ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 06:49:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.31 0.03 0.39 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 06:49:31 Nodes: 1 Procs: 1 Mar10-2024 06:49:31 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 06:49:32 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.66 0.03 0.74 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 Mar10-2024 06:49:31 Nodes: 1 Procs: 1 Mar10-2024 06:49:31 Nodes: 1 Procs: 1 0 Mar10-2024 06:49:32 Nodes: 1 Procs: 1 Mar10-2024 06:49:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 06:49:33 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.65 0.01 0.70 1 2 3 4 5 1 2 3 4 1 2 3 2.000 2.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 -70.348 -4.706 1.094 14.838 117.594 -43.980 -0.956 23.495 177.742 -5.162 7.884 88.247 S S S S S P P P P D D D S P D S P S D S P D S P 1 1 1 2 2 3 2 4 3 3 5 4 2.00 6.00 3.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -70.3477 -43.9800 -5.1622 -4.7064 -0.9562 1.0935 7.8841 14.8384 23.4949 88.2471 117.5944 177.7416 1 V -0.0000 4.0000 6.0000 3.0000 0.0000 Mar10-2024 06:49:31 Nodes: 1 Procs: 1 Mar10-2024 06:49:31 Nodes: 1 Procs: 1 0 Mar10-2024 06:49:32 Nodes: 1 Procs: 1 Mar10-2024 06:49:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar10-2024 06:49:33 Nodes: 1 Procs: 1 Mar10-2024 06:49:33 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 06:49:34 Hydrogen (TZP) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.03 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 Mar10-2024 06:49:31 Nodes: 1 Procs: 1 Mar10-2024 06:49:31 Nodes: 1 Procs: 1 0 Mar10-2024 06:49:32 Nodes: 1 Procs: 1 Mar10-2024 06:49:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar10-2024 06:49:33 Nodes: 1 Procs: 1 Mar10-2024 06:49:33 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar10-2024 06:49:34 Nodes: 1 Procs: 1 Mar10-2024 06:49:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 06:49:36 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 978.5683000000006 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Rho 0.3194843E+03 3,-3 11 3 -3 -2.464926 -1.460534 -2.014193 Rho 0.3190150E+03 3,-3 12 3 -3 0.276650 -2.056340 -1.085438 Rho 0.3195183E+03 3,-3 13 3 -3 0.320303 -0.194287 1.765890 Rho 0.3190927E+03 3,-3 14 3 -3 -1.728669 -0.012449 -0.026304 Rho 0.3192813E+03 3,-3 15 3 -3 0.571024 1.484859 -0.514177 Rho 0.3190490E+03 3,-3 16 3 -3 -1.208472 2.249265 1.642206 Rho 0.3187867E+03 3,-3 17 3 -3 -1.684743 -3.980236 -1.105775 Rho 0.3194848E+03 3,-3 18 3 -3 -4.254888 0.872544 -1.335595 Rho 0.3194770E+03 3,-3 19 3 -3 2.453831 1.269390 1.319650 Rho 0.3189387E+03 3,-3 20 3 -3 1.788245 2.986408 -2.002191 Rho 0.3190795E+03 3,-3 21 3 -3 -0.085926 3.275505 -4.054572 Rho 0.3194689E+03 3,-3 22 3 -3 -1.570777 1.789766 -2.165049 Rho 0.3189503E+03 3,-3 23 3 -3 -1.110536 -1.439151 4.045191 Rho 0.3194575E+03 3,-3 24 3 -3 3.031252 0.000551 3.772724 Rho 0.3194785E+03 3,-3 25 3 -3 -1.462110 -2.434013 1.244891 Rho 0.3189331E+03 3,-3 26 3 -3 3.292998 3.700953 0.235058 Rho 0.3194693E+03 3,-3 27 3 -3 -0.497118 -4.056677 3.407422 Rho 0.3194532E+03 3,-3 28 3 -3 3.669665 -1.238257 1.339952 Rho 0.3194857E+03 3,-3 29 3 -3 -0.524946 0.880211 0.711169 Rho 0.1070727E+05 3,-3 30 3 -3 -2.186098 2.314723 1.688653 Rho 0.4553474E+00 3,-3 31 3 -1 -2.640923 -0.574318 -2.110338 Rho 0.1406203E+00 |GRAD(Rho)| 0.1622459E-15 GRAD(Rho)x 0.8192503E-17 GRAD(Rho)y 0.1619934E-15 GRAD(Rho)z 0.3842141E-17 Laplacian 0.5445878E+00 (-1/4)Del**2(Rho)) -0.1361469E+00 Diamond 0.1022861E+01 Metallicity 0.4811625E+01 Ellipticity 0.3996588E-01 Gb(Abramov) 0.1999460E+00 Vb(Abramov) -0.2637450E+00 Hb(Abramov) -0.6379903E-01 