ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep14-2020 11:28:14 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.01 0.38 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 Sep14-2020 11:28:14 Nodes: 1 Procs: 1 Sep14-2020 11:28:14 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep14-2020 11:28:15 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.66 0.01 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 Sep14-2020 11:28:14 Nodes: 1 Procs: 1 Sep14-2020 11:28:14 Nodes: 1 Procs: 1 0 Sep14-2020 11:28:15 Nodes: 1 Procs: 1 Sep14-2020 11:28:15 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep14-2020 11:28:16 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) 0.43 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 Sep14-2020 11:28:14 Nodes: 1 Procs: 1 Sep14-2020 11:28:14 Nodes: 1 Procs: 1 0 Sep14-2020 11:28:15 Nodes: 1 Procs: 1 Sep14-2020 11:28:15 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Sep14-2020 11:28:16 Nodes: 1 Procs: 1 Sep14-2020 11:28:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep14-2020 11:28:17 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 478.6991 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174.346241 182.848021 185.382846 193.847259 204.588052 213.708030 216.593884 225.078585 226.301966 248.122752 258.555182 260.330963 271.619839 274.466006 280.471078 287.459886 289.851512 306.194593 316.609729 331.224280 367.753055 391.439806 421.235414 462.361040 464.417253 466.177184 515.718928 530.519467 561.474141 592.607219 609.524451 616.137702 617.572123 629.718733 645.769427 652.371658 691.614335 706.964906 715.261192 760.461963 795.230861 936.230991 944.159236 951.063263 985.847956 3647.569862 195.573471 100.915182 1506.416668 338.276692 438.213186 710.185233 66.773267 334.842704 1046.305472 502.717973 550.635167 77.169113 204.965886 77.083194 7.286577 97.487074 0.984209 2.423458 87.634508 17.941843 506.899217 486.475486 14.946936 216.333346 164.388783 609.242538 102.505954 37.791311 613.164225 1588.294005 596.985184 875.484040 578.433888 1913.311505 877.265483 4899.437908 1436.071863 3867.565523 286.565430 78.398480 881.971697 880.777344 1337.209192 7546.948077 638.817407 3091.048928 8934.242159 1536.893299 3268.662693 2529.465669 5368.166219 3096.365446 626.684743 575.034729 -4.003925 1.738669 41.817319 11.936132 15.676942 26.299755 2.567951 13.192654 45.724520 23.040545 25.586540 3.749568 10.510900 4.129131 0.395592 5.499957 0.055828 0.150723 5.679452 1.170768 34.511289 33.467833 1.050796 15.587583 11.943341 46.759064 8.134885 3.137561 56.521173 155.838211 63.032785 101.462962 67.334888 223.570639 113.402384 651.516851 202.108232 574.490284 