ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 00:32:31 Vanadium (TZP, 2p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.64 0.04 0.71 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 Sep08-2020 00:32:31 Nodes: 1 Procs: 1 Sep08-2020 00:32:31 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 00:32:32 Vanadium (TZP, 2p frozen) kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.04 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 Sep08-2020 00:32:31 Nodes: 1 Procs: 1 Sep08-2020 00:32:31 Nodes: 1 Procs: 1 0 Sep08-2020 00:32:32 Nodes: 1 Procs: 1 Sep08-2020 00:32:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 00:32:33 Vanadium (TZP, 2p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 494.6984999999999 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;17;18;19;20;1;2;3;15;16/rA:20nVVVO1O1O1O1OO1OO1OOO1VVO1O1O1O/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;;s13;s10s14;s15;s15;s16;s15s16;/rC:3.2909,2.3012,11.9975;4.2351,5.2323,10.5676;3.5589,7.6881,12.7571;4.2805,5.6401,8.9517;5.7765,5.201,11.1732;2.7691,.9,11.2604;4.746,2.0269,12.74;3.2123,6.4536,11.4558;4.7779,8.7163,12.2816;4.0672,6.8717,14.3069;2.1663,8.5601,12.9969;3.4445,3.5912,10.7116;2.0343,2.8373,13.2056;1.857,6.7585,16.125;2.0172,3.0347,15.0217;3.3441,6.1064,15.7964;2.4113,1.5996,15.7666;.4785,3.4784,15.4619;4.3705,6.388,17.0806;3.2152,4.3031,15.5511;/R:/0/N:4,5,6,7,9,11,17,18,14,19,12,8,13,10,20,2,1,3,15,16/E:(1,2,3,4,5,6,7,8,9,10)(11,12,13,14,15)(16,17,18,19,20)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -6.218 -5.961 -5.951 -5.797 -5.753 -5.488 -5.481 -5.474 -5.456 -5.451 -2.346 -2.236 -1.938 -1.730 -1.689 -1.576 -1.540 -1.521 -1.341 -1.004 A A A A A A A A A A A A A A A A A A A A 0.00000000031767 0.00013501568215 0.00007317042301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 23 23 23 23 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3.290899 2.301205 11.997506 4.235127 5.232318 10.567597 3.558859 7.688075 12.757093 2.017164 3.034668 15.021741 3.344075 6.106444 15.796413 4.280515 5.640098 8.951687 5.776482 5.200984 11.173233 2.769132 0.899976 11.260369 4.745994 2.026947 12.739950 3.212346 6.453576 11.455849 4.777933 8.716346 12.281611 4.067232 6.871663 14.306902 2.166290 8.560072 12.996947 3.444502 3.591175 10.711619 2.034324 2.837278 13.205634 1.856965 6.758517 16.125004 2.411325 1.599574 15.766587 0.478544 3.478364 15.461949 4.370522 6.387993 17.080600 3.215168 4.303143 15.551093 