ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Jan30-2021 22:59:48 Niobium (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 1.04 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 4.000 0.000 0.000 -58.387 -4.007 0.717 9.945 67.810 -34.613 -0.700 15.214 100.731 -3.028 2.850 24.886 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 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -58.3867 -34.6130 -4.0068 -3.0277 -0.6997 0.7169 2.8504 9.9454 15.2144 24.8857 67.8102 100.7305 1 Nb 0.0000 3.0000 6.0000 4.0000 0.0000 Jan30-2021 22:59:48 Nodes: 1 Procs: 1 Jan30-2021 22:59:49 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Jan30-2021 22:59:50 Niobium (TZP, 3d frozen) kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.02 0.48 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 Jan30-2021 22:59:48 Nodes: 1 Procs: 1 Jan30-2021 22:59:49 Nodes: 1 Procs: 1 0 Jan30-2021 22:59:50 Nodes: 1 Procs: 1 Jan30-2021 22:59:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Jan30-2021 22:59:55 Niobium (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 861.4268800000004 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198.007237 198.516186 198.829217 229.284928 230.640031 264.590564 296.334922 296.647986 297.352916 368.029043 368.390527 369.441625 382.738067 383.406873 383.876987 397.878315 398.706698 405.398937 425.948372 426.515140 427.112804 439.209436 440.511545 442.244676 446.231016 446.968431 447.186963 459.737805 476.088371 493.186308 493.915873 494.055879 497.480665 498.621834 498.825503 635.982276 636.897618 637.444326 671.330836 671.804560 754.734849 755.022592 759.513864 759.779437 760.149541 800.067379 0.149597 0.061830 0.025739 0.121533 0.125909 0.227380 0.010460 0.027844 59.369089 49.240758 53.191969 0.124009 0.525600 0.455028 2.839652 2.992062 1.514770 1043.609661 1051.739507 989.270394 0.616722 1.485094 0.130397 0.081950 0.404999 0.169766 0.790891 0.192414 0.141282 485.205627 435.696185 452.637215 0.153623 0.753512 0.634772 15024.163399 14927.024820 14935.787091 0.617075 1.541652 7.229679 0.973456 0.673962 0.847706 3.751321 4.775120 4.067624 0.186849 0.665652 0.628936 0.013914 0.673141 4651.286714 4471.274845 4521.154320 11.087546 11.854062 2.187768 24871.654042 24772.254125 24819.410338 12.340905 1.450134 13.986971 14.031985 3087.233682 3083.789378 3056.370197 0.078362 0.004466 0.001875 0.000785 0.003837 0.003979 0.007248 0.000343 0.000918 2.497859 2.077955 2.249811 0.005546 0.023543 0.020402 0.130027 0.137462 0.069653 49.417294 49.856521 46.984794 0.029722 0.071890 0.006321 0.004067 0.020152 0.008461 0.045454 0.011124 0.009370 36.040162 32.396883 33.736539 0.014171 0.069579 0.058782 1441.351910 1434.535234 1437.137302 0.061541 0.154070 0.734649 0.103933 0.072052 0.090754 0.412985 0.527254 0.450901 0.020899 0.074576 0.070498 0.001603 0.080329 574.992516 553.557093 559.890982 1.382578 1.481551 0.273545 3964.859030 3954.697061 3965.626330 2.076642 0.244191 2.646038 2.655566 587.737336 587.286900 582.348638 0.015715 1.000000 298.150000 15327.0497 15347.8011 15366.9065 1 NOSYM 298.15 46.137 36.534 100.349 183.020 0.889 0.889 52.991 54.768 2.981 2.981 104.379 110.341 861.4268800000004 AuxInfo=1/0/N:1;9;10;11;12;13;2;3;4;5;6;7;8;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nNbOO0OOOO1ONbNbNbNbNbO1OO1O1OO1OOOO1OO/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;/rC:1.6329,1.6066,3.0625;2.4266,.2866,1.7553;3.9869,1.8533,3.4736;2.1363,3.0739,1.7633;1.669,3.0157,4.5215;1.9601,.2344,4.5126;-.1683,1.4241,2.7559;5.8415,.6294,5.1832;4.4521,.1944,1.7968;4.0962,3.5744,1.8063;3.8838,.1259,5.1418;6.3487,2.097,3.8859;3.5254,3.506,5.1493;3.1794,4.7691,6.4369;4.2773,-.9364,3.4642;3.7958,-1.1913,6.4184;8.1504,2.2787,4.1922;5.5528,3.4135,5.1917;4.8037,-1.0662,.5085;4.4555,1.9083,.7179;6.3068,.6888,2.427;3.7026,4.6377,3.4835;4.1862,4.8943,.5324;6.0195,3.4665,2.434;3.5245,1.7934,6.2293;/R:/0/N:1,9,10,11,13,12,7,19,23,16,14,17,2,4,6,5,20,15,22,25,21,24,8,18;3/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18,19,20,21,22,23,24);/CRV:7.1,8.1,9.1,10.1,11.1,12.1; 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -4.603 -4.541 -4.540 -4.537 -4.182 -4.177 -4.167 -3.745 -3.732 -3.724 -0.130 -0.127 -0.005 0.246 0.249 0.253 0.263 0.265 0.266 0.381 A A A A A A A A A A A A A A A A A A A A 0.00000000033855 0.00013359243101 0.00005997352369 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 41 