Ex_ueg -0.5400686E-01 Ec_ueg -0.7845806E-02 Delta_ex -0.5758410E-01 Delta_ec 0.1407013E-01 Delta_et -0.1856265E+00 Pxc 0.6883532E+01 Qxc -0.4092649E+01 3,-1 32 3 -1 -2.257011 0.189466 -1.108797 Rho 0.3210419E-01 |GRAD(Rho)| 0.1351995E-14 GRAD(Rho)x -0.7173752E-15 GRAD(Rho)y 0.2983075E-15 GRAD(Rho)z -0.1106470E-14 Laplacian 0.1271533E+00 (-1/4)Del**2(Rho)) -0.3178833E-01 Diamond 0.3580993E-01 Metallicity 0.1757471E+01 Ellipticity 0.1266616E+00 Gb(Abramov) 0.3050340E-01 Vb(Abramov) -0.2921847E-01 Hb(Abramov) 0.1284932E-02 Ex_ueg -0.7535879E-02 Ec_ueg -0.1452646E-02 Delta_ex -0.9418945E-02 Delta_ec 0.3871529E-02 Delta_et -0.3623223E-01 Pxc 0.5187693E+01 Qxc -0.2432875E+01 3,-1 33 3 +1 -0.962894 1.139891 -0.918461 Rho 0.1047529E-01 |GRAD(Rho)| 0.2184184E-16 GRAD(Rho)x -0.8223419E-17 GRAD(Rho)y 0.8226490E-17 GRAD(Rho)z -0.1848692E-16 Laplacian 0.4127218E-01 (-1/4)Del**2(Rho)) -0.1031804E-01 Diamond 0.1331438E-02 Metallicity 0.8373347E+00 Ellipticity -0.1425555E+01 Gb(Abramov) 0.8318640E-02 Vb(Abramov) -0.6319234E-02 Hb(Abramov) 0.1999405E-02 Ex_ueg -0.1692803E-02 Ec_ueg -0.3896486E-03 Delta_ex -0.1943307E-02 Delta_ec 0.5100904E-03 Delta_et -0.3720026E-02 Pxc 0.4344435E+01 Qxc -0.3809731E+01 3,+1 34 3 +1 1.081285 0.896093 0.868716 Rho 0.1281366E-01 |GRAD(Rho)| 0.7725692E-14 GRAD(Rho)x 0.4498059E-14 GRAD(Rho)y 0.4670717E-14 GRAD(Rho)z -0.4199783E-14 Laplacian 0.5160234E-01 (-1/4)Del**2(Rho)) -0.1290058E-01 Diamond 0.1980160E-02 Metallicity 0.9369849E+00 Ellipticity -0.1372526E+01 Gb(Abramov) 0.1061500E-01 Vb(Abramov) -0.8329412E-02 Hb(Abramov) 0.2285586E-02 Ex_ueg -0.2214536E-02 Ec_ueg -0.4972596E-03 Delta_ex -0.2506123E-02 Delta_ec 0.5363381E-03 Delta_et -0.4185320E-02 Pxc 0.4453481E+01 Qxc -0.4672654E+01 3,+1 35 3 -1 -0.899394 1.564489 1.176806 Rho 0.1556271E+00 |GRAD(Rho)| 0.1843838E-14 GRAD(Rho)x 0.1058801E-14 GRAD(Rho)y -0.1161345E-14 GRAD(Rho)z -0.9643425E-15 Laplacian 0.6399174E+00 (-1/4)Del**2(Rho)) -0.1599794E+00 Diamond 0.1596175E+01 Metallicity 0.4848767E+01 Ellipticity 0.1137311E+00 Gb(Abramov) 0.2359367E+00 Vb(Abramov) -0.3118940E+00 Hb(Abramov) -0.7595732E-01 Ex_ueg -0.6182518E-01 Ec_ueg -0.8804698E-02 Delta_ex -0.7163071E-01 Delta_ec 0.2016385E-01 Delta_et -0.2796843E+00 Pxc 0.7021840E+01 Qxc -0.3552431E+01 3,-1 36 3 -1 -0.706370 1.954340 -2.456288 Rho 0.1255930E+00 |GRAD(Rho)| 0.4003076E-15 GRAD(Rho)x -0.3730469E-15 GRAD(Rho)y 0.2747775E-17 GRAD(Rho)z 0.1451713E-15 Laplacian 0.5149617E+00 (-1/4)Del**2(Rho)) -0.1287404E+00 Diamond 0.8424991E+00 Metallicity 0.4214834E+01 Ellipticity 0.9033125E-02 Gb(Abramov) 0.1762636E+00 Vb(Abramov) -0.2237867E+00 Hb(Abramov) -0.4752312E-01 Ex_ueg -0.4645212E-01 Ec_ueg -0.6899949E-02 Delta_ex -0.5296013E-01 Delta_ec 0.1362759E-01 Delta_et -0.1765038E+00 Pxc 0.6732241E+01 Qxc -0.3886245E+01 3,-1 37 3 -1 0.611166 -2.268853 2.780438 Rho 0.1573694E+00 |GRAD(Rho)| 0.6836968E-16 GRAD(Rho)x -0.1786223E-16 GRAD(Rho)y -0.5470816E-16 GRAD(Rho)z -0.3691031E-16 Laplacian 0.5940122E+00 (-1/4)Del**2(Rho)) -0.1485030E+00 Diamond 0.1278297E+01 Metallicity 0.5321305E+01 Ellipticity 0.5447391E-01 Gb(Abramov) 0.2307070E+00 Vb(Abramov) -0.3129110E+00 Hb(Abramov) -0.8220399E-01 Ex_ueg -0.6274975E-01 Ec_ueg -0.8916917E-02 Delta_ex -0.6457973E-01 Delta_ec 0.1494436E-01 Delta_et -0.2003606E+00 Pxc 0.7037158E+01 Qxc -0.4321346E+01 3,-1 38 3 +1 0.432531 -1.339244 2.316377 Rho 0.2741069E-01 |GRAD(Rho)| 0.5152862E-16 GRAD(Rho)x -0.2824384E-16 GRAD(Rho)y -0.3588296E-16 GRAD(Rho)z 0.2387252E-16 Laplacian 0.1085737E+00 (-1/4)Del**2(Rho)) -0.2714343E-01 Diamond 0.1354950E-01 Metallicity 0.1581570E+01 Ellipticity -0.2199937E+01 Gb(Abramov) 0.2525050E-01 Vb(Abramov) -0.2335756E-01 Hb(Abramov) 0.1892937E-02 