1 3 -3 3.290899 2.301205 11.997506 Rho 0.1070703E+05 3,-3 2 3 -3 4.235127 5.232318 10.567597 Rho 0.1070704E+05 3,-3 3 3 -3 3.558859 7.688075 12.757093 Rho 0.1070703E+05 3,-3 4 3 -3 2.017164 3.034668 15.021741 Rho 0.1070702E+05 3,-3 5 3 -3 3.344075 6.106444 15.796413 Rho 0.1070703E+05 3,-3 6 3 -3 4.280515 5.640098 8.951687 Rho 0.3192633E+03 3,-3 7 3 -3 5.776482 5.200984 11.173233 Rho 0.3193036E+03 3,-3 8 3 -3 2.769132 0.899976 11.260369 Rho 0.3192635E+03 3,-3 9 3 -3 4.745994 2.026947 12.739950 Rho 0.3193038E+03 3,-3 10 3 -3 3.212346 6.453576 11.455849 Rho 0.3189403E+03 3,-3 11 3 -3 4.777933 8.716346 12.281611 Rho 0.3192714E+03 3,-3 12 3 -3 4.067232 6.871663 14.306902 Rho 0.3189248E+03 3,-3 13 3 -3 2.166290 8.560072 12.996947 Rho 0.3192876E+03 3,-3 14 3 -3 3.444502 3.591175 10.711619 Rho 0.3189260E+03 3,-3 15 3 -3 2.034324 2.837278 13.205634 Rho 0.3189391E+03 3,-3 16 3 -3 1.856965 6.758517 16.125004 Rho 0.3193037E+03 3,-3 17 3 -3 2.411325 1.599574 15.766587 Rho 0.3192711E+03 3,-3 18 3 -3 0.478544 3.478364 15.461949 Rho 0.3192872E+03 3,-3 19 3 -3 4.370522 6.387993 17.080600 Rho 0.3192600E+03 3,-3 20 3 -3 3.215168 4.303143 15.551093 Rho 0.3189247E+03 3,-3 21 3 -1 3.378502 2.960164 11.354678 Rho 0.1363730E+00 |GRAD(Rho)| 0.4813057E-15 GRAD(Rho)x 0.9374930E-16 GRAD(Rho)y 0.4720720E-15 GRAD(Rho)z 0.3782108E-17 Laplacian 0.6097376E+00 (-1/4)Del**2(Rho)) -0.1524344E+00 Diamond 0.1263695E+01 Metallicity 0.4083357E+01 Ellipticity 0.8162441E-02 Gb(Abramov) 0.2053636E+00 Vb(Abramov) -0.2582928E+00 Hb(Abramov) -0.5292922E-01 Ex_ueg -0.5184292E-01 Ec_ueg -0.7576980E-02 Delta_ex -0.6580254E-01 Delta_ec 0.1909981E-01 Delta_et -0.2572594E+00 Pxc 0.6842162E+01 Qxc -0.3445193E+01 3,-1 22 3 -1 3.023233 1.576729 11.617628 Rho 0.2181465E+00 |GRAD(Rho)| 0.1120253E-13 GRAD(Rho)x -0.2367797E-14 GRAD(Rho)y -0.1016285E-13 GRAD(Rho)z 0.4075148E-14 Laplacian 0.8753554E+00 (-1/4)Del**2(Rho)) -0.2188388E+00 Diamond 0.3191125E+01 Metallicity 0.6223136E+01 Ellipticity 0.1277427E-01 Gb(Abramov) 0.3728699E+00 Vb(Abramov) -0.5269009E+00 Hb(Abramov) -0.1540310E+00 Ex_ueg -0.9698758E-01 Ec_ueg -0.1294154E-01 Delta_ex -0.1057771E+00 Delta_ec 0.2453465E-01 Delta_et -0.3565174E+00 Pxc 0.7494283E+01 Qxc -0.4311336E+01 3,-1 23 3 -1 3.265165 5.195034 15.670355 Rho 0.1371453E+00 |GRAD(Rho)| 0.1528512E-14 GRAD(Rho)x 0.3063528E-15 GRAD(Rho)y 0.1436679E-14 GRAD(Rho)z 0.4224361E-15 Laplacian 0.6181333E+00 (-1/4)Del**2(Rho)) -0.1545333E+00 Diamond 