43.781738 12.107751 136.527583 139.024332 216.448661 1234.083419 110.743641 547.749268 1601.771095 292.953900 651.540478 593.594506 1270.425701 738.141612 154.859243 525.745741 -81.677 -67.809 -0.048 -0.017 0.038 3.984 -0.00308697 17.740331 1.000000 298.150000 6471.4272 6498.7248 8887.3784 1 NOSYM 298.15 44.392 34.279 68.327 146.998 0.889 0.889 48.213 49.990 2.981 2.981 73.064 79.025 478.6991 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-4.309 -4.249 -3.803 -3.471 -3.435 -3.212 -3.007 -2.927 -2.789 A A A A A A A A A A A A A A A A A A A A 0.00000000030897 0.00013581894686 0.00006966384753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 23 23 23 23 23 1 5.126706 7.242502 10.924873 4.272748 4.880193 12.144938 7.999648 4.548834 8.368823 6.062585 5.514923 6.762292 5.356444 8.295510 7.200839 4.733915 6.974385 4.882611 0.967682 7.318058 8.722566 4.625905 6.331208 8.612111 5.769583 4.553826 9.912431 3.417889 8.461761 9.191924 2.907909 6.830946 6.889288 7.005418 7.067001 9.014972 5.846696 9.645285 9.477834 2.735138 5.792361 10.126963 4.722958 6.836782 6.510575 6.605554 5.378778 8.474854 5.379272 7.929290 9.248396 2.572730 7.021501 8.687217 4.433693 5.560253 10.678371 5.554196 10.386186 8.907372 1 3 -3 5.126706 7.242502 10.924873 Rho 0.3191935E+03 3,-3 2 3 -3 4.272748 4.880193 12.144938 Rho 0.3194794E+03 3,-3 3 3 -3 7.999648 4.548834 8.368823 Rho 0.3194734E+03 3,-3 4 3 -3 6.062585 5.514923 6.762292 Rho 0.3191235E+03 3,-3 5 3 -3 5.356444 8.295510 7.200839 Rho 0.3192432E+03 3,-3 6 3 -3 4.733915 6.974385 4.882611 Rho 0.3194319E+03 3,-3 7 3 -3 0.967682 7.318058 8.722566 Rho 0.3194389E+03 3,-3 8 3 -3 4.625905 6.331208 8.612111 Rho 0.3190541E+03 3,-3 9 3 -3 5.769583 4.553826 9.912431 Rho 0.3191217E+03 3,-3 10 3 -3 3.417889 8.461761 9.191924 Rho 0.3192329E+03 3,-3 11 3 -3 2.907909 6.830946 6.889288 Rho 0.3191048E+03 3,-3 12 3 -3 7.005418 7.067001 9.014972 Rho 0.3191930E+03 3,-3 13 3 -3 5.846696 9.645285 9.477834 Rho 0.3188310E+03 3,-3 14 3 -3 2.735138 5.792361 10.126963 Rho 0.3191264E+03 3,-3 15 3 -3 4.722958 6.836782 6.510575 Rho 0.1070684E+05 3,-3 16 3 -3 6.605554 5.378778 8.474854 Rho 0.1070681E+05 3,-3 17 3 -3 5.379272 7.929290 9.248396 Rho 0.1070662E+05 3,-3 18 3 -3 2.572730 7.021501 8.687217 Rho 0.1070685E+05 3,-3 19 3 -3 4.433693 5.560253 10.678371 Rho 0.1070679E+05 3,-3 20 3 -3 5.554196 10.386186 8.907372 Rho 0.4568516E+00 3,-3 21 3 -1 3.008533 7.755573 8.945541 Rho 0.1792111E+00 |GRAD(Rho)| 0.5444375E-15 GRAD(Rho)x 0.1764332E-15 GRAD(Rho)y 0.4947939E-15 GRAD(Rho)z 0.1430472E-15 Laplacian 0.7042490E+00 (-1/4)Del**2(Rho)) -0.1760623E+00 Diamond 0.2079201E+01 Metallicity 0.5573932E+01 Ellipticity 0.5882250E-01 