Ex_ueg -0.6103961E-02 Ec_ueg -0.1210838E-02 Delta_ex -0.6674413E-02 Delta_ec 0.1401627E-02 Delta_et -0.1272409E-01 Pxc 0.5041103E+01 Qxc -0.4761905E+01 3,+1 39 3 -1 0.004491 -1.282558 2.270966 Rho 0.3006940E-01 |GRAD(Rho)| 0.7202310E-16 GRAD(Rho)x -0.2700182E-17 GRAD(Rho)y -0.5210746E-16 GRAD(Rho)z 0.4964725E-16 Laplacian 0.1198910E+00 (-1/4)Del**2(Rho)) -0.2997274E-01 Diamond 0.2968730E-01 Metallicity 0.1671224E+01 Ellipticity 0.3050912E+00 Gb(Abramov) 0.2833036E-01 Vb(Abramov) -0.2668797E-01 Hb(Abramov) 0.1642385E-02 Ex_ueg -0.6905866E-02 Ec_ueg -0.1347188E-02 Delta_ex -0.8639444E-02 Delta_ec 0.3469353E-02 Delta_et -0.3189087E-01 Pxc 0.5126135E+01 Qxc -0.2490218E+01 3,-1 40 3 +1 0.962923 2.144933 -1.470097 Rho 0.3408785E-01 |GRAD(Rho)| 0.1915319E-13 GRAD(Rho)x -0.6321224E-14 GRAD(Rho)y 0.1448226E-14 GRAD(Rho)z -0.1802192E-13 Laplacian 0.1375519E+00 (-1/4)Del**2(Rho)) -0.3438797E-01 Diamond 0.2381241E-01 Metallicity 0.1795337E+01 Ellipticity -0.2716236E+01 Gb(Abramov) 0.3321498E-01 Vb(Abramov) -0.3204199E-01 Hb(Abramov) 0.1172994E-02 Ex_ueg -0.8163026E-02 Ec_ueg -0.1556327E-02 Delta_ex -0.9030352E-02 Delta_ec 0.1850774E-02 Delta_et -0.1757305E-01 Pxc 0.5245058E+01 Qxc -0.4879231E+01 3,+1 41 3 -1 1.553175 1.835223 -0.425823 Rho 0.7496693E-01 |GRAD(Rho)| 0.2437178E-15 GRAD(Rho)x -0.2357445E-15 GRAD(Rho)y -0.5730686E-16 GRAD(Rho)z -0.2321209E-16 Laplacian 0.2902891E+00 (-1/4)Del**2(Rho)) -0.7257227E-01 Diamond 0.2477891E+00 Metallicity 0.3163967E+01 Ellipticity 0.4438846E-01 Gb(Abramov) 0.8665090E-01 Vb(Abramov) -0.1007295E+00 Hb(Abramov) -0.1407863E-01 Ex_ueg -0.2334594E-01 Ec_ueg -0.3835539E-02 Delta_ex -0.2631246E-01 Delta_ec 0.8289018E-02 Delta_et -0.9655806E-01 Pxc 0.6086743E+01 Qxc -0.3174376E+01 3,-1 42 3 -1 1.063010 2.585678 -2.349149 Rho 0.1496452E+00 |GRAD(Rho)| 0.3686794E-15 GRAD(Rho)x -0.2565358E-15 GRAD(Rho)y -0.1138751E-15 GRAD(Rho)z -0.2390530E-15 Laplacian 0.5524904E+00 (-1/4)Del**2(Rho)) -0.1381226E+00 Diamond 0.1127709E+01 Metallicity 0.5260895E+01 Ellipticity 0.5849250E-01 Gb(Abramov) 0.2131898E+00 Vb(Abramov) -0.2882570E+00 Hb(Abramov) -0.7506720E-01 Ex_ueg -0.5867710E-01 Ec_ueg -0.8420803E-02 Delta_ex -0.5941033E-01 Delta_ec 0.1422723E-01 Delta_et -0.1897922E+00 Pxc 0.6968112E+01 Qxc -0.4175818E+01 3,-1 43 3 -1 2.523270 1.704087 0.514866 Rho 0.1314030E+00 |GRAD(Rho)| 0.1289807E-14 GRAD(Rho)x -0.9092035E-15 GRAD(Rho)y -0.8108884E-15 GRAD(Rho)z -0.4235707E-15 Laplacian 0.5430650E+00 (-1/4)Del**2(Rho)) -0.1357663E+00 Diamond 0.9336705E+00 Metallicity 0.4309597E+01 Ellipticity 0.9226268E-02 Gb(Abramov) 0.1880271E+00 Vb(Abramov) -0.2402880E+00 Hb(Abramov) -0.5226089E-01 Ex_ueg -0.4933919E-01 Ec_ueg -0.7263890E-02 Delta_ex -0.5640913E-01 Delta_ec 0.1412343E-01 Delta_et -0.1841090E+00 Pxc 0.6792392E+01 Qxc -0.3994010E+01 3,-1 44 3 -1 2.162375 2.606198 -1.222131 Rho 0.1204004E+00 |GRAD(Rho)| 0.3770936E-15 GRAD(Rho)x 0.1468078E-16 GRAD(Rho)y -0.1557863E-15 GRAD(Rho)z -0.3430958E-15 Laplacian 0.4564442E+00 (-1/4)Del**2(Rho)) -0.1141110E+00 Diamond 0.7169965E+00 Metallicity 0.4432057E+01 Ellipticity 0.5467498E-01 Gb(Abramov) 0.1603651E+00 Vb(Abramov) -0.2066192E+00 Hb(Abramov) -0.4625409E-01 Ex_ueg -0.4390921E-01 Ec_ueg -0.6576615E-02 Delta_ex -0.4656612E-01 Delta_ec 0.1237111E-01 Delta_et -0.1593648E+00 Pxc 0.6676566E+01 Qxc -0.3764103E+01 3,-1 45 3 -1 -3.610272 0.655007 -1.761635 Rho 0.2324202E+00 |GRAD(Rho)| 0.2242649E-14 GRAD(Rho)x 0.2041173E-14 GRAD(Rho)y -0.2059713E-15 GRAD(Rho)z -0.9059051E-15 Laplacian 0.8061252E+00 (-1/4)Del**2(Rho)) -0.2015313E+00 Diamond 0.2783230E+01 Metallicity 0.7510470E+01 Ellipticity 0.1019770E-02 Gb(Abramov) 0.3866200E+00 Vb(Abramov) -0.5717086E+00 