0.1291617E+01 Metallicity 0.4065985E+01 Ellipticity 0.2468042E-02 Gb(Abramov) 0.2077439E+00 Vb(Abramov) -0.2609545E+00 Hb(Abramov) -0.5321058E-01 Ex_ueg -0.5223475E-01 Ec_ueg -0.7625775E-02 Delta_ex -0.6681641E-01 Delta_ec 0.1937450E-01 Delta_et -0.2613015E+00 Pxc 0.6849762E+01 Qxc -0.3448678E+01 3,-1 24 3 -1 3.729703 5.857628 11.022031 Rho 0.1381792E+00 |GRAD(Rho)| 0.4375911E-15 GRAD(Rho)x 0.3106962E-15 GRAD(Rho)y -0.1251484E-15 GRAD(Rho)z -0.2815878E-15 Laplacian 0.6129884E+00 (-1/4)Del**2(Rho)) -0.1532471E+00 Diamond 0.1296294E+01 Metallicity 0.4151756E+01 Ellipticity 0.4800502E-02 Gb(Abramov) 0.2082055E+00 Vb(Abramov) -0.2631639E+00 Hb(Abramov) -0.5495840E-01 Ex_ueg -0.5276045E-01 Ec_ueg -0.7691159E-02 Delta_ex -0.6641853E-01 Delta_ec 0.1925681E-01 Delta_et -0.2602145E+00 Pxc 0.6859882E+01 Qxc -0.3449093E+01 3,-1 25 3 -1 2.037328 2.932304 14.103239 Rho 0.1370557E+00 |GRAD(Rho)| 0.2773994E-15 GRAD(Rho)x -0.2583366E-16 GRAD(Rho)y -0.7754016E-16 GRAD(Rho)z 0.2650859E-15 Laplacian 0.6097721E+00 (-1/4)Del**2(Rho)) -0.1524430E+00 Diamond 0.1275863E+01 Metallicity 0.4117254E+01 Ellipticity 0.1927422E-01 Gb(Abramov) 0.2062365E+00 Vb(Abramov) -0.2600299E+00 Hb(Abramov) -0.5379344E-01 Ex_ueg -0.5218929E-01 Ec_ueg -0.7620117E-02 Delta_ex -0.6593313E-01 Delta_ec 0.1916970E-01 Delta_et -0.2585981E+00 Pxc 0.6848883E+01 Qxc -0.3439445E+01 3,-1 26 3 -1 4.260666 5.443050 9.733411 Rho 0.2180706E+00 |GRAD(Rho)| 0.2371486E-14 GRAD(Rho)x 0.5411641E-17 GRAD(Rho)y 0.3810649E-15 GRAD(Rho)z -0.2340664E-14 Laplacian 0.8749553E+00 (-1/4)Del**2(Rho)) -0.2187388E+00 Diamond 0.3188218E+01 Metallicity 0.6222371E+01 Ellipticity 0.1274851E-01 Gb(Abramov) 0.3726716E+00 Vb(Abramov) -0.5266044E+00 Hb(Abramov) -0.1539328E+00 Ex_ueg -0.9694259E-01 Ec_ueg -0.1293639E-01 Delta_ex -0.1057189E+00 Delta_ec 0.2452438E-01 Delta_et -0.3563485E+00 Pxc 0.7493792E+01 Qxc -0.4310768E+01 3,-1 27 3 -1 4.043208 2.157531 12.380872 Rho 0.2239508E+00 |GRAD(Rho)| 0.8475816E-14 GRAD(Rho)x -0.8365501E-14 GRAD(Rho)y 0.7431604E-15 GRAD(Rho)z 0.1142613E-14 Laplacian 0.9081217E+00 (-1/4)Del**2(Rho)) -0.2270304E+00 Diamond 0.3424583E+01 Metallicity 0.6266958E+01 Ellipticity 0.8683452E-02 Gb(Abramov) 0.3884853E+00 Vb(Abramov) -0.5499402E+00 Hb(Abramov) -0.1614549E+00 Ex_ueg -0.1004435E+00 Ec_ueg -0.1333674E-01 Delta_ex -0.1105022E+00 Delta_ec 0.2536341E-01 Delta_et -0.3700503E+00 Pxc 0.7531340E+01 Qxc -0.4356758E+01 3,-1 28 3 -1 5.032819 5.216689 10.879032 Rho 