Gb(Abramov) 0.2809347E+00 Vb(Abramov) -0.3858071E+00 Hb(Abramov) -0.1048724E+00 Ex_ueg -0.7462280E-01 Ec_ueg -0.1033899E-01 Delta_ex -0.8150324E-01 Delta_ec 0.2145220E-01 Delta_et -0.3048752E+00 Pxc 0.7217611E+01 Qxc -0.3799295E+01 3,-1 22 3 -1 4.536199 5.953779 9.660375 Rho 0.5265526E-01 |GRAD(Rho)| 0.7239276E-15 GRAD(Rho)x -0.1031837E-15 GRAD(Rho)y -0.2775053E-15 GRAD(Rho)z 0.6606172E-15 Laplacian 0.2468773E+00 (-1/4)Del**2(Rho)) -0.6171933E-01 Diamond 0.1458150E+00 Metallicity 0.2064754E+01 Ellipticity 0.5075733E-01 Gb(Abramov) 0.6238542E-01 Vb(Abramov) -0.6305152E-01 Hb(Abramov) -0.6660926E-03 Ex_ueg -0.1457608E-01 Ec_ueg -0.2562164E-02 Delta_ex -0.2105252E-01 Delta_ec 0.8182330E-02 Delta_et -0.8772348E-01 Pxc 0.5688972E+01 Qxc -0.2572925E+01 3,-1 23 3 -1 4.785102 6.411791 10.797451 Rho 0.1378069E+00 |GRAD(Rho)| 0.5786484E-15 GRAD(Rho)x 0.4895480E-17 GRAD(Rho)y 0.5752684E-15 GRAD(Rho)z -0.6225997E-16 Laplacian 0.5688860E+00 (-1/4)Del**2(Rho)) -0.1422215E+00 Diamond 0.1210022E+01 Metallicity 0.4453546E+01 Ellipticity 0.2738279E-01 Gb(Abramov) 0.2003793E+00 Vb(Abramov) -0.2585372E+00 Hb(Abramov) -0.5815784E-01 Ex_ueg -0.5257099E-01 Ec_ueg -0.7667606E-02 Delta_ex -0.6172271E-01 Delta_ec 0.1809886E-01 Delta_et -0.2448049E+00 Pxc 0.6856245E+01 Qxc -0.3410309E+01 3,-1 24 3 -1 4.676376 6.587031 7.554480 Rho 0.5854644E-01 |GRAD(Rho)| 0.3482446E-15 GRAD(Rho)x -0.1933387E-17 GRAD(Rho)y -0.1332340E-15 GRAD(Rho)z 0.3217441E-15 Laplacian 0.2795571E+00 (-1/4)Del**2(Rho)) -0.6988929E-01 Diamond 0.1958385E+00 Metallicity 0.2175922E+01 Ellipticity 0.3992679E-01 Gb(Abramov) 0.7193847E-01 Vb(Abramov) -0.7398765E-01 Hb(Abramov) -0.2049181E-02 Ex_ueg -0.1679006E-01 Ec_ueg -0.2892467E-02 Delta_ex -0.2465514E-01 Delta_ec 0.9580125E-02 Delta_et -0.1057576E+00 Pxc 0.5804756E+01 Qxc -0.2573572E+01 3,-1 25 3 +1 4.955494 7.222888 7.786208 Rho 0.3531629E-01 |GRAD(Rho)| 0.1077029E-15 GRAD(Rho)x -0.2851235E-17 GRAD(Rho)y -0.4437810E-16 GRAD(Rho)z 0.9809367E-16 Laplacian 0.1409633E+00 (-1/4)Del**2(Rho)) -0.3524082E-01 Diamond 0.2436822E-01 Metallicity 0.1858370E+01 Ellipticity -0.2554535E+01 Gb(Abramov) 0.3440896E-01 Vb(Abramov) -0.3357710E-01 Hb(Abramov) 0.8318567E-03 Ex_ueg -0.8557596E-02 Ec_ueg -0.1620949E-02 Delta_ex -0.9260158E-02 Delta_ec 0.1742193E-02 Delta_et -0.1664802E-01 Pxc 0.5279375E+01 Qxc -0.5315231E+01 3,+1 26 3 +1 4.781915 6.515995 9.876196 Rho 0.3470703E-01 |GRAD(Rho)| 0.1531153E-15 GRAD(Rho)x 0.1505672E-16 GRAD(Rho)y 0.2776312E-16 GRAD(Rho)z 0.1498225E-15 Laplacian 0.1376378E+00 (-1/4)Del**2(Rho)) -0.3440944E-01 Diamond 0.1866599E-01 Metallicity 0.1848863E+01 Ellipticity -0.1738579E+01 Gb(Abramov) 0.3354268E-01 