41 41 41 41 41 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1.632899 1.606608 3.062462 4.452144 0.194445 1.796800 4.096167 3.574417 1.806275 3.883808 0.125919 5.141757 6.348689 2.097042 3.885936 3.525376 3.505954 5.149294 2.426625 0.286641 1.755298 3.986877 1.853348 3.473632 2.136285 3.073911 1.763343 1.669000 3.015653 4.521549 1.960143 0.234429 4.512617 -0.168290 1.424056 2.755908 5.841471 0.629408 5.183193 3.179426 4.769090 6.436947 4.277340 -0.936375 3.464223 3.795849 -1.191313 6.418359 8.150372 2.278656 4.192169 5.552757 3.413517 5.191720 4.803718 -1.066205 0.508474 4.455548 1.908350 0.717858 6.306755 0.688790 2.427027 3.702580 4.637748 3.483451 4.186225 4.894313 0.532351 6.019457 3.466466 2.434022 3.524548 1.793376 6.229277 1 3 -3 1.632899 1.606608 3.062462 Rho 0.1107182E+06 3,-3 2 3 -3 4.452144 0.194445 1.796800 Rho 0.1107182E+06 3,-3 3 3 -3 4.096167 3.574417 1.806275 Rho 0.1107182E+06 3,-3 4 3 -3 3.883808 0.125919 5.141757 Rho 0.1107182E+06 3,-3 5 3 -3 6.348689 2.097042 3.885936 Rho 0.1107182E+06 3,-3 6 3 -3 3.525376 3.505954 5.149294 Rho 0.1107182E+06 3,-3 7 3 -3 2.426625 0.286641 1.755298 Rho 0.3189437E+03 3,-3 8 3 -3 3.986877 1.853348 3.473632 Rho 0.3188085E+03 3,-3 9 3 -3 2.136285 3.073911 1.763343 Rho 0.3189439E+03 3,-3 10 3 -3 1.669000 3.015653 4.521549 Rho 0.3189436E+03 3,-3 11 3 -3 1.960143 0.234429 4.512617 Rho 0.3189431E+03 3,-3 12 3 -3 -0.168290 1.424056 2.755908 Rho 0.3191005E+03 3,-3 13 3 -3 5.841471 0.629408 5.183193 Rho 0.3189436E+03 3,-3 14 3 -3 3.179426 4.769090 6.436947 Rho 0.3191007E+03 3,-3 15 3 -3 4.277340 -0.936375 3.464223 Rho 0.3189442E+03 3,-3 16 3 -3 3.795849 -1.191313 6.418359 Rho 0.3191009E+03 3,-3 17 3 -3 8.150372 2.278656 4.192169 Rho 0.3191001E+03 3,-3 18 3 -3 5.552757 3.413517 5.191720 Rho 0.3189436E+03 3,-3 19 3 -3 4.803718 -1.066205 0.508474 Rho 0.3191010E+03 3,-3 20 3 -3 4.455548 1.908350 0.717858 Rho 0.3189437E+03 3,-3 21 3 -3 6.306755 0.688790 2.427027 Rho 0.3189433E+03 3,-3 22 3 -3 3.702580 4.637748 3.483451 Rho 0.3189443E+03 3,-3 23 3 -3 4.186225 4.894313 0.532351 Rho 0.3191007E+03 3,-3 24 3 -3 6.019457 3.466466 2.434022 Rho 0.3189430E+03 3,-3 25 3 -3 3.524548 1.793376 6.229277 Rho 0.3189437E+03 3,-3 26 3 +1 4.220126 1.871094 2.108903 Rho 0.2349986E-01 |GRAD(Rho)| 0.3494356E-15 GRAD(Rho)x -0.2805910E-15 GRAD(Rho)y 0.1996865E-15 GRAD(Rho)z -0.5915408E-16 Laplacian 0.7495117E-01 (-1/4)Del**2(Rho)) -0.1873779E-01 Diamond 0.7772044E-02 Metallicity 0.1772598E+01 Ellipticity -0.4089749E+01 Gb(Abramov) 0.1802763E-01 Vb(Abramov) -0.1731746E-01 Hb(Abramov) 0.7101677E-03 Ex_ueg -0.4971326E-02 Ec_ueg -0.1013485E-02 Delta_ex -0.4440172E-02 Delta_ec 0.1012754E-02 Delta_et -0.8875874E-02 Pxc 0.4905178E+01 Qxc -0.4384255E+01 3,+1 27 3 +1 5.001794 2.647531 2.967601 Rho 0.2344544E-01 |GRAD(Rho)| 0.2954724E-16 GRAD(Rho)x 0.2826012E-16 GRAD(Rho)y 0.3453837E-17 GRAD(Rho)z -0.7904209E-17 Laplacian 0.7488302E-01 (-1/4)Del**2(Rho)) -0.1872076E-01 Diamond 0.7775158E-02 Metallicity 0.1767369E+01 Ellipticity -0.4168902E+01 Gb(Abramov) 0.1799492E-01 Vb(Abramov) -0.1726908E-01 Hb(Abramov) 0.7258375E-03 Ex_ueg -0.4955982E-02 Ec_ueg -0.1010768E-02 Delta_ex -0.4437455E-02 Delta_ec 0.1019233E-02 Delta_et -0.8925422E-02 Pxc 0.4903186E+01 Qxc -0.4353719E+01 3,+1 28 3 -1 5.131455 1.971188 3.673768 Rho 0.4612151E-01 |GRAD(Rho)| 0.7636896E-15 GRAD(Rho)x -0.7500019E-15 GRAD(Rho)y -0.6085921E-16 GRAD(Rho)z -0.1304420E-15 Laplacian 0.1823516E+00 (-1/4)Del**2(Rho)) -0.4558789E-01 Diamond 0.8259192E-01 Metallicity 0.2241522E+01 Ellipticity 0.1322720E-03 Gb(Abramov) 0.4742297E-01 Vb(Abramov) -0.4925804E-01 Hb(Abramov) -0.1835077E-02 Ex_ueg -0.1221583E-01 Ec_ueg -0.2201634E-02 Delta_ex -0.1469723E-01 Delta_ec 0.5416254E-02 Delta_et -0.5590999E-01 Pxc 0.5548530E+01 Qxc -0.2713541E+01 3,-1 29 3 +1 4.766536 2.623703 4.322467 Rho 0.2338271E-01 |GRAD(Rho)| 0.9414433E-15 GRAD(Rho)x 0.2887903E-15 GRAD(Rho)y 0.5994101E-15 GRAD(Rho)z 0.6660505E-15 Laplacian 0.7443893E-01 (-1/4)Del**2(Rho)) -0.1860973E-01 Diamond 0.7648145E-02 Metallicity 0.1769991E+01 Ellipticity -0.4036494E+01 Gb(Abramov) 0.1789633E-01 Vb(Abramov) -0.1718293E-01 Hb(Abramov) 0.7134018E-03 Ex_ueg -0.4938307E-02 Ec_ueg -0.1007636E-02 Delta_ex -0.4401683E-02 Delta_ec 0.1002096E-02 Delta_et -0.8773862E-02 Pxc 0.4900885E+01 Qxc -0.4392477E+01 3,+1 30 3 -1 4.283847 2.695995 1.243095 Rho 0.1116412E+00 |GRAD(Rho)| 0.1763469E-13 GRAD(Rho)x 0.1645300E-13 