0.2239873E+00 |GRAD(Rho)| 0.5024868E-11 GRAD(Rho)x 0.4675203E-11 GRAD(Rho)y -0.9603826E-13 GRAD(Rho)z 0.1839173E-11 Laplacian 0.9080979E+00 (-1/4)Del**2(Rho)) -0.2270245E+00 Diamond 0.3425389E+01 Metallicity 0.6268826E+01 Ellipticity 0.8574776E-02 Gb(Abramov) 0.3885458E+00 Vb(Abramov) -0.5500671E+00 Hb(Abramov) -0.1615213E+00 Ex_ueg -0.1004654E+00 Ec_ueg -0.1333923E-01 Delta_ex -0.1105051E+00 Delta_ec 0.2536402E-01 Delta_et -0.3700744E+00 Pxc 0.7531570E+01 Qxc -0.4356768E+01 3,-1 29 3 -1 1.222013 3.262211 15.250527 Rho 0.2215977E+00 |GRAD(Rho)| 0.6880141E-15 GRAD(Rho)x -0.6053202E-15 GRAD(Rho)y 0.2152198E-15 GRAD(Rho)z -0.2462340E-15 Laplacian 0.8930355E+00 (-1/4)Del**2(Rho)) -0.2232589E+00 Diamond 0.3321388E+01 Metallicity 0.6261619E+01 Ellipticity 0.1056463E-01 Gb(Abramov) 0.3818329E+00 Vb(Abramov) -0.5404070E+00 Hb(Abramov) -0.1585740E+00 Ex_ueg -0.9903883E-01 Ec_ueg -0.1317630E-01 Delta_ex -0.1083584E+00 Delta_ec 0.2496971E-01 Delta_et -0.3636928E+00 Pxc 0.7516436E+01 Qxc -0.4339593E+01 3,-1 30 3 -1 2.840336 8.140512 12.880600 Rho 0.2217475E+00 |GRAD(Rho)| 0.8611584E-15 GRAD(Rho)x 0.8166744E-15 GRAD(Rho)y 0.3507902E-16 GRAD(Rho)z -0.2709356E-15 Laplacian 0.8934749E+00 (-1/4)Del**2(Rho)) -0.2233687E+00 Diamond 0.3326288E+01 Metallicity 0.6265591E+01 Ellipticity 0.1050912E-01 Gb(Abramov) 0.3821686E+00 Vb(Abramov) -0.5409686E+00 Hb(Abramov) -0.1587999E+00 Ex_ueg -0.9912808E-01 Ec_ueg -0.1318650E-01 Delta_ex -0.1084333E+00 Delta_ec 0.2498363E-01 Delta_et -0.3639459E+00 Pxc 0.7517389E+01 Qxc -0.4340173E+01 3,-1 31 3 -1 3.872415 6.252825 16.460414 Rho 0.2176686E+00 |GRAD(Rho)| 0.1834641E-13 GRAD(Rho)x -0.1101616E-13 GRAD(Rho)y -0.3643340E-14 GRAD(Rho)z -0.1421131E-13 Laplacian 0.8717633E+00 (-1/4)Del**2(Rho)) -0.2179408E+00 Diamond 0.3167551E+01 Metallicity 0.6225978E+01 Ellipticity 0.1274532E-01 Gb(Abramov) 0.3714430E+00 Vb(Abramov) -0.5249452E+00 Hb(Abramov) -0.1535022E+00 Ex_ueg -0.9670438E-01 Ec_ueg -0.1290909E-01 Delta_ex -0.1052728E+00 Delta_ec 0.2442481E-01 Delta_et -0.3547494E+00 Pxc 0.7491188E+01 Qxc -0.4310077E+01 3,-1 32 3 -1 3.697531 6.498483 15.038892 Rho 0.1373114E+00 |GRAD(Rho)| 0.1780361E-12 GRAD(Rho)x -0.7758981E-13 GRAD(Rho)y -0.4393760E-13 GRAD(Rho)z 0.1540979E-12 Laplacian 0.6187826E+00 (-1/4)Del**2(Rho)) -0.1546956E+00 Diamond 0.1294857E+01 Metallicity 0.4069920E+01 Ellipticity 0.2213140E-02 Gb(Abramov) 0.2080636E+00 Vb(Abramov) -0.2614315E+00 Hb(Abramov) -0.5336793E-01 Ex_ueg -0.5231911E-01 