Hb(Abramov) -0.1850887E+00 Ex_ueg -0.1055399E+00 Ec_ueg -0.1391672E-01 Delta_ex -0.9680822E-01 Delta_ec 0.1837578E-01 Delta_et -0.2559142E+00 Pxc 0.7583681E+01 Qxc -0.5268252E+01 3,-1 46 3 +1 -2.182440 -0.425814 -1.152925 Rho 0.2566297E-01 |GRAD(Rho)| 0.3390574E-14 GRAD(Rho)x -0.1529449E-14 GRAD(Rho)y 0.1066062E-14 GRAD(Rho)z -0.2832011E-14 Laplacian 0.9867787E-01 (-1/4)Del**2(Rho)) -0.2466947E-01 Diamond 0.1244018E-01 Metallicity 0.1559211E+01 Ellipticity -0.2846105E+01 Gb(Abramov) 0.2285713E-01 Vb(Abramov) -0.2104479E-01 Hb(Abramov) 0.1812337E-02 Ex_ueg -0.5590633E-02 Ec_ueg -0.1122151E-02 Delta_ex -0.6081801E-02 Delta_ec 0.1498592E-02 Delta_et -0.1335063E-01 Pxc 0.4982067E+01 Qxc -0.4058342E+01 3,+1 47 3 -1 -1.548940 -1.131311 -0.327862 Rho 0.4052196E-01 |GRAD(Rho)| 0.1801887E-15 GRAD(Rho)x -0.2854869E-16 GRAD(Rho)y 0.1740511E-15 GRAD(Rho)z 0.3686658E-16 Laplacian 0.1593950E+00 (-1/4)Del**2(Rho)) -0.3984875E-01 Diamond 0.6211396E-01 Metallicity 0.2066756E+01 Ellipticity 0.7182220E-01 Gb(Abramov) 0.4029211E-01 Vb(Abramov) -0.4073546E-01 Hb(Abramov) -0.4433558E-03 Ex_ueg -0.1027951E-01 Ec_ueg -0.1898084E-02 Delta_ex -0.1252856E-01 Delta_ec 0.4898508E-02 Delta_et -0.4887059E-01 Pxc 0.5415728E+01 Qxc -0.2557627E+01 3,-1 48 3 +1 -0.870944 -0.983864 1.016360 Rho 0.9261634E-02 |GRAD(Rho)| 0.9301053E-15 GRAD(Rho)x 0.7437339E-15 GRAD(Rho)y -0.7006078E-16 GRAD(Rho)z 0.5541185E-15 Laplacian 0.3790061E-01 (-1/4)Del**2(Rho)) -0.9475152E-02 Diamond 0.1044045E-02 Metallicity 0.7426423E+00 Ellipticity -0.1348236E+01 Gb(Abramov) 0.7489543E-02 Vb(Abramov) -0.5503934E-02 Hb(Abramov) 0.1985609E-02 Ex_ueg -0.1436488E-02 Ec_ueg -0.3346798E-03 Delta_ex -0.1732476E-02 Delta_ec 0.4764111E-03 Delta_et -0.3363873E-02 Pxc 0.4292125E+01 Qxc -0.3636515E+01 3,+1 49 3 -1 -0.438324 -3.298269 3.139214 Rho 0.2290434E+00 |GRAD(Rho)| 0.4118242E-10 GRAD(Rho)x -0.3061301E-11 GRAD(Rho)y -0.3869488E-10 GRAD(Rho)z 0.1375959E-10 Laplacian 0.8249476E+00 (-1/4)Del**2(Rho)) -0.2062369E+00 Diamond 0.2764014E+01 Metallicity 0.7162254E+01 Ellipticity 0.1284104E-01 Gb(Abramov) 0.3836781E+00 Vb(Abramov) -0.5611194E+00 Hb(Abramov) -0.1774412E+00 Ex_ueg -0.1035004E+00 Ec_ueg -0.1368500E-01 Delta_ex -0.9849830E-01 Delta_ec 0.1853536E-01 Delta_et -0.2565148E+00 Pxc 0.7563053E+01 Qxc -0.5314076E+01 3,-1 50 3 -1 0.039626 1.187209 0.089599 Rho 0.1713125E+00 |GRAD(Rho)| 0.4945128E-15 GRAD(Rho)x 0.1845687E-15 GRAD(Rho)y 0.1250325E-15 GRAD(Rho)z -0.4414115E-15 Laplacian 0.7177600E+00 (-1/4)Del**2(Rho)) -0.1794400E+00 Diamond 0.1985423E+01 Metallicity 0.5073206E+01 Ellipticity 0.5482498E-01 Gb(Abramov) 0.2713493E+00 Vb(Abramov) -0.3632587E+00 Hb(Abramov) -0.9190935E-01 Ex_ueg -0.7027010E-01 Ec_ueg -0.9821507E-02 Delta_ex -0.8199248E-01 Delta_ec 0.2176850E-01 Delta_et -0.3063164E+00 Pxc 0.7154717E+01 Qxc -0.3766566E+01 3,-1 51 3 -1 0.071706 2.757950 -3.457055 Rho 0.2294230E+00 |GRAD(Rho)| 0.3407572E-15 GRAD(Rho)x -0.9841845E-16 GRAD(Rho)y -0.1562335E-15 GRAD(Rho)z -0.2863920E-15 Laplacian 0.8421324E+00 (-1/4)Del**2(Rho)) -0.2105331E+00 Diamond 0.2820023E+01 Metallicity 0.7035491E+01 Ellipticity 0.2126518E-01 Gb(Abramov) 0.3872227E+00 Vb(Abramov) -0.5639122E+00 Hb(Abramov) -0.1766896E+00 Ex_ueg -0.1037292E+00 Ec_ueg -0.1371102E-01 Delta_ex -0.1005527E+00 Delta_ec 0.1883976E-01 Delta_et -0.2604463E+00 Pxc 0.7565388E+01 Qxc -0.5337260E+01 3,-1 52 3 -1 0.545897 1.383445 -3.182135 Rho 0.2327995E+00 |GRAD(Rho)| 0.4375515E-12 GRAD(Rho)x -0.2908252E-12 GRAD(Rho)y -0.3264287E-12 GRAD(Rho)z 0.1778775E-13 Laplacian 0.8208120E+00 (-1/4)Del**2(Rho)) -0.2052030E+00 Diamond 0.2834517E+01 Metallicity 0.7396158E+01 Ellipticity 0.4145302E-02 Gb(Abramov) 0.3897543E+00 Vb(Abramov) -0.5743056E+00 