GRAD(Rho)y -0.4399110E-14 GRAD(Rho)z -0.4574818E-14 Laplacian 0.4409909E+00 (-1/4)Del**2(Rho)) -0.1102477E+00 Diamond 0.6282137E+00 Metallicity 0.4044745E+01 Ellipticity 0.8991670E-02 Gb(Abramov) 0.1478191E+00 Vb(Abramov) -0.1853906E+00 Hb(Abramov) -0.3757141E-01 Ex_ueg -0.3970250E-01 Ec_ueg -0.6035477E-02 Delta_ex -0.4412843E-01 Delta_ec 0.1204718E-01 Delta_et -0.1529138E+00 Pxc 0.6578187E+01 Qxc -0.3662966E+01 3,-1 31 3 +1 3.845449 3.231958 3.475720 Rho 0.2351754E-01 |GRAD(Rho)| 0.8184599E-15 GRAD(Rho)x -0.1211303E-15 GRAD(Rho)y 0.7919806E-15 GRAD(Rho)z 0.1672446E-15 Laplacian 0.7476274E-01 (-1/4)Del**2(Rho)) -0.1869068E-01 Diamond 0.7688961E-02 Metallicity 0.1779295E+01 Ellipticity -0.3929156E+01 Gb(Abramov) 0.1800316E-01 Vb(Abramov) -0.1731564E-01 Hb(Abramov) 0.6875222E-03 Ex_ueg -0.4976313E-02 Ec_ueg -0.1014368E-02 Delta_ex -0.4421486E-02 Delta_ec 0.9951437E-03 Delta_et -0.8728193E-02 Pxc 0.4905825E+01 Qxc -0.4443063E+01 3,+1 32 3 -1 2.057259 0.916799 2.379881 Rho 0.1122219E+00 |GRAD(Rho)| 0.8136061E-15 GRAD(Rho)x 0.4416430E-15 GRAD(Rho)y -0.4022119E-15 GRAD(Rho)z -0.5523875E-15 Laplacian 0.4431583E+00 (-1/4)Del**2(Rho)) -0.1107896E+00 Diamond 0.6350480E+00 Metallicity 0.4059913E+01 Ellipticity 0.9171958E-02 Gb(Abramov) 0.1488257E+00 Vb(Abramov) -0.1868618E+00 Hb(Abramov) -0.3803614E-01 Ex_ueg -0.3997805E-01 Ec_ueg -0.6071177E-02 Delta_ex -0.4439661E-01 Delta_ec 0.1208664E-01 Delta_et -0.1535535E+00 Pxc 0.6584893E+01 Qxc -0.3673199E+01 3,-1 33 3 -1 1.813138 0.889608 3.822867 Rho 0.1114370E+00 |GRAD(Rho)| 0.9850973E-15 GRAD(Rho)x 0.8617002E-15 GRAD(Rho)y 0.3358587E-15 GRAD(Rho)z -0.3392469E-15 Laplacian 0.4398453E+00 (-1/4)Del**2(Rho)) -0.1099613E+00 Diamond 0.6251072E+00 Metallicity 0.4042925E+01 Ellipticity 0.8885251E-02 Gb(Abramov) 0.1474018E+00 Vb(Abramov) -0.1848422E+00 Hb(Abramov) -0.3744046E-01 Ex_ueg -0.3960570E-01 Ec_ueg -0.6022927E-02 Delta_ex -0.4399338E-01 Delta_ec 0.1201839E-01 Delta_et -0.1524929E+00 Pxc 0.6575823E+01 Qxc -0.3660506E+01 3,-1 34 3 -1 2.846593 1.734069 3.274157 Rho 0.4693133E-01 |GRAD(Rho)| 0.2580798E-15 GRAD(Rho)x -0.9556310E-16 GRAD(Rho)y -0.1829844E-15 GRAD(Rho)z -0.1548857E-15 Laplacian 0.1857346E+00 (-1/4)Del**2(Rho)) -0.4643365E-01 Diamond 0.8612790E-01 Metallicity 0.2265471E+01 Ellipticity 0.6114972E-04 Gb(Abramov) 0.4848811E-01 Vb(Abramov) -0.5054257E-01 Hb(Abramov) -0.2054461E-02 Ex_ueg -0.1250265E-01 Ec_ueg -0.2245964E-02 Delta_ex -0.1503484E-01 Delta_ec 0.5515135E-02 Delta_et -0.5719244E-01 Pxc 0.5566719E+01 Qxc -0.2726106E+01 3,-1 35 3 +1 3.067660 2.454909 2.627880 Rho 0.2346033E-01 |GRAD(Rho)| 0.2884665E-15 GRAD(Rho)x -0.2489038E-15 GRAD(Rho)y 0.3364589E-16 GRAD(Rho)z -0.1418723E-15 Laplacian 0.7457925E-01 (-1/4)Del**2(Rho)) -0.1864481E-01 Diamond 0.7652648E-02 Metallicity 0.1776446E+01 Ellipticity -0.3943140E+01 Gb(Abramov) 0.1795013E-01 Vb(Abramov) -0.1725544E-01 Hb(Abramov) 0.6946870E-03 Ex_ueg -0.4960178E-02 Ec_ueg -0.1011511E-02 Delta_ex -0.4408667E-02 Delta_ec 0.9944643E-03 Delta_et -0.8716855E-02 Pxc 0.4903731E+01 Qxc -0.4433207E+01 3,+1 36 3 +1 2.832033 2.422466 3.984457 Rho 0.2350657E-01 |GRAD(Rho)| 0.5782568E-16 GRAD(Rho)x -0.5055044E-16 GRAD(Rho)y 0.1615067E-16 GRAD(Rho)z 0.2296993E-16 Laplacian 0.7489186E-01 (-1/4)Del**2(Rho)) -0.1872297E-01 Diamond 0.7746734E-02 Metallicity 0.1774846E+01 Ellipticity -0.4041360E+01 Gb(Abramov) 0.1802037E-01 Vb(Abramov) -0.1731778E-01 Hb(Abramov) 0.7025924E-03 Ex_ueg -0.4973217E-02 Ec_ueg -0.1013820E-02 Delta_ex -0.4434385E-02 Delta_ec 0.1007275E-02 Delta_et -0.8830029E-02 Pxc 0.4905423E+01 Qxc -0.4402360E+01 3,+1 37 3 -1 2.555629 3.243010 4.814375 Rho 0.1122728E+00 |GRAD(Rho)| 0.4883773E-15 GRAD(Rho)x 0.3833332E-15 GRAD(Rho)y 0.1493285E-15 GRAD(Rho)z 0.2631901E-15 Laplacian 0.4431839E+00 (-1/4)Del**2(Rho)) -0.1107960E+00 Diamond 0.6354002E+00 Metallicity 0.4062752E+01 Ellipticity 0.9937177E-02 Gb(Abramov) 0.1488867E+00 Vb(Abramov) -0.1869775E+00 Hb(Abramov) -0.3809077E-01 Ex_ueg -0.4000227E-01 Ec_ueg -0.6074313E-02 Delta_ex -0.4440348E-01 Delta_ec 0.1208525E-01 Delta_et -0.1535475E+00 Pxc 0.6585480E+01 Qxc -0.3674188E+01 3,-1 38 3 -1 3.070212 3.305960 1.790118 Rho 0.1113695E+00 |GRAD(Rho)| 0.3236067E-13 GRAD(Rho)x 0.3007189E-13 GRAD(Rho)y 0.1193393E-13 GRAD(Rho)z -0.6894893E-15 Laplacian 0.4401882E+00 (-1/4)Del**2(Rho)) -0.1100471E+00 Diamond 0.6250278E+00 Metallicity 0.4035698E+01 Ellipticity 0.8313601E-02 Gb(Abramov) 0.1473841E+00 