Ec_ueg -0.7636274E-02 Delta_ex -0.6690543E-01 Delta_ec 0.1938966E-01 Delta_et -0.2615665E+00 Pxc 0.6851392E+01 Qxc -0.3450573E+01 3,-1 33 3 -1 4.187313 8.220704 12.511442 Rho 0.2197058E+00 |GRAD(Rho)| 0.1139514E-13 GRAD(Rho)x 0.1744684E-14 GRAD(Rho)y 0.7144375E-14 GRAD(Rho)z -0.8704202E-14 Laplacian 0.8826528E+00 (-1/4)Del**2(Rho)) -0.2206632E+00 Diamond 0.3246761E+01 Metallicity 0.6245383E+01 Ellipticity 0.1075420E-01 Gb(Abramov) 0.3767965E+00 Vb(Abramov) -0.5329298E+00 Hb(Abramov) -0.1561333E+00 Ex_ueg -0.9791301E-01 Ec_ueg -0.1304753E-01 Delta_ex -0.1068562E+00 Delta_ec 0.2470869E-01 Delta_et -0.3594196E+00 Pxc 0.7504335E+01 Qxc -0.4324641E+01 3,-1 34 3 -1 2.218973 2.293241 15.407223 Rho 0.2196901E+00 |GRAD(Rho)| 0.2055428E-14 GRAD(Rho)x -0.5073012E-15 GRAD(Rho)y 0.1909388E-14 GRAD(Rho)z -0.5671589E-15 Laplacian 0.8826820E+00 (-1/4)Del**2(Rho)) -0.2206705E+00 Diamond 0.3246780E+01 Metallicity 0.6244431E+01 Ellipticity 0.1074110E-01 Gb(Abramov) 0.3767740E+00 Vb(Abramov) -0.5328774E+00 Hb(Abramov) -0.1561035E+00 Ex_ueg -0.9790366E-01 Ec_ueg -0.1304646E-01 Delta_ex -0.1068590E+00 Delta_ec 0.2471200E-01 Delta_et -0.3594711E+00 Pxc 0.7504234E+01 Qxc -0.4324173E+01 3,-1 35 3 -1 3.842162 4.399808 10.652383 Rho 0.1365628E+00 |GRAD(Rho)| 0.2728482E-13 GRAD(Rho)x -0.2646217E-13 GRAD(Rho)y -0.2699179E-14 GRAD(Rho)z -0.6076923E-14 Laplacian 0.6106589E+00 (-1/4)Del**2(Rho)) -0.1526647E+00 Diamond 0.1267820E+01 Metallicity 0.4086662E+01 Ellipticity 0.8471829E-02 Gb(Abramov) 0.2057580E+00 Vb(Abramov) -0.2588513E+00 Hb(Abramov) -0.5309328E-01 Ex_ueg -0.5193919E-01 Ec_ueg -0.7588973E-02 Delta_ex -0.6592438E-01 Delta_ec 0.1912472E-01 Delta_et -0.2576668E+00 Pxc 0.6844034E+01 Qxc -0.3447077E+01 3,-1 36 3 -1 2.614024 3.686023 15.289287 Rho 0.1376772E+00 |GRAD(Rho)| 0.3170404E-13 GRAD(Rho)x -0.3151406E-13 GRAD(Rho)y -0.1237172E-14 GRAD(Rho)z 0.3237210E-14 Laplacian 0.6196112E+00 (-1/4)Del**2(Rho)) -0.1549028E+00 Diamond 0.1303568E+01 Metallicity 0.4082539E+01 Ellipticity 0.3867820E-02 Gb(Abramov) 0.2086680E+00 Vb(Abramov) -0.2624332E+00 Hb(Abramov) -0.5376520E-01 Ex_ueg -0.5250503E-01 Ec_ueg -0.7659403E-02 Delta_ex -0.6706803E-01 Delta_ec 0.1946044E-01 Delta_et -0.2627493E+00 Pxc 0.6854976E+01 Qxc -0.3446378E+01 3,-1 37 3 -1 2.662808 2.566682 12.620331 Rho 0.1381582E+00 |GRAD(Rho)| 0.3080361E-13 GRAD(Rho)x -0.2966376E-13 GRAD(Rho)y 0.6477184E-14 GRAD(Rho)z -0.5193222E-14 Laplacian 0.6136856E+00 (-1/4)Del**2(Rho)) -0.1534214E+00 