Delta_ec 0.1364794E-01 Delta_et -0.1808878E+00 Pxc 0.6907689E+01 Qxc -0.4085577E+01 3,-1 42 3 -1 -2.646268 -0.322868 -0.248525 Rho 0.1056094E+00 |GRAD(Rho)| 0.1425622E-15 GRAD(Rho)x 0.8427978E-16 GRAD(Rho)y -0.1141394E-15 GRAD(Rho)z -0.1389642E-16 Laplacian 0.4220438E+00 (-1/4)Del**2(Rho)) -0.1055109E+00 Diamond 0.5613589E+00 Metallicity 0.3852654E+01 Ellipticity 0.8973611E-02 Gb(Abramov) 0.1380902E+00 Vb(Abramov) -0.1706694E+00 Hb(Abramov) -0.3257921E-01 Ex_ueg -0.3686848E-01 Ec_ueg -0.5666085E-02 Delta_ex -0.4166917E-01 Delta_ec 0.1164797E-01 Delta_et -0.1462690E+00 Pxc 0.6506870E+01 Qxc -0.3577377E+01 3,-1 43 3 -1 -1.816689 -1.081914 0.539949 Rho 0.1286456E+00 |GRAD(Rho)| 0.1574830E-15 GRAD(Rho)x 0.1184491E-16 GRAD(Rho)y 0.3259044E-16 GRAD(Rho)z -0.1536179E-15 Laplacian 0.4850610E+00 (-1/4)Del**2(Rho)) -0.1212652E+00 Diamond 0.8054330E+00 Metallicity 0.4657378E+01 Ellipticity 0.3671815E-02 Gb(Abramov) 0.1749732E+00 Vb(Abramov) -0.2286811E+00 Hb(Abramov) -0.5370794E-01 Ex_ueg -0.4796357E-01 Ec_ueg -0.7090883E-02 Delta_ex -0.5003471E-01 Delta_ec 0.1251485E-01 Delta_et -0.1622812E+00 Pxc 0.6764117E+01 Qxc -0.3998027E+01 3,-1 44 3 -1 0.901081 -2.085826 0.189255 Rho 0.5640108E-01 |GRAD(Rho)| 0.8024248E-15 GRAD(Rho)x -0.6467764E-15 GRAD(Rho)y -0.3710148E-15 GRAD(Rho)z 0.2965028E-15 Laplacian 0.2284380E+00 (-1/4)Del**2(Rho)) -0.5710950E-01 Diamond 0.1367667E+00 Metallicity 0.2502211E+01 Ellipticity 0.1180481E-01 Gb(Abramov) 0.6188967E-01 Vb(Abramov) -0.6666984E-01 Hb(Abramov) -0.4780166E-02 Ex_ueg -0.1597478E-01 Ec_ueg -0.2771642E-02 Delta_ex -0.1939814E-01 Delta_ec 0.6823865E-02 Delta_et -0.7424193E-01 Pxc 0.5763653E+01 Qxc -0.2842691E+01 3,-1 45 3 -1 -0.174732 0.511170 1.014124 Rho 0.1222345E+00 |GRAD(Rho)| 0.1018301E-11 GRAD(Rho)x -0.6935934E-12 GRAD(Rho)y -0.7332673E-12 GRAD(Rho)z 0.1348525E-12 Laplacian 0.5993391E+00 (-1/4)Del**2(Rho)) -0.1498348E+00 Diamond 0.1135755E+01 Metallicity 0.3461494E+01 Ellipticity 0.3236282E-01 Gb(Abramov) 0.1863319E+00 Vb(Abramov) -0.2228290E+00 Hb(Abramov) -0.3649709E-01 Ex_ueg -0.4480331E-01 Ec_ueg -0.6690611E-02 Delta_ex -0.6368144E-01 Delta_ec 0.2032329E-01 Delta_et -0.2694165E+00 Pxc 0.6696446E+01 Qxc -0.3133422E+01 3,-1 46 3 -1 0.388594 -0.424759 1.008783 Rho 0.1221198E+00 |GRAD(Rho)| 0.2947059E-13 GRAD(Rho)x -0.1770669E-13 GRAD(Rho)y 0.1644702E-13 GRAD(Rho)z 0.1686666E-13 Laplacian 0.5996065E+00 (-1/4)Del**2(Rho)) -0.1499016E+00 Diamond 0.1135347E+01 Metallicity 0.3454540E+01 Ellipticity 0.3192623E-01 Gb(Abramov) 0.1862413E+00 Vb(Abramov) -0.2225809E+00 Hb(Abramov) -0.3633966E-01 Ex_ueg -0.4474726E-01 Ec_ueg -0.6683474E-02 Delta_ex -0.6370121E-01 Delta_ec 0.2034501E-01 Delta_et -0.2696622E+00 Pxc 0.6695210E+01 Qxc -0.3131048E+01 3,-1 47 3 -1 2.414468 0.437538 -0.241895 Rho 0.1321596E+00 |GRAD(Rho)| 0.4234189E-13 GRAD(Rho)x 0.1648876E-13 GRAD(Rho)y -0.3748919E-13 GRAD(Rho)z -0.1074790E-13 Laplacian 0.5348919E+00 (-1/4)Del**2(Rho)) -0.1337230E+00 Diamond 0.9284851E+00 Metallicity 0.4417517E+01 Ellipticity 0.1514561E-01 Gb(Abramov) 0.1876026E+00 Vb(Abramov) -0.2414822E+00 Hb(Abramov) -0.5387959E-01 Ex_ueg -0.4971834E-01 Ec_ueg -0.7311449E-02 Delta_ex -0.5566689E-01 Delta_ec 0.1394433E-01 Delta_et -0.1820412E+00 Pxc 0.6800066E+01 Qxc -0.3992081E+01 3,-1 48 3 -1 -1.559513 -2.102251 -0.350553 Rho 0.1102146E+00 |GRAD(Rho)| 0.1821337E-15 GRAD(Rho)x -0.1348138E-15 GRAD(Rho)y 0.1224064E-15 GRAD(Rho)z -0.3822448E-17 Laplacian 0.4437200E+00 (-1/4)Del**2(Rho)) -0.1109300E+00 Diamond 0.6215180E+00 Metallicity 0.3934621E+01 Ellipticity 0.1117337E-01 Gb(Abramov) 0.1466979E+00 Vb(Abramov) -0.1824658E+00 Hb(Abramov) -0.3576792E-01 Ex_ueg -0.3902750E-01 Ec_ueg -0.5947867E-02 Delta_ex -0.4425397E-01 Delta_ec 0.1213388E-01 Delta_et -0.1536131E+00 Pxc 0.6561596E+01 Qxc -0.3647141E+01 3,-1 49 3 -1 -0.096669 -3.018451 -0.216185 Rho 0.1508202E+00 |GRAD(Rho)| 0.2477604E-15 GRAD(Rho)x 0.2436744E-15 GRAD(Rho)y 0.7562310E-17 GRAD(Rho)z -0.4416769E-16 Laplacian 0.5974339E+00 (-1/4)Del**2(Rho)) -0.1493585E+00 Diamond 0.1205643E+01 Metallicity 0.4928968E+01 Ellipticity 0.4762001E-01 Gb(Abramov) 0.2222695E+00 Vb(Abramov) -0.2951805E+00 Hb(Abramov) -0.7291103E-01 Ex_ueg -0.5929224E-01 Ec_ueg -0.8496041E-02 Delta_ex -0.6411617E-01 Delta_ec 0.1490798E-01 Delta_et -0.1980706E+00 Pxc 0.6978808E+01 Qxc -0.4300795E+01 3,-1 50 3 -1 -1.404388 1.778086 0.270051 Rho 0.5655545E-01 |GRAD(Rho)| 0.9712497E-16 GRAD(Rho)x -0.9447975E-16 GRAD(Rho)y 0.6622104E-17 GRAD(Rho)z -0.2151707E-16 Laplacian 0.2286144E+00 (-1/4)Del**2(Rho)) -0.5715361E-01 Diamond 0.1373818E+00 Metallicity 0.2511695E+01 Ellipticity 0.1295534E-01 Gb(Abramov) 0.6202782E-01 Vb(Abramov) -0.6690202E-01 Hb(Abramov) -0.4874206E-02 Ex_ueg -0.1603311E-01 Ec_ueg -0.2780316E-02 Delta_ex -0.1942660E-01 Delta_ec 0.6828992E-02 Delta_et -0.7434975E-01 Pxc 0.5766650E+01 Qxc -0.2844724E+01 3,-1 51 3 -1 1.522348 1.896595 -0.264606 Rho 0.1297971E+00 |GRAD(Rho)| 0.3625587E-13 GRAD(Rho)x 0.3483395E-13 GRAD(Rho)y -0.4166155E-14 GRAD(Rho)z -0.9150229E-14 Laplacian 0.5259773E+00 (-1/4)Del**2(Rho)) -0.1314943E+00 Diamond 0.8935679E+00 Metallicity 0.4359345E+01 Ellipticity 0.1528912E-01 Gb(Abramov) 0.1832011E+00 Vb(Abramov) -0.2349078E+00 Hb(Abramov) -0.5170675E-01 