Vb(Abramov) -0.1847212E+00 Hb(Abramov) -0.3733709E-01 Ex_ueg -0.3957372E-01 Ec_ueg -0.6018779E-02 Delta_ex -0.4401974E-01 Delta_ec 0.1202649E-01 Delta_et -0.1525744E+00 Pxc 0.6575040E+01 Qxc -0.3660231E+01 3,-1 39 3 -1 4.212045 1.049394 2.661497 Rho 0.4671608E-01 |GRAD(Rho)| 0.9189539E-16 GRAD(Rho)x -0.2576717E-16 GRAD(Rho)y 0.3174087E-16 GRAD(Rho)z 0.8230026E-16 Laplacian 0.1848385E+00 (-1/4)Del**2(Rho)) -0.4620962E-01 Diamond 0.8518278E-01 Metallicity 0.2259079E+01 Ellipticity 0.4894445E-03 Gb(Abramov) 0.4820494E-01 Vb(Abramov) -0.5020027E-01 Hb(Abramov) -0.1995325E-02 Ex_ueg -0.1242625E-01 Ec_ueg -0.2234171E-02 Delta_ex -0.1494527E-01 Delta_ec 0.5489086E-02 Delta_et -0.5685349E-01 Pxc 0.5561908E+01 Qxc -0.2722726E+01 3,-1 40 3 -1 7.301419 2.193076 4.047846 Rho 0.1764442E+00 |GRAD(Rho)| 0.5128065E-15 GRAD(Rho)x 0.4977572E-15 GRAD(Rho)y -0.1959018E-16 GRAD(Rho)z 0.1217559E-15 Laplacian 0.6729776E+00 (-1/4)Del**2(Rho)) -0.1682444E+00 Diamond 0.1641766E+01 Metallicity 0.5683616E+01 Ellipticity 0.9997619E-04 Gb(Abramov) 0.2715357E+00 Vb(Abramov) -0.3748270E+00 Hb(Abramov) -0.1032913E+00 Ex_ueg -0.7309058E-01 Ec_ueg -0.1015730E-01 Delta_ex -0.7512075E-01 Delta_ec 0.1615881E-01 Delta_et -0.2188457E+00 Pxc 0.7195867E+01 Qxc -0.4648903E+01 3,-1 41 3 -1 5.101947 3.511448 2.141220 Rho 0.1106340E+00 |GRAD(Rho)| 0.3654359E-15 GRAD(Rho)x -0.3483271E-15 GRAD(Rho)y 0.5748135E-16 GRAD(Rho)z 0.9437980E-16 Laplacian 0.4368505E+00 (-1/4)Del**2(Rho)) -0.1092126E+00 Diamond 0.6154411E+00 Metallicity 0.4021869E+01 Ellipticity 0.9087790E-02 Gb(Abramov) 0.1460149E+00 Vb(Abramov) -0.1828172E+00 Hb(Abramov) -0.3680227E-01 Ex_ueg -0.3922562E-01 Ec_ueg -0.5973605E-02 Delta_ex -0.4361895E-01 Delta_ec 0.1195549E-01 Delta_et -0.1514902E+00 Pxc 0.6566490E+01 Qxc -0.3648445E+01 3,-1 42 3 -1 4.587655 3.451349 5.165065 Rho 0.1095649E+00 |GRAD(Rho)| 0.8442898E-15 GRAD(Rho)x 0.8436855E-15 GRAD(Rho)y -0.3192382E-16 GRAD(Rho)z -0.9518533E-18 Laplacian 0.4330202E+00 (-1/4)Del**2(Rho)) -0.1082550E+00 Diamond 0.6028638E+00 Metallicity 0.3992310E+01 Ellipticity 0.7477717E-02 Gb(Abramov) 0.1442013E+00 Vb(Abramov) -0.1801476E+00 Hb(Abramov) -0.3594628E-01 Ex_ueg -0.3872105E-01 Ec_ueg -0.5908017E-02 Delta_ex -0.4313634E-01 Delta_ec 0.1187438E-01 Delta_et -0.1501864E+00 Pxc 0.6553984E+01 Qxc -0.3632723E+01 3,-1 43 3 -1 4.039467 2.687028 2.666253 Rho 0.4728773E-01 |GRAD(Rho)| 0.1582391E-14 GRAD(Rho)x -0.1258743E-14 GRAD(Rho)y -0.8041028E-15 GRAD(Rho)z 0.5224423E-15 Laplacian 0.1873167E+00 (-1/4)Del**2(Rho)) -0.4682917E-01 Diamond 0.8778116E-01 Metallicity 0.2274840E+01 Ellipticity 0.4692968E-03 Gb(Abramov) 0.4897426E-01 Vb(Abramov) -0.5111934E-01 Hb(Abramov) -0.2145087E-02 Ex_ueg -0.1262941E-01 Ec_ueg -0.2265507E-02 Delta_ex -0.1519272E-01 Delta_ec 0.5563593E-02 Delta_et -0.5781040E-01 Pxc 0.5574650E+01 Qxc -0.2730739E+01 3,-1 44 3 +1 5.143971 1.284232 2.965347 Rho 0.2333708E-01 |GRAD(Rho)| 0.5695529E-16 GRAD(Rho)x 0.4895820E-16 GRAD(Rho)y -0.2282129E-16 GRAD(Rho)z -0.1806069E-16 Laplacian 0.7440234E-01 (-1/4)Del**2(Rho)) -0.1860058E-01 Diamond 0.7656796E-02 Metallicity 0.1765105E+01 Ellipticity -0.4109049E+01 Gb(Abramov) 0.1787239E-01 Vb(Abramov) -0.1714419E-01 Hb(Abramov) 0.7281961E-03 Ex_ueg -0.4925462E-02 Ec_ueg -0.1005358E-02 Delta_ex -0.4401092E-02 Delta_ec 0.1008623E-02 Delta_et -0.8824654E-02 Pxc 0.4899210E+01 Qxc -0.4363464E+01 3,+1 45 3 -1 5.420938 0.459524 2.133076 Rho 0.1122202E+00 |GRAD(Rho)| 0.1478873E-15 GRAD(Rho)x -0.1120658E-15 GRAD(Rho)y -0.9291613E-16 GRAD(Rho)z 0.2604796E-16 Laplacian 0.4429865E+00 (-1/4)Del**2(Rho)) -0.1107466E+00 Diamond 0.6348148E+00 Metallicity 0.4061388E+01 Ellipticity 0.9810608E-02 Gb(Abramov) 0.1487953E+00 Vb(Abramov) -0.1868439E+00 Hb(Abramov) -0.3804862E-01 Ex_ueg -0.3997727E-01 Ec_ueg -0.6071076E-02 Delta_ex -0.4437961E-01 Delta_ec 0.1208262E-01 Delta_et -0.1535030E+00 Pxc 0.6584874E+01 Qxc -0.3673011E+01 3,-1 46 3 -1 4.908674 0.395984 5.157073 Rho 0.1117249E+00 |GRAD(Rho)| 0.5500805E-15 GRAD(Rho)x 0.5199698E-15 GRAD(Rho)y 0.1554407E-15 GRAD(Rho)z 0.8976686E-16 Laplacian 0.4417404E+00 (-1/4)Del**2(Rho)) -0.1104351E+00 Diamond 0.6297406E+00 Metallicity 0.4042931E+01 Ellipticity 0.8427830E-02 Gb(Abramov) 0.1480370E+00 Vb(Abramov) -0.1856388E+00 Hb(Abramov) -0.3760187E-01 Ex_ueg -0.3974220E-01 Ec_ueg -0.6040623E-02 Delta_ex -0.4420964E-01 Delta_ec 0.1206273E-01 Delta_et -0.1531281E+00 Pxc 0.6579156E+01 Qxc -0.3664979E+01 3,-1 47 3 -1 1.905272 2.375338 2.384239 Rho 0.1113118E+00 |GRAD(Rho)| 0.8375853E-15 GRAD(Rho)x 0.5689215E-15 GRAD(Rho)y 0.5554097E-15 GRAD(Rho)z -0.2634340E-15 Laplacian 0.4400334E+00 (-1/4)Del**2(Rho)) -0.1100084E+00 Diamond 0.6243987E+00 Metallicity 0.4033628E+01 Ellipticity 0.8148926E-02 Gb(Abramov) 0.1472944E+00 Vb(Abramov) -0.1845804E+00 Hb(Abramov) -0.3728601E-01 Ex_ueg -0.3954635E-01 Ec_ueg -0.6015230E-02 Delta_ex -0.4399859E-01 Delta_ec 0.1202318E-01 Delta_et -0.1525169E+00 Pxc 0.6574370E+01 Qxc -0.3659481E+01 3,-1 48 3 +1 4.912078 1.253050 4.316515 Rho 0.2327688E-01 |GRAD(Rho)| 0.2323671E-15 GRAD(Rho)x 0.1047541E-15 GRAD(Rho)y -0.1374292E-15 GRAD(Rho)z 0.1553520E-15 Laplacian 0.7394466E-01 (-1/4)Del**2(Rho)) -0.1848616E-01 Diamond 0.7519891E-02 Metallicity 0.1768402E+01 Ellipticity -0.3949918E+01 Gb(Abramov) 0.1777261E-01 Vb(Abramov) -0.1705905E-01 Hb(Abramov) 0.7135597E-03 Ex_ueg -0.4908530E-02 Ec_ueg -0.1002355E-02 Delta_ex -0.4363431E-02 Delta_ec 0.9890498E-03 Delta_et -0.8653036E-02 Pxc 0.4896996E+01 Qxc -0.4411741E+01 3,+1 49 3 +1 4.131829 0.472342 3.469689 Rho 0.2330641E-01 |GRAD(Rho)| 0.4403549E-16 GRAD(Rho)x 0.7688400E-17 GRAD(Rho)y -0.3936116E-16 GRAD(Rho)z -0.1818547E-16 Laplacian 0.7388394E-01 (-1/4)Del**2(Rho)) -0.1847099E-01 Diamond 0.7490249E-02 Metallicity 0.1773599E+01 Ellipticity -0.3877101E+01 Gb(Abramov) 0.1777401E-01 Vb(Abramov) -0.1707704E-01 Hb(Abramov) 0.6969754E-03 Ex_ueg -0.4916834E-02 Ec_ueg -0.1003828E-02 Delta_ex -0.4356998E-02 Delta_ec 0.9804342E-03 Delta_et -0.8582875E-02 Pxc 0.4898083E+01 Qxc -0.4443947E+01 3,+1 50 3 -1 3.390756 0.248961 1.781512 Rho 0.1100841E+00 |GRAD(Rho)| 0.1962297E-15 GRAD(Rho)x 0.1920935E-15 GRAD(Rho)y -0.3131566E-16 GRAD(Rho)z -0.2501034E-16 Laplacian 0.4349436E+00 (-1/4)Del**2(Rho)) -0.1087359E+00 Diamond 0.6088144E+00 Metallicity 0.4006097E+01 Ellipticity 0.7508523E-02 Gb(Abramov) 0.1450917E+00 Vb(Abramov) -0.1814475E+00 Hb(Abramov) -0.3635580E-01 Ex_ueg -0.3896590E-01 Ec_ueg -0.5939861E-02 Delta_ex -0.4337344E-01 Delta_ec 0.1190939E-01 Delta_et -0.1507553E+00 Pxc 0.6560070E+01 Qxc -0.3641954E+01 3,-1 51 3 -1 2.877894 0.189191 4.806140 Rho 0.1104508E+00 |GRAD(Rho)| 0.2874208E-15 GRAD(Rho)x 0.2858770E-15 GRAD(Rho)y -0.1858729E-16 GRAD(Rho)z 0.2322903E-16 Laplacian 0.4357738E+00 (-1/4)Del**2(Rho)) -0.1089434E+00 Diamond 0.6124858E+00 Metallicity 0.4020687E+01 Ellipticity 0.8700785E-02 Gb(Abramov) 0.1456335E+00 Vb(Abramov) -0.1823236E+00 Hb(Abramov) -0.3669010E-01 Ex_ueg -0.3913905E-01 Ec_ueg -0.5962361E-02 Delta_ex -0.4349123E-01 Delta_ec 0.1192477E-01 Delta_et -0.1510461E+00 Pxc 0.6564354E+01 Qxc -0.3647134E+01 3,-1 52 3 +1 2.986736 1.048282 3.990355 Rho 0.2349274E-01 |GRAD(Rho)| 0.8579495E-15 GRAD(Rho)x -0.5218788E-15 GRAD(Rho)y -0.5613364E-15 GRAD(Rho)z 0.3855144E-15 Laplacian 0.7505125E-01 (-1/4)Del**2(Rho)) -0.1876281E-01 Diamond 0.7816891E-02 Metallicity 0.1769341E+01 Ellipticity -0.4192166E+01 Gb(Abramov) 0.1804151E-01 Vb(Abramov) -0.1732021E-01 Hb(Abramov) 0.7213025E-03 Ex_ueg -0.4969317E-02 Ec_ueg -0.1013130E-02 Delta_ex -0.4450182E-02 Delta_ec 0.1022055E-02 Delta_et -0.8954035E-02 Pxc 0.4904918E+01 Qxc -0.4354152E+01 3,+1 53 3 +1 3.221813 1.073736 2.619391 Rho 0.2339071E-01 |GRAD(Rho)| 0.3022943E-16 GRAD(Rho)x 0.3377339E-17 GRAD(Rho)y 0.9784994E-17 GRAD(Rho)z -0.2840186E-16 Laplacian 0.7439054E-01 (-1/4)Del**2(Rho)) -0.1859764E-01 Diamond 0.7628281E-02 Metallicity 0.1772153E+01 Ellipticity -0.3998198E+01 Gb(Abramov) 0.1789140E-01 Vb(Abramov) -0.1718516E-01 Hb(Abramov) 0.7062370E-03 Ex_ueg -0.4940561E-02 Ec_ueg -0.1008035E-02 Delta_ex -0.4397039E-02 Delta_ec 0.9975222E-03 Delta_et -0.8735861E-02 Pxc 0.4901179E+01 Qxc -0.4407961E+01 3,+1 54 3 -1 6.074315 1.328123 4.563116 Rho 0.1112817E+00 |GRAD(Rho)| 0.5139204E-15 GRAD(Rho)x -0.7060189E-16 GRAD(Rho)y -0.3682357E-15 GRAD(Rho)z 0.3514712E-15 Laplacian 0.4399650E+00 (-1/4)Del**2(Rho)) -0.1099912E+00 Diamond 0.6241786E+00 Metallicity 0.4032439E+01 Ellipticity 0.7568236E-02 Gb(Abramov) 0.1472496E+00 Vb(Abramov) -0.1845081E+00 Hb(Abramov) -0.3725841E-01 Ex_ueg -0.3953210E-01 Ec_ueg -0.6013382E-02 Delta_ex -0.4399013E-01 Delta_ec 0.1202417E-01 Delta_et -0.1525250E+00 Pxc 0.6574021E+01 Qxc -0.3658475E+01 3,-1 55 3 -1 6.167393 2.812597 3.124640 Rho 0.1115122E+00 |GRAD(Rho)| 0.8881107E-14 GRAD(Rho)x 0.2611816E-14 GRAD(Rho)y -0.5332838E-14 GRAD(Rho)z 0.6604038E-14 Laplacian 0.4399567E+00 (-1/4)Del**2(Rho)) -0.1099892E+00 Diamond 0.6257644E+00 Metallicity 0.4046445E+01 Ellipticity 0.8522669E-02 Gb(Abramov) 0.1475037E+00 Vb(Abramov) -0.1850181E+00 Hb(Abramov) -0.3751447E-01 Ex_ueg -0.3964132E-01 Ec_ueg -0.6027546E-02 Delta_ex -0.4401139E-01 Delta_ec 0.1201935E-01 Delta_et -0.1525238E+00 Pxc 0.6576693E+01 Qxc -0.3661711E+01 3,-1 56 3 -1 5.923074 2.785096 4.567823 Rho 0.1128587E+00 |GRAD(Rho)| 0.1694216E-14 GRAD(Rho)x 0.7176199E-15 GRAD(Rho)y -0.1149851E-14 GRAD(Rho)z -0.1016480E-14 Laplacian 0.4455060E+00 (-1/4)Del**2(Rho)) -0.1113765E+00 Diamond 0.6427716E+00 Metallicity 0.4076784E+01 Ellipticity 0.9365639E-02 Gb(Abramov) 0.1499273E+00 Vb(Abramov) -0.1884781E+00 Hb(Abramov) -0.3855082E-01 Ex_ueg -0.4028081E-01 Ec_ueg -0.6110360E-02 Delta_ex -0.4469148E-01 Delta_ec 0.1213487E-01 Delta_et -0.1543265E+00 Pxc 0.6592216E+01 Qxc -0.3682899E+01 3,-1 57 3 -1 4.452084 1.097499 1.238700 Rho 0.1108395E+00 |GRAD(Rho)| 0.2162370E-15 GRAD(Rho)x 0.1236555E-15 GRAD(Rho)y 0.1495657E-15 GRAD(Rho)z -0.9538269E-16 Laplacian 0.4377598E+00 (-1/4)Del**2(Rho)) -0.1094399E+00 Diamond 0.6180629E+00 Metallicity 0.4025949E+01 Ellipticity 0.8739305E-02 Gb(Abramov) 0.1463932E+00 Vb(Abramov) -0.1833465E+00 Hb(Abramov) -0.3695329E-01 Ex_ueg -0.3932281E-01 Ec_ueg -0.5986223E-02 Delta_ex -0.4372830E-01 Delta_ec 0.1197428E-01 Delta_et -0.1517793E+00 Pxc 0.6568884E+01 Qxc -0.3651851E+01 3,-1 58 3 -1 3.763463 2.653863 4.285002 Rho 0.4733552E-01 |GRAD(Rho)| 0.2643056E-13 GRAD(Rho)x -0.2286111E-13 GRAD(Rho)y 0.9956624E-14 GRAD(Rho)z 0.8764125E-14 Laplacian 0.1875153E+00 (-1/4)Del**2(Rho)) -0.4687882E-01 Diamond 0.8799526E-01 Metallicity 0.2276259E+01 Ellipticity 0.4187031E-03 Gb(Abramov) 0.4903727E-01 Vb(Abramov) -0.5119572E-01 Hb(Abramov) -0.2158450E-02 Ex_ueg -0.1264643E-01 Ec_ueg -0.2268129E-02 Delta_ex -0.1521270E-01 Delta_ec 0.5569474E-02 Delta_et -0.5788690E-01 Pxc 0.5575709E+01 Qxc -0.2731442E+01 3,-1 59 3 -1 4.638070 -0.472186 1.115503 Rho 0.1764544E+00 |GRAD(Rho)| 0.5069707E-14 GRAD(Rho)x -0.5729602E-15 GRAD(Rho)y 0.3687155E-14 GRAD(Rho)z 0.3431988E-14 Laplacian 0.6736820E+00 (-1/4)Del**2(Rho)) -0.1684205E+00 Diamond 0.1643831E+01 Metallicity 0.5678221E+01 Ellipticity 0.9359865E-04 Gb(Abramov) 0.2716685E+00 Vb(Abramov) -0.3749165E+00 Hb(Abramov) -0.1032480E+00 Ex_ueg -0.7309624E-01 Ec_ueg -0.1015797E-01 Delta_ex -0.7520235E-01 Delta_ec 0.1617881E-01 Delta_et -0.2191276E+00 Pxc 0.7195948E+01 Qxc -0.4648201E+01 3,-1 60 3 -1 3.937416 1.016204 4.281454 Rho 0.4677833E-01 |GRAD(Rho)| 0.2398227E-15 GRAD(Rho)x -0.3498034E-17 GRAD(Rho)y 0.1652646E-15 GRAD(Rho)z -0.1737536E-15 Laplacian 0.1851213E+00 (-1/4)Del**2(Rho)) -0.4628032E-01 Diamond 0.8547302E-01 Metallicity 0.2260640E+01 Ellipticity 0.5175967E-03 Gb(Abramov) 0.4829074E-01 Vb(Abramov) -0.5030115E-01 Hb(Abramov) -0.2010415E-02 Ex_ueg -0.1244834E-01 Ec_ueg -0.2237581E-02 Delta_ex -0.1497339E-01 Delta_ec 0.5497876E-02 Delta_et -0.5696463E-01 Pxc 0.5563301E+01 Qxc -0.2723486E+01 3,-1 61 3 +1 3.758389 1.817860 4.838291 Rho 0.2352886E-01 |GRAD(Rho)| 0.8142742E-16 GRAD(Rho)x 0.2812276E-16 GRAD(Rho)y -0.1840375E-16 GRAD(Rho)z -0.7416763E-16 Laplacian 0.7509661E-01 (-1/4)Del**2(Rho)) -0.1877415E-01 Diamond 0.7809258E-02 Metallicity 0.1772804E+01 Ellipticity -0.4115025E+01 Gb(Abramov) 0.1806325E-01 Vb(Abramov) -0.1735235E-01 Hb(Abramov) 0.7109006E-03 Ex_ueg -0.4979505E-02 Ec_ueg -0.1014933E-02 Delta_ex -0.4451336E-02 Delta_ec 0.1016579E-02 Delta_et -0.8911238E-02 Pxc 0.4906238E+01 Qxc -0.4378741E+01 3,+1 62 3 -1 0.680384 1.510076 2.900373 Rho 0.1765656E+00 |GRAD(Rho)| 0.7387186E-15 GRAD(Rho)x -0.7109114E-15 GRAD(Rho)y -0.2276147E-16 GRAD(Rho)z -0.1994796E-15 Laplacian 0.6743877E+00 (-1/4)Del**2(Rho)) -0.1685969E+00 Diamond 0.1646830E+01 Metallicity 0.5678238E+01 Ellipticity 0.1151981E-03 Gb(Abramov) 0.2719535E+00 Vb(Abramov) -0.3753101E+00 Hb(Abramov) -0.1033566E+00 Ex_ueg -0.7315765E-01 Ec_ueg -0.1016526E-01 Delta_ex -0.7529331E-01 Delta_ec 0.1619352E-01 Delta_et -0.2193427E+00 Pxc 0.7196828E+01 Qxc -0.4649595E+01 3,-1 63 3 -1 3.696146 1.005027 5.704428 Rho 0.1114805E+00 |GRAD(Rho)| 0.1616694E-15 GRAD(Rho)x 0.1436229E-16 GRAD(Rho)y 0.1223116E-15 GRAD(Rho)z 0.1047407E-15 Laplacian 0.4401209E+00 (-1/4)Del**2(Rho)) -0.1100302E+00 Diamond 0.6258782E+00 Metallicity 0.4043022E+01 Ellipticity 0.8837566E-02 Gb(Abramov) 0.1474959E+00 Vb(Abramov) -0.1849616E+00 Hb(Abramov) -0.3746570E-01 Ex_ueg -0.3962632E-01 