Diamond 0.1297036E+01 Metallicity 0.4145992E+01 Ellipticity 0.4256065E-02 Gb(Abramov) 0.2082949E+00 Vb(Abramov) -0.2631684E+00 Hb(Abramov) -0.5487351E-01 Ex_ueg -0.5274978E-01 Ec_ueg -0.7689834E-02 Delta_ex -0.6648621E-01 Delta_ec 0.1926951E-01 Delta_et -0.2603621E+00 Pxc 0.6859678E+01 Qxc -0.3450331E+01 3,-1 38 3 -1 3.394554 7.059447 12.099576 Rho 0.1371076E+00 |GRAD(Rho)| 0.1151314E-14 GRAD(Rho)x -0.2458847E-15 GRAD(Rho)y -0.7983683E-15 GRAD(Rho)z -0.7922579E-15 Laplacian 0.6096634E+00 (-1/4)Del**2(Rho)) -0.1524159E+00 Diamond 0.1276154E+01 Metallicity 0.4120584E+01 Ellipticity 0.1911894E-01 Gb(Abramov) 0.2062843E+00 Vb(Abramov) -0.2601528E+00 Hb(Abramov) -0.5386845E-01 Ex_ueg -0.5221561E-01 Ec_ueg -0.7623393E-02 Delta_ex -0.6592649E-01 Delta_ec 0.1916345E-01 Delta_et -0.2585305E+00 Pxc 0.6849392E+01 Qxc -0.3440221E+01 3,-1 39 3 -1 3.803502 7.274696 13.545658 Rho 0.1374595E+00 |GRAD(Rho)| 0.3335468E-15 GRAD(Rho)x 0.9839098E-16 GRAD(Rho)y -0.3152420E-15 GRAD(Rho)z 0.4685236E-16 Laplacian 0.6182595E+00 (-1/4)Del**2(Rho)) -0.1545649E+00 Diamond 0.1298113E+01 Metallicity 0.4080689E+01 Ellipticity 0.3555811E-02 Gb(Abramov) 0.2081651E+00 Vb(Abramov) -0.2617653E+00 Hb(Abramov) -0.5360023E-01 Ex_ueg -0.5239437E-01 Ec_ueg -0.7645638E-02 Delta_ex -0.6689556E-01 Delta_ec 0.1942204E-01 Delta_et -0.2621468E+00 Pxc 0.6852844E+01 Qxc -0.3444312E+01 3,-1 40 3 -1 2.575801 6.444302 15.968241 Rho 0.2237818E+00 |GRAD(Rho)| 0.7814297E-15 GRAD(Rho)x 0.1098644E-15 GRAD(Rho)y -0.2800261E-15 GRAD(Rho)z 0.7212126E-15 Laplacian 0.9076410E+00 (-1/4)Del**2(Rho)) -0.2269102E+00 Diamond 0.3419952E+01 Metallicity 0.6262396E+01 Ellipticity 0.8373645E-02 Gb(Abramov) 0.3881071E+00 Vb(Abramov) -0.5493040E+00 Hb(Abramov) -0.1611969E+00 Ex_ueg -0.1003425E+00 Ec_ueg -0.1332521E-01 Delta_ex -0.1104246E+00 Delta_ec 0.2535790E-01 Delta_et -0.3699448E+00 Pxc 0.7530275E+01 Qxc -0.4354644E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 27 21 37 26 28 24 35 38 33 39 30 32 25 40 34 29 36 31 23 1 1 1 1 2 2 2 2 3 3 3 3 10 13 14 15 15 15 16 16 6 7 12 13 4 5 8 12 8 9 10 11 16 15 16 17 18 20 19 20 1.667050 1.656425 1.827874 1.823713 1.667186 1.656367 1.823882 1.827342 1.826826 1.664201 1.823974 1.660469 1.824050 1.826882 1.656703 1.664227 1.660724 1.823309 1.667933 1.824470 1.667102 1.656476 1.828165 1.824046 1.667237 1.656417 1.824216 1.827633 1.827045 1.664251 1.824243 1.660523 1.824346 1.827101 1.656757 1.664279 1.660780 1.823578 1.667984 