Vb(Abramov) -0.3267593E-01 Hb(Abramov) 0.8667576E-03 Ex_ueg -0.8361324E-02 Ec_ueg -0.1588860E-02 Delta_ex -0.8677539E-02 Delta_ec 0.1130302E-02 Delta_et -0.1072883E-01 Pxc 0.5262466E+01 Qxc -0.7677188E+01 3,+1 27 3 -1 5.233661 5.497654 9.288997 Rho 0.3414183E-01 |GRAD(Rho)| 0.1914106E-15 GRAD(Rho)x -0.8093306E-16 GRAD(Rho)y 0.1396616E-15 GRAD(Rho)z -0.1028711E-15 Laplacian 0.1363302E+00 (-1/4)Del**2(Rho)) -0.3408256E-01 Diamond 0.3043130E-01 Metallicity 0.1816208E+01 Ellipticity 0.4122499E+01 Gb(Abramov) 0.3303854E-01 Vb(Abramov) -0.3199452E-01 Hb(Abramov) 0.1044017E-02 Ex_ueg -0.8180265E-02 Ec_ueg -0.1559160E-02 Delta_ex -0.9439995E-02 Delta_ec 0.2701824E-02 Delta_et -0.2569509E-01 Pxc 0.5246585E+01 Qxc -0.3493934E+01 3,-1 28 3 -1 4.728148 6.906273 5.667814 Rho 0.2378498E+00 |GRAD(Rho)| 0.8608675E-15 GRAD(Rho)x 0.1786922E-15 GRAD(Rho)y 0.5806178E-16 GRAD(Rho)z -0.8401135E-15 Laplacian 0.9962346E+00 (-1/4)Del**2(Rho)) -0.2490586E+00 Diamond 0.3990153E+01 Metallicity 0.6315718E+01 Ellipticity 0.9401873E-02 Gb(Abramov) 0.4282031E+00 Vb(Abramov) -0.6073476E+00 Hb(Abramov) -0.1791445E+00 Ex_ueg -0.1088400E+00 Ec_ueg -0.1429060E-01 Delta_ex -0.1228020E+00 Delta_ec 0.2692093E-01 Delta_et -0.3939766E+00 Pxc 0.7616198E+01 Qxc -0.4561580E+01 3,-1 29 3 +1 3.918517 6.635227 7.635567 Rho 0.3446154E-01 |GRAD(Rho)| 0.2761585E-16 GRAD(Rho)x 0.1673199E-16 GRAD(Rho)y 0.2185286E-16 GRAD(Rho)z -0.2264516E-17 Laplacian 0.1375066E+00 (-1/4)Del**2(Rho)) -0.3437664E-01 Diamond 0.2638874E-01 Metallicity 0.1828861E+01 Ellipticity -0.4333024E+01 Gb(Abramov) 0.3339611E-01 Vb(Abramov) -0.3241558E-01 Hb(Abramov) 0.9805283E-03 Ex_ueg -0.8282559E-02 Ec_ueg -0.1575952E-02 Delta_ex -0.9212283E-02 Delta_ec 0.2130955E-02 Delta_et -0.2029211E-01 Pxc 0.5255591E+01 Qxc -0.4323077E+01 3,+1 30 3 -1 5.619252 10.219875 9.034646 Rho 0.3339581E+00 |GRAD(Rho)| 0.2552186E-14 GRAD(Rho)x -0.1713890E-14 GRAD(Rho)y 0.1821030E-14 GRAD(Rho)z -0.5099829E-15 Laplacian -0.1795953E+01 (-1/4)Del**2(Rho)) 0.4489882E+00 Diamond 0.6454816E+01 Metallicity -0.6167912E+01 Ellipticity 0.3857340E-03 Gb(Abramov) 0.1622278E+00 Vb(Abramov) -0.7734438E+00 Hb(Abramov) -0.6112160E+00 Ex_ueg -0.1711227E+00 Ec_ueg -0.2117692E-01 Delta_ex 0.1823849E+00 Delta_ec 0.6173560E-01 Delta_et -0.1494824E+01 Pxc 0.8080622E+01 Qxc 0.2954291E+01 3,-1 31 3 -1 6.195552 7.480252 9.123056 Rho 0.1341798E+00 |GRAD(Rho)| 0.3046025E-13 GRAD(Rho)x -0.1003497E-13 GRAD(Rho)y 0.1271494E-13 GRAD(Rho)z 0.2579644E-13 Laplacian 0.5369211E+00 (-1/4)Del**2(Rho)) -0.1342303E+00 Diamond 0.1106308E+01 Metallicity 0.4513511E+01 Ellipticity 0.2066036E-01 Gb(Abramov) 0.1904618E+00 Vb(Abramov) -0.2466934E+00 Hb(Abramov) -0.5623155E-01 