Hb(Abramov) -0.1845513E+00 Ex_ueg -0.1057697E+00 Ec_ueg -0.1394278E-01 Delta_ex -0.9858603E-01 Delta_ec 0.1865241E-01 Delta_et -0.2595836E+00 Pxc 0.7585979E+01 Qxc -0.5285432E+01 3,-1 53 3 -1 3.082780 -0.869015 1.746874 Rho 0.2310076E+00 |GRAD(Rho)| 0.1553151E-15 GRAD(Rho)x 0.1410005E-15 GRAD(Rho)y -0.4911436E-16 GRAD(Rho)z -0.4277178E-16 Laplacian 0.8287238E+00 (-1/4)Del**2(Rho)) -0.2071810E+00 Diamond 0.2827006E+01 Metallicity 0.7231810E+01 Ellipticity 0.3057213E-01 Gb(Abramov) 0.3878362E+00 Vb(Abramov) -0.5684914E+00 Hb(Abramov) -0.1806552E+00 Ex_ueg -0.1046855E+00 Ec_ueg -0.1381971E-01 Delta_ex -0.9929026E-01 Delta_ec 0.1879077E-01 Delta_et -0.2610613E+00 Pxc 0.7575090E+01 Qxc -0.5283990E+01 3,-1 54 3 -1 1.901121 -1.330648 2.491746 Rho 0.1108578E+00 |GRAD(Rho)| 0.7335424E-16 GRAD(Rho)x -0.6098637E-19 GRAD(Rho)y 0.3765570E-16 GRAD(Rho)z -0.6295149E-16 Laplacian 0.4286045E+00 (-1/4)Del**2(Rho)) -0.1071511E+00 Diamond 0.6079414E+00 Metallicity 0.4113078E+01 Ellipticity 0.4506346E-01 Gb(Abramov) 0.1448876E+00 Vb(Abramov) -0.1826240E+00 Hb(Abramov) -0.3773645E-01 Ex_ueg -0.3933147E-01 Ec_ueg -0.5987348E-02 Delta_ex -0.4285545E-01 Delta_ec 0.1179486E-01 Delta_et -0.1496128E+00 Pxc 0.6569097E+01 Qxc -0.3633400E+01 3,-1 55 3 -1 -0.933184 -2.427042 1.984628 Rho 0.1360701E+00 |GRAD(Rho)| 0.8068980E-14 GRAD(Rho)x -0.1757600E-14 GRAD(Rho)y -0.3818701E-15 GRAD(Rho)z -0.7865968E-14 Laplacian 0.5622394E+00 (-1/4)Del**2(Rho)) -0.1405599E+00 Diamond 0.1006043E+01 Metallicity 0.4411941E+01 Ellipticity 0.2040073E-01 Gb(Abramov) 0.1970635E+00 Vb(Abramov) -0.2535672E+00 Hb(Abramov) -0.5650367E-01 Ex_ueg -0.5168946E-01 Ec_ueg -0.7557854E-02 Delta_ex -0.5887446E-01 Delta_ec 0.1445911E-01 Delta_et -0.1894347E+00 Pxc 0.6839171E+01 Qxc -0.4071790E+01 3,-1 56 3 -1 2.422852 0.453040 1.728098 Rho 0.1340594E+00 |GRAD(Rho)| 0.2426077E-15 GRAD(Rho)x 0.7260957E-16 GRAD(Rho)y 0.2173012E-15 GRAD(Rho)z -0.7979050E-16 Laplacian 0.5525602E+00 (-1/4)Del**2(Rho)) -0.1381400E+00 Diamond 0.9724975E+00 Metallicity 0.4379212E+01 Ellipticity 0.5089297E-02 Gb(Abramov) 0.1929174E+00 Vb(Abramov) -0.2476948E+00 Hb(Abramov) -0.5477740E-01 Ex_ueg -0.5067358E-01 Ec_ueg -0.7431036E-02 Delta_ex -0.5766711E-01 Delta_ec 0.1428844E-01 Delta_et -0.1868227E+00 Pxc 0.6819181E+01 Qxc -0.4035929E+01 3,-1 57 3 -1 2.741957 -0.204373 3.051975 Rho 0.2318213E+00 |GRAD(Rho)| 0.4076792E-10 GRAD(Rho)x 0.1459216E-10 GRAD(Rho)y 0.1039219E-10 GRAD(Rho)z 0.3662095E-10 Laplacian 0.8146417E+00 (-1/4)Del**2(Rho)) -0.2036604E+00 Diamond 0.2797060E+01 Metallicity 0.7400066E+01 Ellipticity 0.2452661E-01 Gb(Abramov) 0.3869570E+00 Vb(Abramov) -0.5702536E+00 Hb(Abramov) -0.1832966E+00 Ex_ueg -0.1051775E+00 Ec_ueg -0.1387558E-01 Delta_ex -0.9772733E-01 Delta_ec 0.1851549E-01 Delta_et -0.2575433E+00 Pxc 0.7580046E+01 Qxc -0.5278139E+01 3,-1 58 3 -1 -3.136077 0.408647 -3.137479 Rho 0.2304483E+00 |GRAD(Rho)| 0.6958670E-15 GRAD(Rho)x 0.1037853E-15 GRAD(Rho)y -0.8234854E-17 GRAD(Rho)z 0.6880347E-15 Laplacian 0.8332030E+00 (-1/4)Del**2(Rho)) -0.2083008E+00 Diamond 0.2810759E+01 Metallicity 0.7163931E+01 Ellipticity 0.1397357E-01 Gb(Abramov) 0.3875759E+00 Vb(Abramov) -0.5668510E+00 Hb(Abramov) -0.1792751E+00 Ex_ueg -0.1043477E+00 Ec_ueg -0.1378133E-01 Delta_ex -0.9963352E-01 Delta_ec 0.1867231E-01 Delta_et -0.2584201E+00 Pxc 0.7571674E+01 Qxc -0.5335896E+01 3,-1 59 3 -1 -1.950037 -1.855787 -1.364122 Rho 0.1333979E+00 |GRAD(Rho)| 0.3010254E-13 GRAD(Rho)x -0.4767135E-14 GRAD(Rho)y 0.2935587E-13 GRAD(Rho)z -0.4655117E-14 Laplacian 0.5182851E+00 (-1/4)Del**2(Rho)) -0.1295713E+00 Diamond 0.9148448E+00 Metallicity 0.4630479E+01 Ellipticity 0.3223679E-01 Gb(Abramov) 0.1863770E+00 Vb(Abramov) -0.2431827E+00 