1.824765 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 V V V O O O O O O O O O O O V V O O O O 1.7347 1.7350 1.7299 -0.8735 -0.8349 -0.8733 -0.8351 -1.0205 -0.8631 -1.0179 -0.8499 -1.0268 -1.0205 -0.8351 1.7305 1.7275 -0.8633 -0.8503 -0.8759 -1.0176 1.9858 1.9859 1.9870 1.9619 1.9637 1.9619 1.9637 1.9501 1.9616 1.9489 1.9631 1.9487 1.9500 1.9635 1.9869 1.9876 1.9616 1.9631 1.9614 1.9490 6.2103 6.2099 6.2116 4.8889 4.8476 4.8887 4.8478 5.0478 4.8786 5.0473 4.8636 5.0559 5.0480 4.8481 6.2114 6.2123 4.8789 4.8640 4.8918 5.0470 3.0692 3.0692 3.0715 0.0227 0.0236 0.0227 0.0236 0.0226 0.0228 0.0216 0.0233 0.0221 0.0225 0.0235 3.0712 3.0726 0.0228 0.0232 0.0226 0.0216 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 V V V O O O O O O O O O O O V V O O O O 1.999460 1.999443 2.001433 -0.986969 -0.961602 -0.986802 -0.961664 -1.048009 -0.982238 -1.051118 -0.968936 -1.053701 -1.048377 -0.961178 2.001571 2.000708 -0.982296 -0.969135 -0.989563 -1.051027 1.614483 1.614615 1.614661 -0.899209 -0.845444 -0.898958 -0.845600 -0.869528 -0.885752 -0.849176 -0.868637 -0.876168 -0.870125 -0.847403 1.614415 1.607566 -0.885913 -0.868783 -0.906956 -0.848086 1.672895 1.675287 1.684849 -0.895421 -0.859143 -0.894320 -0.855712 -0.904358 -0.902824 -0.896344 -0.883059 -0.941783 -0.907989 -0.868347 1.668197 1.698405 -0.897221 -0.871888 -0.918347 -0.902875 -80.07234438 -117.80737591 -319.96478754 350.23938017 1676.12846573 -459.18575696 -1147.63949512 1208.19345290 -1753.02528684 -2884.32191863 -104.9173 164.6906 -43.0707 -160.4574 -37.1719 -180.9268 Sep08-2020 00:32:31 Nodes: 1 Procs: 1 Sep08-2020 00:32:31 Nodes: 1 Procs: 1 0 Sep08-2020 00:32:32 Nodes: 1 Procs: 1 Sep08-2020 00:32:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep08-2020 00:32:33 Nodes: 1 Procs: 28 *** (NO TITLE) *** -5 -6.37009554 -6.49797785 -6.55740008 -6.59597641 -6.62957711 -6.64320685 -6.64656578 -6.64724446 -6.64789974 -6.64811130 -6.64812798 -6.64812023 -6.64806321 -6.64797900 -6.64799772 -6.64771558 -6.64759376 -6.64781029 -6.64797136 -6.64793639 -6.64789773 -6.64780008 -6.64767953 -6.64800623 -6.64802514 -6.64806494 -6.64814147 -6.64807570 -6.64812004 -6.64815344 -6.64820347 -6.64815850 -6.64817311 -6.64828655 -6.64827503 -6.64833648 -6.64840008 -6.64864309 -6.64863839 -6.64862378 -6.64861771 -6.64862570 -6.64862467 -6.64860647 -6.64863293 -6.64857781 -6.64849961 -6.64854410 -6.64846231 -6.64895923 -6.64897367 -6.64893755 GEOMETRY CONVERGED