Ex_ueg -0.4853687E-01 Ec_ueg -0.7163073E-02 Delta_ex -0.5450277E-01 Delta_ec 0.1377420E-01 Delta_et -0.1793060E+00 Pxc 0.6775984E+01 Qxc -0.3956875E+01 3,-1 52 3 -1 3.540595 -0.548761 -0.017456 Rho 0.2227610E+00 |GRAD(Rho)| 0.8018159E-16 GRAD(Rho)x -0.1132991E-16 GRAD(Rho)y -0.1438601E-16 GRAD(Rho)z -0.7806256E-16 Laplacian 0.7908418E+00 (-1/4)Del**2(Rho)) -0.1977104E+00 Diamond 0.2580392E+01 Metallicity 0.7132724E+01 Ellipticity 0.2630803E-01 Gb(Abramov) 0.3668426E+00 Vb(Abramov) -0.5359748E+00 Hb(Abramov) -0.1691322E+00 Ex_ueg -0.9973261E-01 Ec_ueg -0.1325557E-01 Delta_ex -0.9385264E-01 Delta_ec 0.1809913E-01 Delta_et -0.2508702E+00 Pxc 0.7523824E+01 Qxc -0.5185478E+01 3,-1 53 3 -1 0.212372 0.099659 2.026154 Rho 0.1678822E+00 |GRAD(Rho)| 0.3116865E-15 GRAD(Rho)x -0.1741155E-15 GRAD(Rho)y -0.6615109E-16 GRAD(Rho)z -0.2499127E-15 Laplacian 0.1038141E+01 (-1/4)Del**2(Rho)) -0.2595353E+00 Diamond 0.2776048E+01 Metallicity 0.3391288E+01 Ellipticity 0.2853263E-02 Gb(Abramov) 0.3197167E+00 Vb(Abramov) -0.3798980E+00 Hb(Abramov) -0.6018138E-01 Ex_ueg -0.6840030E-01 Ec_ueg -0.9597896E-02 Delta_ex -0.1177905E+00 Delta_ec 0.3122623E-01 Delta_et -0.4370110E+00 Pxc 0.7126594E+01 Qxc -0.3772166E+01 3,-1 54 3 -1 -2.036291 -1.110914 -1.263619 Rho 0.2192006E+00 |GRAD(Rho)| 0.4125783E-15 GRAD(Rho)x -0.1893288E-16 GRAD(Rho)y 0.1396452E-15 GRAD(Rho)z -0.3877649E-15 Laplacian 0.7911120E+00 (-1/4)Del**2(Rho)) -0.1977780E+00 Diamond 0.2525242E+01 Metallicity 0.6941364E+01 Ellipticity 0.3561692E-01 Gb(Abramov) 0.3606602E+00 Vb(Abramov) -0.5235424E+00 Hb(Abramov) -0.1628822E+00 Ex_ueg -0.9761295E-01 Ec_ueg -0.1301317E-01 Delta_ex -0.9345609E-01 Delta_ec 0.1811861E-01 Delta_et -0.2506245E+00 Pxc 0.7501087E+01 Qxc -0.5158017E+01 3,-1 55 3 -1 -3.053764 -1.785958 -0.325208 Rho 0.2235170E+00 |GRAD(Rho)| 0.8112332E-14 GRAD(Rho)x -0.1218210E-14 GRAD(Rho)y -0.8005695E-14 GRAD(Rho)z -0.4845062E-15 Laplacian 0.7867766E+00 (-1/4)Del**2(Rho)) -0.1966942E+00 Diamond 0.2576364E+01 Metallicity 0.7210177E+01 Ellipticity 0.2770449E-01 Gb(Abramov) 0.3674961E+00 Vb(Abramov) -0.5382980E+00 Hb(Abramov) -0.1708019E+00 Ex_ueg -0.1001842E+00 Ec_ueg -0.1330714E-01 Delta_ex -0.9344470E-01 Delta_ec 0.1797570E-01 Delta_et -0.2491569E+00 Pxc 0.7528605E+01 Qxc -0.5198389E+01 3,-1 56 3 -1 2.917943 -0.321322 -1.397242 Rho 0.2210107E+00 |GRAD(Rho)| 0.1143583E-15 GRAD(Rho)x 0.9923160E-16 GRAD(Rho)y -0.2496376E-16 GRAD(Rho)z -0.5106592E-16 Laplacian 0.8013316E+00 (-1/4)Del**2(Rho)) -0.2003329E+00 Diamond 0.2584661E+01 Metallicity 0.6947411E+01 Ellipticity 0.3343199E-01 Gb(Abramov) 0.3655211E+00 