Ex_ueg -0.5073424E-01 Ec_ueg -0.7438619E-02 Delta_ex -0.5789998E-01 Delta_ec 0.1718905E-01 Delta_et -0.2313036E+00 Pxc 0.6820384E+01 Qxc -0.3368422E+01 3,-1 32 3 +1 3.863776 7.297764 8.870789 Rho 0.3576316E-01 |GRAD(Rho)| 0.5906204E-14 GRAD(Rho)x 0.3060747E-14 GRAD(Rho)y 0.1423370E-14 GRAD(Rho)z 0.4846555E-14 Laplacian 0.1449529E+00 (-1/4)Del**2(Rho)) -0.3623821E-01 Diamond 0.2450905E-01 Metallicity 0.1845495E+01 Ellipticity -0.2269109E+01 Gb(Abramov) 0.3530505E-01 Vb(Abramov) -0.3437189E-01 Hb(Abramov) 0.9331644E-03 Ex_ueg -0.8702277E-02 Ec_ueg -0.1644533E-02 Delta_ex -0.9489500E-02 Delta_ec 0.1672335E-02 Delta_et -0.1600559E-01 Pxc 0.5291641E+01 Qxc -0.5674400E+01 3,+1 33 3 -1 2.757108 6.920840 7.780972 Rho 0.1390606E+00 |GRAD(Rho)| 0.6259222E-15 GRAD(Rho)x 0.8554421E-16 GRAD(Rho)y -0.1398563E-15 GRAD(Rho)z -0.6040703E-15 Laplacian 0.5528295E+00 (-1/4)Del**2(Rho)) -0.1382074E+00 Diamond 0.1192494E+01 Metallicity 0.4652597E+01 Ellipticity 0.4003850E-01 Gb(Abramov) 0.1993088E+00 Vb(Abramov) -0.2604102E+00 Hb(Abramov) -0.6110141E-01 Ex_ueg -0.5320966E-01 Ec_ueg -0.7746955E-02 Delta_ex -0.6014810E-01 Delta_ec 0.1762666E-01 Delta_et -0.2389588E+00 Pxc 0.6868461E+01 Qxc -0.3412337E+01 3,-1 34 3 -1 4.992330 7.127543 8.917072 Rho 0.1299091E+00 |GRAD(Rho)| 0.2642516E-15 GRAD(Rho)x 0.2361067E-15 GRAD(Rho)y 0.1183751E-15 GRAD(Rho)z 0.8357012E-17 Laplacian 0.5012979E+00 (-1/4)Del**2(Rho)) -0.1253245E+00 Diamond 0.9739063E+00 Metallicity 0.4580541E+01 Ellipticity 0.3435250E-02 Gb(Abramov) 0.1792253E+00 Vb(Abramov) -0.2331261E+00 Hb(Abramov) -0.5390081E-01 Ex_ueg -0.4859273E-01 Ec_ueg -0.7170100E-02 Delta_ex -0.5342093E-01 Delta_ec 0.1574023E-01 Delta_et -0.2098132E+00 Pxc 0.6777134E+01 Qxc -0.3393909E+01 3,-1 35 3 -1 5.047104 7.581976 6.867450 Rho 0.1845514E+00 |GRAD(Rho)| 0.7611674E-15 GRAD(Rho)x 0.3414167E-15 GRAD(Rho)y 0.3279394E-15 GRAD(Rho)z 0.5960421E-15 Laplacian 0.7244079E+00 (-1/4)Del**2(Rho)) -0.1811020E+00 Diamond 0.2212238E+01 Metallicity 0.5690610E+01 Ellipticity 0.5948254E-01 Gb(Abramov) 0.2924981E+00 Vb(Abramov) -0.4038942E+00 Hb(Abramov) -0.1113961E+00 Ex_ueg -0.7760234E-01 Ec_ueg -0.1069090E-01 Delta_ex -0.8440585E-01 Delta_ec 0.2186921E-01 Delta_et -0.3121818E+00 Pxc 0.7258730E+01 Qxc -0.3859574E+01 3,-1 36 3 -1 5.244091 7.568950 10.093607 Rho 0.1434833E+00 |GRAD(Rho)| 0.1854065E-14 GRAD(Rho)x -0.3836602E-15 GRAD(Rho)y -0.5581295E-15 GRAD(Rho)z 0.1725935E-14 Laplacian 0.5770233E+00 (-1/4)Del**2(Rho)) -0.1442558E+00 Diamond 0.1291749E+01 Metallicity 0.4696298E+01 Ellipticity 0.2081369E-01 Gb(Abramov) 0.2090819E+00 Vb(Abramov) -0.2739080E+00 Hb(Abramov) -0.6482611E-01 Ex_ueg -0.5547795E-01 Ec_ueg -0.8027668E-02 Delta_ex -0.6323179E-01 Delta_ec 0.1825806E-01 Delta_et -0.2489832E+00 Pxc 0.6910842E+01 Qxc -0.3463226E+01 3,-1 37 3 -1 2.671565 6.399678 9.405502 Rho 0.1172777E+00 |GRAD(Rho)| 0.9026225E-14 GRAD(Rho)x 0.5161754E-14 GRAD(Rho)y -0.4324715E-14 GRAD(Rho)z 0.6010480E-14 Laplacian 0.4772257E+00 (-1/4)Del**2(Rho)) -0.1193064E+00 Diamond 0.8326522E+00 Metallicity 0.4057406E+01 Ellipticity 0.2124992E-01 Gb(Abramov) 0.1602167E+00 Vb(Abramov) -0.2011270E+00 Hb(Abramov) -0.4091029E-01 Ex_ueg -0.4239738E-01 Ec_ueg -0.6383071E-02 Delta_ex -0.4985393E-01 Delta_ec 0.1563881E-01 Delta_et -0.2046323E+00 Pxc 0.6642160E+01 Qxc -0.3187834E+01 3,-1 38 3 +1 3.673258 6.654138 7.884968 Rho 0.3454227E-01 |GRAD(Rho)| 0.8506996E-14 GRAD(Rho)x -0.7399077E-14 GRAD(Rho)y 0.3168360E-14 GRAD(Rho)z 0.2753932E-14 Laplacian 0.1378518E+00 (-1/4)Del**2(Rho)) -0.3446295E-01 Diamond 0.2720207E-01 Metallicity 0.1831410E+01 Ellipticity -0.5432022E+01 Gb(Abramov) 0.3349460E-01 Vb(Abramov) -0.3252625E-01 Hb(Abramov) 0.9683514E-03 Ex_ueg -0.8308443E-02 Ec_ueg -0.1580196E-02 Delta_ex -0.9288047E-02 Delta_ec 0.2219638E-02 Delta_et -0.2115127E-01 Pxc 0.5257856E+01 Qxc -0.4184488E+01 3,+1 39 3 -1 4.395152 8.177195 9.209855 Rho 0.8564373E-01 |GRAD(Rho)| 0.6274782E-13 GRAD(Rho)x -0.4604304E-13 GRAD(Rho)y 0.4186154E-13 GRAD(Rho)z 0.8058458E-14 Laplacian 0.3306871E+00 (-1/4)Del**2(Rho)) -0.8267178E-01 Diamond 0.3818348E+00 Metallicity 0.3467543E+01 Ellipticity 0.2426050E-02 Gb(Abramov) 0.1028925E+00 Vb(Abramov) -0.1231132E+00 Hb(Abramov) -0.2022073E-01 Ex_ueg -0.2788126E-01 Ec_ueg -0.4463945E-02 Delta_ex -0.3195341E-01 Delta_ec 0.1106540E-01 Delta_et -0.1345226E+00 Pxc 0.6245880E+01 Qxc -0.2887686E+01 3,-1 40 3 -1 3.592770 6.680697 8.652252 Rho 0.5810639E-01 |GRAD(Rho)| 0.3856499E-15 GRAD(Rho)x 0.3758458E-15 GRAD(Rho)y -0.3660854E-16 GRAD(Rho)z 0.7826661E-16 Laplacian 0.2773275E+00 (-1/4)Del**2(Rho)) -0.6933188E-01 Diamond 0.1918241E+00 Metallicity 0.2166008E+01 Ellipticity 0.4007855E-01 Gb(Abramov) 0.7125015E-01 Vb(Abramov) -0.7316843E-01 Hb(Abramov) -0.1918275E-02 Ex_ueg -0.1662201E-01 Ec_ueg -0.2867635E-02 Delta_ex -0.2439619E-01 Delta_ec 0.9474356E-02 Delta_et -0.1043699E+00 Pxc 0.5796419E+01 Qxc -0.2574971E+01 3,-1 41 3 -1 1.741551 7.173266 8.705234 Rho 0.2386270E+00 |GRAD(Rho)| 0.6401582E-12 GRAD(Rho)x 0.6232805E-12 GRAD(Rho)y -0.1426584E-12 GRAD(Rho)z -0.3118595E-13 Laplacian 0.1000423E+01 (-1/4)Del**2(Rho)) -0.2501057E+00 Diamond 0.4021426E+01 Metallicity 0.6323568E+01 Ellipticity 0.7350171E-02 Gb(Abramov) 0.4303305E+00 Vb(Abramov) -0.6105553E+00 Hb(Abramov) -0.1802248E+00 Ex_ueg -0.1093145E+00 Ec_ueg -0.1434425E-01 Delta_ex -0.1234130E+00 