Hb(Abramov) -0.5680574E-01 Ex_ueg -0.5034042E-01 Ec_ueg -0.7389366E-02 Delta_ex -0.5411927E-01 Delta_ec 0.1358612E-01 Delta_et -0.1778310E+00 Pxc 0.6812550E+01 Qxc -0.3983424E+01 3,-1 60 3 -1 0.407598 1.809839 -1.601284 Rho 0.4703036E-01 |GRAD(Rho)| 0.1431684E-14 GRAD(Rho)x 0.9609624E-15 GRAD(Rho)y 0.9644822E-15 GRAD(Rho)z -0.4427687E-15 Laplacian 0.1857703E+00 (-1/4)Del**2(Rho)) -0.4644256E-01 Diamond 0.8707176E-01 Metallicity 0.2273008E+01 Ellipticity 0.7209845E-01 Gb(Abramov) 0.4855576E-01 Vb(Abramov) -0.5066895E-01 Hb(Abramov) -0.2113195E-02 Ex_ueg -0.1253784E-01 Ec_ueg -0.2251393E-02 Delta_ex -0.1507749E-01 Delta_ec 0.5572893E-02 Delta_et -0.5783682E-01 Pxc 0.5568927E+01 Qxc -0.2705505E+01 3,-1 61 3 -1 1.322417 -0.301425 1.974976 Rho 0.7989055E-01 |GRAD(Rho)| 0.5733428E-16 GRAD(Rho)x 0.5033409E-16 GRAD(Rho)y 0.1755010E-16 GRAD(Rho)z -0.2111145E-16 Laplacian 0.3135481E+00 (-1/4)Del**2(Rho)) -0.7838703E-01 Diamond 0.2915035E+00 Metallicity 0.3256877E+01 Ellipticity 0.5160330E-01 Gb(Abramov) 0.9480750E-01 Vb(Abramov) -0.1112280E+00 Hb(Abramov) -0.1642047E-01 Ex_ueg -0.2541240E-01 Ec_ueg -0.4123968E-02 Delta_ex -0.2888964E-01 Delta_ec 0.8934671E-02 Delta_et -0.1056453E+00 Pxc 0.6162122E+01 Qxc -0.3233431E+01 3,-1 62 3 -1 3.301664 1.736486 -0.764480 Rho 0.2320056E+00 |GRAD(Rho)| 0.5437342E-15 GRAD(Rho)x -0.9486769E-16 GRAD(Rho)y 0.4928783E-15 GRAD(Rho)z 0.2090884E-15 Laplacian 0.8198798E+00 (-1/4)Del**2(Rho)) -0.2049700E+00 Diamond 0.2819757E+01 Metallicity 0.7362528E+01 Ellipticity 0.2106057E-01 Gb(Abramov) 0.3881628E+00 Vb(Abramov) -0.5713556E+00 Hb(Abramov) -0.1831928E+00 Ex_ueg -0.1052890E+00 Ec_ueg -0.1388823E-01 Delta_ex -0.9838724E-01 Delta_ec 0.1865036E-01 Delta_et -0.2595132E+00 Pxc 0.7581165E+01 Qxc -0.5275353E+01 3,-1 63 3 -1 -1.540485 -3.215644 -0.902034 Rho 0.2313027E+00 |GRAD(Rho)| 0.9018439E-14 GRAD(Rho)x 0.1608997E-14 GRAD(Rho)y 0.8572244E-14 GRAD(Rho)z 0.2293467E-14 Laplacian 0.8428108E+00 (-1/4)Del**2(Rho)) -0.2107027E+00 Diamond 0.2850234E+01 Metallicity 0.7126083E+01 Ellipticity 0.1881655E-01 Gb(Abramov) 0.3907159E+00 Vb(Abramov) -0.5707292E+00 Hb(Abramov) -0.1800132E+00 Ex_ueg -0.1048639E+00 Ec_ueg -0.1383996E-01 Delta_ex -0.1008479E+00 Delta_ec 0.1881117E-01 Delta_et -0.2601496E+00 Pxc 0.7576890E+01 Qxc -0.5361068E+01 3,-1 64 3 -1 -1.409250 -2.382970 0.343566 Rho 0.1392127E+00 |GRAD(Rho)| 0.3975076E-15 GRAD(Rho)x -0.3732874E-17 GRAD(Rho)y 0.4488512E-16 GRAD(Rho)z -0.3949477E-15 Laplacian 0.5710253E+00 (-1/4)Del**2(Rho)) -0.1427563E+00 Diamond 0.1054594E+01 Metallicity 0.4512558E+01 Ellipticity 0.1743257E-01 Gb(Abramov) 0.2025369E+00 Vb(Abramov) -0.2623175E+00 Hb(Abramov) -0.5978060E-01 Ex_ueg -0.5328730E-01 Ec_ueg -0.7756592E-02 Delta_ex -0.6017646E-01 Delta_ec 0.1469033E-01 Delta_et -0.1933101E+00 Pxc 0.6869938E+01 Qxc -0.4096330E+01 3,-1 65 3 -1 -1.142103 0.418508 0.327947 Rho 0.2147852E+00 |GRAD(Rho)| 0.3402320E-13 GRAD(Rho)x 0.3222890E-13 GRAD(Rho)y 0.8012784E-14 GRAD(Rho)z 0.7394037E-14 Laplacian 0.8724438E+00 (-1/4)Del**2(Rho)) -0.2181109E+00 Diamond 0.3169729E+01 Metallicity 0.6084381E+01 Ellipticity 0.2866519E-01 Gb(Abramov) 0.3665856E+00 Vb(Abramov) -0.5150603E+00 Hb(Abramov) -0.1484747E+00 Ex_ueg -0.9500014E-01 Ec_ueg -0.1271353E-01 Delta_ex -0.1053160E+00 Delta_ec 0.2507941E-01 Delta_et -0.3653439E+00 Pxc 0.7472365E+01 Qxc -0.4199300E+01 3,-1 66 3 -1 2.978308 3.014073 -0.042742 Rho 0.2299204E+00 |GRAD(Rho)| 0.4580505E-15 GRAD(Rho)x 0.1681869E-15 GRAD(Rho)y -0.3697129E-15 GRAD(Rho)z 0.2117447E-15 Laplacian 0.8228970E+00 (-1/4)Del**2(Rho)) -0.2057242E+00 Diamond 0.2786534E+01 Metallicity 0.7225982E+01 Ellipticity 0.3087590E-01 Gb(Abramov) 0.3849094E+00 Vb(Abramov) -0.5640946E+00 