Vb(Abramov) -0.5307093E+00 Hb(Abramov) -0.1651882E+00 Ex_ueg -0.9868915E-01 Ec_ueg -0.1313632E-01 Delta_ex -0.9487270E-01 Delta_ec 0.1832446E-01 Delta_et -0.2536548E+00 Pxc 0.7512693E+01 Qxc -0.5177380E+01 3,-1 57 3 -1 1.055751 2.639291 -1.453966 Rho 0.2217526E+00 |GRAD(Rho)| 0.8629951E-14 GRAD(Rho)x -0.1786101E-14 GRAD(Rho)y -0.2470287E-16 GRAD(Rho)z 0.8443062E-14 Laplacian 0.8022640E+00 (-1/4)Del**2(Rho)) -0.2005660E+00 Diamond 0.2599085E+01 Metallicity 0.6978204E+01 Ellipticity 0.3292168E-01 Gb(Abramov) 0.3669757E+00 Vb(Abramov) -0.5333855E+00 Hb(Abramov) -0.1664097E+00 Ex_ueg -0.9913111E-01 Ec_ueg -0.1318685E-01 Delta_ex -0.9507105E-01 Delta_ec 0.1833852E-01 Delta_et -0.2539399E+00 Pxc 0.7517422E+01 Qxc -0.5184228E+01 3,-1 58 3 -1 1.195162 3.355172 -0.108738 Rho 0.2223978E+00 |GRAD(Rho)| 0.2957722E-14 GRAD(Rho)x -0.2662584E-14 GRAD(Rho)y -0.9053088E-15 GRAD(Rho)z -0.9160695E-15 Laplacian 0.7911800E+00 (-1/4)Del**2(Rho)) -0.1977950E+00 Diamond 0.2576065E+01 Metallicity 0.7110310E+01 Ellipticity 0.2746513E-01 Gb(Abramov) 0.3662606E+00 Vb(Abramov) -0.5347263E+00 Hb(Abramov) -0.1684656E+00 Ex_ueg -0.9951585E-01 Ec_ueg -0.1323081E-01 Delta_ex -0.9385103E-01 Delta_ec 0.1811140E-01 Delta_et -0.2510009E+00 Pxc 0.7521521E+01 Qxc -0.5181875E+01 3,-1 59 3 -1 0.196335 1.911694 -0.025649 Rho 0.1003312E+00 |GRAD(Rho)| 0.1284056E-11 GRAD(Rho)x -0.5011333E-12 GRAD(Rho)y -0.7587826E-12 GRAD(Rho)z 0.9065945E-12 Laplacian 0.3763601E+00 (-1/4)Del**2(Rho)) -0.9409003E-01 Diamond 0.4643589E+00 Metallicity 0.3966455E+01 Ellipticity 0.1013667E+00 Gb(Abramov) 0.1249273E+00 Vb(Abramov) -0.1557646E+00 Hb(Abramov) -0.3083731E-01 Ex_ueg -0.3443231E-01 Ec_ueg -0.5345116E-02 Delta_ex -0.3661020E-01 Delta_ec 0.1031689E-01 Delta_et -0.1280315E+00 Pxc 0.6441825E+01 Qxc -0.3548571E+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 24 25 26 27 28 29 35 29 49 28 44 41 51 47 58 40 57 59 43 39 48 42 55 54 36 37 34 50 52 31 33 56 46 53 45 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 10 11 12 12 12 15 15 15 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 25 12 18 21 24 18 23 25 1.748358 1.747319 1.889475 1.755712 2.303139 1.923963 1.949286 1.942096 1.747267 1.993860 1.748265 2.068816 1.967848 1.683717 2.014505 2.032842 1.745295 1.753660 1.756813 1.932516 1.879642 2.302679 1.746613 2.063675 2.001960 1.749614 1.700273 1.574576 1.700289 1.748414 1.747367 1.890047 1.755725 2.303691 1.924432 1.950041 1.942857 1.747300 1.994889 1.748302 2.069307 1.968738 1.683957 2.015208 2.033523 1.745336 1.753736 1.756830 1.932971 1.880235 2.303208 1.746641 2.064156 2.002982 