Ec_ueg -0.6025601E-02 Delta_ex -0.4402626E-01 Delta_ec 0.1202710E-01 Delta_et -0.1526178E+00 Pxc 0.6576327E+01 Qxc -0.3660587E+01 3,-1 64 3 -1 4.358826 -0.391022 2.675733 Rho 0.1116122E+00 |GRAD(Rho)| 0.1703168E-15 GRAD(Rho)x -0.3361874E-16 GRAD(Rho)y -0.1426607E-15 GRAD(Rho)z 0.8674973E-16 Laplacian 0.4412284E+00 (-1/4)Del**2(Rho)) -0.1103071E+00 Diamond 0.6281079E+00 Metallicity 0.4040819E+01 Ellipticity 0.8041504E-02 Gb(Abramov) 0.1478266E+00 Vb(Abramov) -0.1853460E+00 Hb(Abramov) -0.3751948E-01 Ex_ueg -0.3968876E-01 Ec_ueg -0.6033696E-02 Delta_ex -0.4414583E-01 Delta_ec 0.1204785E-01 Delta_et -0.1529053E+00 Pxc 0.6577852E+01 Qxc -0.3664208E+01 3,-1 65 3 -1 4.143823 4.272405 1.132616 Rho 0.1763811E+00 |GRAD(Rho)| 0.1253942E-13 GRAD(Rho)x -0.1656220E-15 GRAD(Rho)y -0.1029108E-13 GRAD(Rho)z 0.7162619E-14 Laplacian 0.6740542E+00 (-1/4)Del**2(Rho)) -0.1685136E+00 Diamond 0.1643823E+01 Metallicity 0.5671159E+01 Ellipticity 0.5756855E-04 Gb(Abramov) 0.2716202E+00 Vb(Abramov) -0.3747269E+00 Hb(Abramov) -0.1031067E+00 Ex_ueg -0.7305577E-01 Ec_ueg -0.1015317E-01 Delta_ex -0.7523526E-01 Delta_ec 0.1618814E-01 Delta_et -0.2192403E+00 Pxc 0.7195368E+01 Qxc -0.4647555E+01 3,-1 66 3 -1 3.889699 4.124227 2.690198 Rho 0.1110265E+00 |GRAD(Rho)| 0.9429399E-16 GRAD(Rho)x -0.7236372E-16 GRAD(Rho)y -0.3592097E-16 GRAD(Rho)z 0.4862647E-16 Laplacian 0.4390152E+00 (-1/4)Del**2(Rho)) -0.1097538E+00 Diamond 0.6210300E+00 Metallicity 0.4025728E+01 Ellipticity 0.8370533E-02 Gb(Abramov) 0.1468090E+00 Vb(Abramov) -0.1838642E+00 Hb(Abramov) -0.3705522E-01 Ex_ueg -0.3941127E-01 Ec_ueg -0.5997705E-02 Delta_ex -0.4387018E-01 Delta_ec 0.1200231E-01 Delta_et -0.1521797E+00 Pxc 0.6571058E+01 Qxc -0.3655144E+01 3,-1 67 3 -1 3.837253 -0.570644 5.816846 Rho 0.1764633E+00 |GRAD(Rho)| 0.1464028E-13 GRAD(Rho)x -0.3839011E-14 GRAD(Rho)y 0.9603538E-14 GRAD(Rho)z -0.1036205E-13 Laplacian 0.6737554E+00 (-1/4)Del**2(Rho)) -0.1684389E+00 Diamond 0.1644059E+01 Metallicity 0.5678079E+01 Ellipticity 0.8263874E-04 Gb(Abramov) 0.2716941E+00 Vb(Abramov) -0.3749494E+00 Hb(Abramov) -0.1032552E+00 Ex_ueg -0.7310115E-01 Ec_ueg -0.1015855E-01 Delta_ex -0.7521109E-01 Delta_ec 0.1617963E-01 Delta_et -0.2191377E+00 Pxc 0.7196018E+01 Qxc -0.4648505E+01 3,-1 68 3 -1 3.526759 2.603558 5.707965 Rho 0.1109868E+00 |GRAD(Rho)| 0.7650584E-16 GRAD(Rho)x -0.5157785E-16 GRAD(Rho)y -0.2453007E-16 GRAD(Rho)z 0.5090329E-16 Laplacian 0.4385473E+00 (-1/4)Del**2(Rho)) -0.1096368E+00 Diamond 0.6202029E+00 Metallicity 0.4027623E+01 Ellipticity 0.8965344E-02 Gb(Abramov) 0.1466872E+00 Vb(Abramov) -0.1837375E+00 Hb(Abramov) -0.3705035E-01 Ex_ueg -0.3939248E-01 Ec_ueg -0.5995267E-02 Delta_ex -0.4382124E-01 Delta_ec 0.1199320E-01 Delta_et -0.1520580E+00 Pxc 0.6570597E+01 Qxc -0.3653841E+01 3,-1 69 3 -1 1.660736 2.344662 3.827247 Rho 0.1099062E+00 |GRAD(Rho)| 0.1581995E-15 GRAD(Rho)x -0.2414467E-17 GRAD(Rho)y 0.1210647E-15 GRAD(Rho)z 0.1018066E-15 Laplacian 0.4341215E+00 (-1/4)Del**2(Rho)) -0.1085304E+00 Diamond 0.6066932E+00 Metallicity 0.4002874E+01 Ellipticity 0.7456066E-02 Gb(Abramov) 0.1447592E+00 Vb(Abramov) -0.1809879E+00 Hb(Abramov) -0.3622878E-01 Ex_ueg -0.3888193E-01 Ec_ueg -0.5928943E-02 Delta_ex -0.4327817E-01 Delta_ec 0.1189696E-01 Delta_et -0.1505607E+00 Pxc 0.6557986E+01 Qxc -0.3637750E+01 3,-1 70 3 -1 6.317755 1.359361 3.121274 Rho 0.1100471E+00 |GRAD(Rho)| 0.1250817E-15 GRAD(Rho)x 0.3273105E-16 GRAD(Rho)y -0.8363265E-16 GRAD(Rho)z -0.8706143E-16 Laplacian 0.4346591E+00 (-1/4)Del**2(Rho)) -0.1086648E+00 Diamond 0.6083992E+00 Metallicity 0.4006473E+01 Ellipticity 0.7088577E-02 Gb(Abramov) 0.1450036E+00 Vb(Abramov) -0.1813424E+00 Hb(Abramov) -0.3633883E-01 Ex_ueg -0.3894843E-01 Ec_ueg -0.5937590E-02 Delta_ex -0.4334509E-01 Delta_ec 0.1190867E-01 Delta_et -0.1507456E+00 Pxc 0.6559637E+01 Qxc -0.3639793E+01 3,-1 71 3 -1 3.342441 4.173914 5.830229 Rho 0.1763636E+00 |GRAD(Rho)| 0.2650802E-14 GRAD(Rho)x -0.2261483E-14 GRAD(Rho)y 0.4116174E-15 GRAD(Rho)z 0.1320233E-14 Laplacian 0.6740737E+00 (-1/4)Del**2(Rho)) -0.1685184E+00 Diamond 0.1643682E+01 Metallicity 0.5670055E+01 Ellipticity 0.8589069E-04 Gb(Abramov) 0.2715971E+00 Vb(Abramov) -0.3746757E+00 Hb(Abramov) -0.1030787E+00 Ex_ueg -0.7304608E-01 Ec_ueg -0.1015202E-01 Delta_ex -0.7523561E-01 Delta_ec 0.1618914E-01 Delta_et -0.2192520E+00 Pxc 0.7195229E+01 Qxc -0.4647288E+01 3,-1 72 3 -1 3.619967 4.091951 4.271145 Rho 0.1117771E+00 |GRAD(Rho)| 0.1689918E-15 GRAD(Rho)x 0.2717112E-16 GRAD(Rho)y -0.5278709E-17 GRAD(Rho)z -0.1667096E-15 Laplacian 0.4418220E+00 (-1/4)Del**2(Rho)) -0.1104555E+00 Diamond 0.6302369E+00 Metallicity 0.4045327E+01 Ellipticity 0.8523191E-02 Gb(Abramov) 0.1481084E+00 Vb(Abramov) -0.1857614E+00 Hb(Abramov) -0.3765294E-01 Ex_ueg -0.3976692E-01 Ec_ueg -0.6043827E-02 Delta_ex -0.4422307E-01 Delta_ec 0.1206436E-01 Delta_et -0.1531630E+00 Pxc 0.6579759E+01 Qxc -0.3665595E+01 3,-1 73 3 -1 4.090229 -0.423348 4.257639 Rho 0.1110797E+00 |GRAD(Rho)| 0.1733724E-15 GRAD(Rho)x 0.2383551E-16 GRAD(Rho)y -0.9138469E-16 GRAD(Rho)z -0.1453915E-15 Laplacian 0.4393122E+00 (-1/4)Del**2(Rho)) -0.1098281E+00 Diamond 0.6216474E+00 Metallicity 0.4026219E+01 Ellipticity 0.8075187E-02 Gb(Abramov) 0.1469174E+00 Vb(Abramov) -0.1840066E+00 Hb(Abramov) -0.3708929E-01 Ex_ueg -0.3943645E-01 Ec_ueg -0.6000973E-02 Delta_ex -0.4390242E-01 Delta_ec 0.1200484E-01 Delta_et -0.1522190E+00 Pxc 0.6571676E+01 Qxc -0.3657061E+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 30 31 32 33 34 35 36 32 34 47 69 33 62 50 39 43 60 28 58 38 37 51 46 54 64 59 57 45 30 66 65 41 73 67 63 40 56 70 55 71 42 72 68 1 1 1 1 1 1 2 3 3 3 3 3 4 5 6 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 12 13 13 13 13 2 3 4 5 6 7 9 9 10 11 12 13 10 13 11 11 12 15 19 20 21 20 22 23 24 15 16 25 17 18 21 24 14 18 22 25 2.020147 2.402323 2.023385 2.028705 2.023094 1.836186 2.028041 2.404205 2.398771 2.403597 2.409883 2.398318 2.023237 2.020046 2.026839 2.021797 2.023387 2.022277 1.836472 2.025240 2.020185 2.022273 2.024476 1.836605 2.026022 2.024217 1.836451 2.022915 1.836526 2.017841 2.028139 2.022812 1.836640 2.029931 2.021729 2.024670 2.020437 2.402325 2.023680 2.029003 2.023387 1.836186 2.028339 2.404205 2.398775 2.403597 2.409883 2.398320 2.023528 2.020335 2.027133 2.022090 2.023683 2.022570 1.836472 2.025534 2.020476 2.022564 2.024772 1.836605 2.026315 2.024512 1.836451 2.023206 1.836526 2.018125 2.028439 2.023105 1.836640 2.030230 2.022023 2.024964 24 27 24 24 24 23 24 27 27 27 27 26 24 25 24 25 25 24 22 24 24 24 25 23 25 24 22 25 22 23 25 25 23 25 25 25 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 Nb O O O O O O O Nb Nb Nb Nb Nb O O O O O O O O O O O O 1.9110 -1.0265 -1.2074 -1.0269 -1.0265 -1.0263 -0.9911 -1.0267 1.9116 1.9128 1.9123 1.9105 1.9125 -0.9909 -1.0269 -0.9907 -0.9913 -1.0264 -0.9906 -1.0261 -1.0262 -1.0268 -0.9909 -1.0263 -1.0261 1.9404 1.9295 1.9197 1.9296 1.9294 1.9294 1.9360 1.9296 1.9401 1.9399 1.9400 1.9401 1.9399 1.9359 1.9296 1.9360 1.9360 1.9295 1.9360 1.9294 1.9294 1.9296 1.9359 1.9294 1.9294 6.1721 5.0768 5.2645 5.0771 5.0770 5.0769 5.0355 5.0769 6.1718 6.1712 6.1716 6.1726 6.1712 5.0354 5.0771 5.0351 5.0357 5.0767 5.0351 5.0765 5.0767 5.0770 5.0354 5.0768 5.0765 2.9765 0.0202 0.0231 0.0202 0.0202 0.0201 0.0196 0.0203 2.9765 2.9761 2.9761 2.9767 2.9764 0.0196 0.0202 0.0196 0.0196 0.0202 0.0196 0.0202 0.0201 0.0203 0.0196 0.0201 0.0202 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 Nb O O O O O O O Nb Nb Nb Nb Nb O O O O O O O O O O O O 2.976824 -1.367722 -1.482166 -1.368010 -1.367858 -1.367583 -1.327839 -1.367837 2.976424 2.977402 2.976772 2.976313 2.977139 -1.327670 -1.368046 -1.327478 -1.328125 -1.367538 -1.327370 -1.367388 -1.367694 -1.367937 -1.327788 -1.367454 -1.367374 2.266790 -1.159688 -0.648786 -1.158884 -1.160253 -1.159944 -1.173618 -1.158186 2.266594 2.266628 2.266472 2.266243 2.266890 -1.173573 -1.158980 -1.173309 -1.173616 -1.159454 -1.173056 -1.158570 -1.159602 -1.158583 -1.173898 -1.159196 -1.158423 2.341531 -1.221631 -0.776191 -1.221572 -1.222575 -1.223529 -1.105662 -1.220624 2.347316 2.347067 2.347004 2.340848 2.347382 -1.108982 -1.218462 -1.108212 -1.106062 -1.221036 -1.108332 -1.218221 -1.222403 -1.217950 -1.108860 -1.222516 -1.218326 -153.30167290 -71.17271497 -133.47852216 215.36822920 -233.57581372 -316.71083890 -593.83973491 301.86413615 -275.75172539 -68.28832243 -135.0339 211.9233 -18.4064 -205.8719 -94.6438 -242.0327 Jan30-2021 22:59:48 Nodes: 1 Procs: 1 Jan30-2021 22:59:49 Nodes: 1 Procs: 1 0 Jan30-2021 22:59:50 Nodes: 1 Procs: 1 Jan30-2021 22:59:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jan30-2021 22:59:55 Nodes: 2 Procs: 56 *** (NO TITLE) *** -8 -8.86776235 -8.87959829 -8.88910916 -8.89311551 -8.89415372 -8.89433700 -8.89441714 -8.89447318 -8.89449665 -8.89450215 -8.89452236 -8.89453860 GEOMETRY CONVERGED