Hb(Abramov) -0.1791852E+00 Ex_ueg -0.1040292E+00 Ec_ueg -0.1374512E-01 Delta_ex -0.9844505E-01 Delta_ec 0.1863670E-01 Delta_et -0.2586634E+00 Pxc 0.7568441E+01 Qxc -0.5282322E+01 3,-1 67 3 -1 -0.488707 -2.187158 -0.891673 Rho 0.2353631E+00 |GRAD(Rho)| 0.1142258E-15 GRAD(Rho)x 0.8044780E-16 GRAD(Rho)y 0.6617699E-16 GRAD(Rho)z -0.4686464E-16 Laplacian 0.8253039E+00 (-1/4)Del**2(Rho)) -0.2063260E+00 Diamond 0.2893200E+01 Metallicity 0.7491404E+01 Ellipticity 0.3914103E-02 Gb(Abramov) 0.3951626E+00 Vb(Abramov) -0.5839991E+00 Hb(Abramov) -0.1888366E+00 Ex_ueg -0.1073255E+00 Ec_ueg -0.1411917E-01 Delta_ex -0.9943710E-01 Delta_ec 0.1874732E-01 Delta_et -0.2612651E+00 Pxc 0.7601404E+01 Qxc -0.5304071E+01 3,-1 68 3 -1 -0.766080 -1.898223 3.481174 Rho 0.2303697E+00 |GRAD(Rho)| 0.1333583E-12 GRAD(Rho)x 0.5703207E-13 GRAD(Rho)y -0.7404477E-13 GRAD(Rho)z -0.9512709E-13 Laplacian 0.8073920E+00 (-1/4)Del**2(Rho)) -0.2018480E+00 Diamond 0.2754078E+01 Metallicity 0.7388753E+01 Ellipticity 0.3544212E-02 Gb(Abramov) 0.3831328E+00 Vb(Abramov) -0.5644176E+00 Hb(Abramov) -0.1812848E+00 Ex_ueg -0.1043003E+00 Ec_ueg -0.1377594E-01 Delta_ex -0.9671564E-01 Delta_ec 0.1841192E-01 Delta_et -0.2561344E+00 Pxc 0.7571193E+01 Qxc -0.5252882E+01 3,-1 69 3 -1 -2.169366 1.126528 -2.211322 Rho 0.1467356E+00 |GRAD(Rho)| 0.4669045E-15 GRAD(Rho)x -0.3369700E-15 GRAD(Rho)y -0.3127246E-15 GRAD(Rho)z -0.8157436E-16 Laplacian 0.5940417E+00 (-1/4)Del**2(Rho)) -0.1485104E+00 Diamond 0.1161120E+01 Metallicity 0.4735385E+01 Ellipticity 0.2175330E-01 Gb(Abramov) 0.2162160E+00 Vb(Abramov) -0.2839215E+00 Hb(Abramov) -0.6770554E-01 Ex_ueg -0.5716089E-01 Ec_ueg -0.8234873E-02 Delta_ex -0.6333488E-01 Delta_ec 0.1494746E-01 Delta_et -0.1979013E+00 Pxc 0.6941320E+01 Qxc -0.4237167E+01 3,-1 70 3 -1 -1.966720 2.297621 1.676349 Rho 0.3316573E+00 |GRAD(Rho)| 0.7952094E-15 GRAD(Rho)x -0.6336535E-15 GRAD(Rho)y -0.4802865E-15 GRAD(Rho)z -0.1288980E-16 Laplacian -0.1750794E+01 (-1/4)Del**2(Rho)) 0.4376986E+00 Diamond 0.6256394E+01 Metallicity -0.6254520E+01 Ellipticity 0.1583074E-02 Gb(Abramov) 0.1644667E+00 Vb(Abramov) -0.7666319E+00 Hb(Abramov) -0.6021652E+00 Ex_ueg -0.1695526E+00 Ec_ueg -0.2100607E-01 Delta_ex 0.1772653E+00 Delta_ec 0.6027882E-01 Delta_et -0.1455055E+01 Pxc 0.8071600E+01 Qxc 0.2940756E+01 3,-1 71 3 -1 -0.081295 0.335931 1.248292 Rho 0.1831864E+00 |GRAD(Rho)| 0.5215753E-15 GRAD(Rho)x -0.3599166E-15 GRAD(Rho)y 0.3469724E-15 GRAD(Rho)z -0.1486975E-15 Laplacian 0.7624337E+00 (-1/4)Del**2(Rho)) -0.1906084E+00 Diamond 0.2284679E+01 Metallicity 0.5340311E+01 Ellipticity 0.4330608E-01 Gb(Abramov) 0.2967237E+00 Vb(Abramov) -0.4028389E+00 Hb(Abramov) -0.1061152E+00 Ex_ueg -0.7683801E-01 Ec_ueg -0.1060080E-01 Delta_ex -0.8850207E-01 Delta_ec 0.2274434E-01 Delta_et -0.3235228E+00 Pxc 0.7248325E+01 Qxc -0.3891169E+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 37 39 68 55 49 54 52 60 42 51 36 58 62 41 43 44 66 59 67 47 63 64 31 32 45 69 61 56 57 53 71 65 50 35 70 1 1 1 1 1 2 3 3 3 3 3 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 11 11 11 11 13 14 15 16 16 2 13 24 26 28 11 4 15 21 22 23 9 7 15 20 21 27 10 12 14 18 26 10 14 19 23 13 20 25 29 17 17 17 17 30 1.880172 2.566634 1.733697 1.923742 1.734586 2.020220 1.729210 2.377029 1.904555 1.733703 1.957883 1.732252 1.730766 2.180876 1.939887 1.990756 1.733918 1.942245 1.725177 2.435515 1.730772 1.916117 1.921590 2.532303 1.730387 1.896856 2.150478 1.932272 1.731294 1.732228 1.726681 1.670226 1.751635 1.791186 0.980915 1.880661 2.567313 1.733755 1.924115 1.734635 2.021273 1.729276 2.377565 1.905116 1.733727 1.958265 1.732288 1.730809 2.181308 1.940495 1.991713 1.733943 1.943038 1.725248 