1.749662 1.700455 1.574579 1.700467 23 21 23 20 27 25 23 23 25 23 20 25 23 22 23 24 21 21 21 23 23 27 21 25 23 21 22 19 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O Mo O Mo O O O Mo O Mo O Mo O O Si O O O O O O O O O O -0.7768 2.2009 -0.9506 2.1846 -0.7755 -0.9793 -0.7657 2.1247 -0.7699 2.1944 -0.7674 2.1807 -0.9500 -0.7676 1.7927 -0.9522 -0.9489 -1.1172 -0.7599 -0.7544 -0.9515 -0.7536 -1.0660 -0.7529 -1.1185 1.9704 1.9682 1.9359 1.9846 1.9708 1.9145 1.9703 2.0104 1.9651 1.9683 1.9703 1.9838 1.9350 1.9657 2.3719 1.9401 1.9362 1.8990 1.9719 1.9691 1.9404 1.9712 1.8991 1.9705 1.8994 4.7757 6.1356 4.9872 6.1438 4.7740 5.0354 4.7644 6.1677 4.7755 6.1383 4.7660 6.1451 4.9892 4.7725 7.2368 4.9835 4.9865 5.1901 4.7567 4.7552 4.9823 4.7515 5.1433 4.7517 5.1911 0.0306 3.6952 0.0275 3.6871 0.0308 0.0294 0.0311 3.6972 0.0293 3.6989 0.0311 3.6903 0.0258 0.0294 0.5986 0.0286 0.0262 0.0280 0.0314 0.0301 0.0288 0.0309 0.0235 0.0307 0.0280 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 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 20 21 22 23 24 25 O Mo O Mo O O O Mo O Mo O Mo O O Si O O O O O O O O O O -1.061453 3.099861 -1.235122 3.107408 -1.058443 -1.105019 -1.044416 3.124292 -1.056322 3.097498 -1.046239 3.107827 -1.238127 -1.053515 1.739085 -1.221361 -1.234857 -1.210321 -1.035460 -1.046462 -1.220908 -1.038071 -1.121078 -1.038306 -1.210489 -0.833762 2.324043 -0.958762 2.321233 -0.830853 -0.953967 -0.817914 2.361841 -0.846213 2.322479 -0.818337 2.321860 -0.982837 -0.842771 1.459862 -0.996386 -0.983934 -0.943285 -0.799405 -0.838594 -0.996714 -0.814230 -1.093736 -0.817056 -0.942562 -0.855019 2.433091 -1.065244 2.485211 -0.851171 -0.990671 -0.845539 2.461703 -0.839199 2.423646 -0.846998 2.482621 -1.073618 -0.835119 1.534090 -1.053371 -1.063356 -1.031281 -0.769009 -0.890432 -1.048087 -0.825984 -1.083457 -0.834220 -1.018590 -0.29736812 -0.56146411 -3.47537740 3.53297578 -11.63893905 24.69383154 1.45722811 -35.63607191 -1.13236562 47.27501096 -148.4364 199.6717 -70.4379 -175.4381 -22.9553 -217.5960 Mar04-2024 06:36:05 Nodes: 1 Procs: 1 Mar04-2024 06:36:06 Nodes: 1 Procs: 1 0 Mar04-2024 06:36:06 Nodes: 1 Procs: 1 Mar04-2024 06:36:07 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 06:36:08 Nodes: 1 Procs: 1 Mar04-2024 06:36:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar04-2024 06:36:09 Nodes: 1 Procs: 24 *** (NO TITLE) *** -4 -7.96364879 -7.99050746 -7.99368987 -7.99574006 -7.99597694 -7.99621521 -7.99627711 -7.99639991 -7.99643868 -7.99657441 -7.99659841 -7.99660942 -7.99659458 -7.99657062 -7.99653045 -7.99650640 GEOMETRY CONVERGED