2.435960 1.730790 1.916404 1.922229 2.532931 1.730459 1.897235 2.150776 1.932922 1.731340 1.732252 1.727054 1.670274 1.751738 1.792511 0.981089 23 29 21 23 21 25 21 27 23 21 23 21 21 25 23 23 21 23 21 27 21 23 23 29 21 23 27 23 21 21 21 21 21 21 18 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 Mo O Mo O O Mo O Mo Mo O Mo O O O O O V O O O O O O O O O O O O H 2.2573 -0.9410 2.2788 -0.7030 -0.7023 2.2321 -0.6982 2.2737 2.2450 -0.9596 2.2311 -0.6872 -1.0268 -0.9352 -1.0639 -0.7153 2.0975 -0.6914 -0.7086 -0.9520 -0.9279 -0.7044 -0.9832 -0.7238 -0.7042 -0.9735 -0.7074 -0.7157 -0.6946 0.3037 1.9481 1.9465 1.9640 1.9836 1.9795 1.9776 1.9801 1.9676 1.9519 1.9455 1.9813 1.9895 1.9611 1.9799 1.9558 1.8965 1.8878 1.9813 1.9816 1.9358 1.9471 1.9797 1.9422 1.9800 1.9797 1.9407 1.9803 1.9782 1.9809 0.5990 6.1233 4.9648 6.1029 4.6847 4.6892 6.1123 4.6840 6.1058 6.1278 4.9849 6.1163 4.6619 5.0390 4.9265 5.0824 4.7908 6.0522 4.6764 4.6932 4.9897 4.9506 4.6915 5.0130 4.7105 4.6906 5.0057 4.6939 4.7045 4.6799 0.0973 3.6713 0.0296 3.6544 0.0347 0.0335 3.6780 0.0341 3.6530 3.6752 0.0292 3.6713 0.0358 0.0267 0.0288 0.0256 0.0281 2.9625 0.0337 0.0338 0.0265 0.0302 0.0332 0.0280 0.0333 0.0339 0.0271 0.0332 0.0331 0.0337 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 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 26 27 28 29 30 Mo O Mo O O Mo O Mo Mo O Mo O O O O O V O O O O O O O O O O O O H 3.099772 -1.191533 3.102461 -0.984069 -0.983329 3.106637 -0.978344 3.109329 3.099451 -1.207159 3.112560 -0.973699 -1.095255 -0.997463 -1.121686 -0.564305 2.071412 -0.966013 -0.979428 -1.227842 -1.182937 -0.978897 -1.239012 -0.998565 -0.978078 -1.231995 -0.981551 -0.992321 -0.973143 0.125002 2.322304 -0.960897 2.321390 -0.746575 -0.748364 2.326478 -0.735904 2.333854 2.321289 -0.956252 2.332388 -0.736472 -0.875340 -0.814374 -0.893226 -0.729970 1.566953 -0.722701 -0.729725 -0.951335 -0.947551 -0.741204 -0.968664 -0.758254 -0.733922 -0.961952 -0.742681 -0.756419 -0.732641 0.419764 2.395252 -1.025065 2.371204 -0.753454 -0.735757 2.490255 -0.765035 2.383377 2.425449 -1.042111 2.476505 -0.764835 -0.885909 -0.814488 -0.983636 -0.770402 1.652601 -0.690725 -0.739477 -1.041592 -0.995777 -0.721228 -1.078399 -0.771219 -0.767477 -1.044578 -0.756959 -0.749752 -0.747965 0.451197 -8.28391914 2.16441789 2.21197857 8.84312559 3.07467315 -23.67236331 -29.28816048 15.28173331 38.79294173 -18.35640646 -174.0992 237.1794 -123.0882 -182.7051 -5.8485 -248.5617 Mar10-2024 06:49:31 Nodes: 1 Procs: 1 Mar10-2024 06:49:31 Nodes: 1 Procs: 1 0 Mar10-2024 06:49:32 Nodes: 1 Procs: 1 Mar10-2024 06:49:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar10-2024 06:49:33 Nodes: 1 Procs: 1 Mar10-2024 06:49:33 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar10-2024 06:49:34 Nodes: 1 Procs: 1 Mar10-2024 06:49:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar10-2024 06:49:36 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -9.03327039 -9.12982092 -9.13088014 -9.13151054 -9.13173089 -9.13184993 -9.13193842 -9.13207409 -9.13213226 -9.13225450 -9.13238228 -9.13251578 -9.13273281 -9.13300142 -9.13323157 -9.13344582 -9.13355890 -9.13376324 -9.13387263 -9.13392588 -9.13390358 -9.13379038 -9.13365173 -9.13368351 -9.13353992 -9.13352762 -9.13362122 -9.13350757 -9.13353635 -9.13344552 -9.13346577 -9.13353664 -9.13360966 -9.13374034 -9.13377988 -9.13377456 -9.13381474 -9.13391933 -9.13405276 -9.13427832 -9.13432415 -9.13434604 -9.13443376 -9.13459796 -9.13461073 -9.13462814 -9.13472064 -9.13470289 -9.13463309 -9.13448407 -9.13434979 -9.13435628 -9.13436340 -9.13434135 -9.13428844 -9.13431053 -9.13436978 -9.13437366 -9.13446402 -9.13447623 GEOMETRY CONVERGED