Delta_ec 0.2699857E-01 Delta_et -0.3952113E+00 Pxc 0.7620788E+01 Qxc -0.4571093E+01 3,-1 42 3 -1 3.576031 5.681821 10.384133 Rho 0.1538632E+00 |GRAD(Rho)| 0.2318193E-14 GRAD(Rho)x 0.1763111E-14 GRAD(Rho)y -0.7182259E-15 GRAD(Rho)z 0.1322729E-14 Laplacian 0.6109326E+00 (-1/4)Del**2(Rho)) -0.1527332E+00 Diamond 0.1487066E+01 Metallicity 0.4983231E+01 Ellipticity 0.5325323E-01 Gb(Abramov) 0.2286729E+00 Vb(Abramov) -0.3046126E+00 Hb(Abramov) -0.7593971E-01 Ex_ueg -0.6089262E-01 Ec_ueg -0.8691270E-02 Delta_ex -0.6804856E-01 Delta_ec 0.1902375E-01 Delta_et -0.2627924E+00 Pxc 0.7006182E+01 Qxc -0.3577032E+01 3,-1 43 3 +1 3.557839 6.242682 9.257140 Rho 0.3387871E-01 |GRAD(Rho)| 0.5076631E-16 GRAD(Rho)x -0.1517502E-16 GRAD(Rho)y -0.1522872E-16 GRAD(Rho)z 0.4598938E-16 Laplacian 0.1348847E+00 (-1/4)Del**2(Rho)) -0.3372117E-01 Diamond 0.2402509E-01 Metallicity 0.1812155E+01 Ellipticity -0.3196976E+01 Gb(Abramov) 0.3266545E-01 Vb(Abramov) -0.3160972E-01 Hb(Abramov) 0.1055726E-02 Ex_ueg -0.8096319E-02 Ec_ueg -0.1545357E-02 Delta_ex -0.8903201E-02 Delta_ec 0.1927746E-02 Delta_et -0.1828425E-01 Pxc 0.5239126E+01 Qxc -0.4618451E+01 3,+1 44 3 -1 3.715763 6.105415 9.412878 Rho 0.3424775E-01 |GRAD(Rho)| 0.7222043E-15 GRAD(Rho)x -0.1530394E-15 GRAD(Rho)y 0.6751958E-15 GRAD(Rho)z 0.2055934E-15 Laplacian 0.1366464E+00 (-1/4)Del**2(Rho)) -0.3416161E-01 Diamond 0.3042030E-01 Metallicity 0.1821385E+01 Ellipticity 0.5153978E+01 Gb(Abramov) 0.3314464E-01 Vb(Abramov) -0.3212768E-01 Hb(Abramov) 0.1016965E-02 Ex_ueg -0.8214122E-02 Ec_ueg -0.1564721E-02 Delta_ex -0.9454572E-02 Delta_ec 0.2681102E-02 Delta_et -0.2551659E-01 Pxc 0.5249576E+01 Qxc -0.3526376E+01 3,-1 45 3 +1 3.822429 6.046469 9.515973 Rho 0.3414940E-01 |GRAD(Rho)| 0.1802884E-14 GRAD(Rho)x 0.4022504E-15 GRAD(Rho)y -0.5684374E-15 GRAD(Rho)z 0.1662968E-14 Laplacian 0.1371693E+00 (-1/4)Del**2(Rho)) -0.3429232E-01 Diamond 0.2633740E-01 Metallicity 0.1805766E+01 Ellipticity -0.4705000E+01 Gb(Abramov) 0.3318220E-01 Vb(Abramov) -0.3207207E-01 Hb(Abramov) 0.1110123E-02 Ex_ueg -0.8182685E-02 Ec_ueg -0.1559558E-02 Delta_ex -0.9191206E-02 Delta_ec 0.2169531E-02 Delta_et -0.2061964E-01 Pxc 0.5246799E+01 Qxc -0.4236494E+01 3,+1 46 3 +1 5.396465 5.501956 9.140258 Rho 0.3388846E-01 |GRAD(Rho)| 0.4236746E-15 GRAD(Rho)x 0.3901415E-15 GRAD(Rho)y -0.2613119E-16 GRAD(Rho)z -0.1631163E-15 Laplacian 0.1353656E+00 (-1/4)Del**2(Rho)) -0.3384141E-01 Diamond 0.2450319E-01 Metallicity 0.1806583E+01 Ellipticity -0.3491099E+01 Gb(Abramov) 0.3275049E-01 Vb(Abramov) -0.3165957E-01 Hb(Abramov) 0.1090920E-02 Ex_ueg -0.8099425E-02 Ec_ueg -0.1545868E-02 Delta_ex -0.8963376E-02 Delta_ec 0.1984101E-02 Delta_et -0.1882125E-01 Pxc 0.5239403E+01 Qxc -0.4517600E+01 3,+1 47 3 -1 5.105633 5.057989 10.275146 Rho 0.1383168E+00 |GRAD(Rho)| 0.4295707E-15 GRAD(Rho)x 0.2423981E-15 GRAD(Rho)y -0.3016855E-15 GRAD(Rho)z -0.1864403E-15 Laplacian 0.5554379E+00 (-1/4)Del**2(Rho)) -0.1388595E+00 Diamond 0.1184503E+01 Metallicity 0.4589544E+01 Ellipticity 0.4109704E-01 Gb(Abramov) 0.1987899E+00 Vb(Abramov) -0.2587203E+00 Hb(Abramov) -0.5993044E-01 Ex_ueg -0.5283055E-01 Ec_ueg -0.7699872E-02 Delta_ex -0.6029113E-01 Delta_ec 0.1761353E-01 Delta_et -0.2383386E+00 Pxc 0.6861225E+01 Qxc -0.3423001E+01 3,-1 48 3 +1 5.081200 5.532509 9.457618 Rho 0.3385974E-01 |GRAD(Rho)| 0.2399270E-15 GRAD(Rho)x -0.1390880E-16 GRAD(Rho)y -0.1936918E-15 GRAD(Rho)z 0.1409077E-15 Laplacian 0.1355274E+00 (-1/4)Del**2(Rho)) -0.3388185E-01 Diamond 0.2441414E-01 Metallicity 0.1801878E+01 Ellipticity -0.3402968E+01 Gb(Abramov) 0.3276306E-01 Vb(Abramov) -0.3164427E-01 Hb(Abramov) 0.1118788E-02 Ex_ueg -0.8090274E-02 Ec_ueg -0.1544362E-02 Delta_ex -0.8965486E-02 Delta_ec 0.1974882E-02 Delta_et -0.1873010E-01 Pxc 0.5238587E+01 Qxc -0.4539757E+01 3,+1 49 3 -1 6.167798 4.970213 9.196361 Rho 0.1321259E+00 |GRAD(Rho)| 0.4314759E-14 GRAD(Rho)x -0.1308933E-14 GRAD(Rho)y -0.3986786E-14 GRAD(Rho)z -0.1004678E-14 Laplacian 0.5324607E+00 (-1/4)Del**2(Rho)) -0.1331152E+00 Diamond 0.1073765E+01 Metallicity 0.4435802E+01 Ellipticity 0.3547152E-01 Gb(Abramov) 0.1871555E+00 Vb(Abramov) -0.2411959E+00 Hb(Abramov) -0.5404036E-01 Ex_ueg -0.4970144E-01 Ec_ueg -0.7309330E-02 Delta_ex -0.5717752E-01 Delta_ec 0.1703673E-01 Delta_et -0.2284526E+00 Pxc 0.6799725E+01 Qxc -0.3356133E+01 3,-1 50 3 -1 5.401392 5.955736 7.730903 Rho 0.3444961E-01 |GRAD(Rho)| 0.6007732E-16 GRAD(Rho)x 0.2030876E-16 GRAD(Rho)y -0.3762366E-16 GRAD(Rho)z -0.4220543E-16 Laplacian 0.1375445E+00 (-1/4)Del**2(Rho)) -0.3438613E-01 Diamond 0.3055604E-01 Metallicity 0.1827303E+01 Ellipticity 0.6592068E+01 Gb(Abramov) 0.3339640E-01 Vb(Abramov) -0.3240666E-01 Hb(Abramov) 0.9897317E-03 Ex_ueg -0.8278739E-02 Ec_ueg -0.1575325E-02 Delta_ex -0.9509478E-02 Delta_ec 0.2659187E-02 Delta_et -0.2534295E-01 Pxc 0.5255257E+01 Qxc -0.3576084E+01 3,-1 51 3 -1 7.327009 4.947316 8.419554 Rho 0.2430843E+00 |GRAD(Rho)| 0.9699485E-15 GRAD(Rho)x 0.7818944E-15 GRAD(Rho)y -0.4227791E-15 GRAD(Rho)z -0.3881998E-15 Laplacian 0.1019938E+01 (-1/4)Del**2(Rho)) -0.2549846E+00 Diamond 0.4189537E+01 Metallicity 0.6396869E+01 Ellipticity 0.2292535E-02 Gb(Abramov) 0.4418403E+00 Vb(Abramov) -0.6286959E+00 Hb(Abramov) -0.1868557E+00 Ex_ueg -0.1120455E+00 Ec_ueg -0.1465258E-01 Delta_ex -0.1263962E+00 Delta_ec 0.2736451E-01 Delta_et -0.4012779E+00 Pxc 0.7646806E+01 Qxc -0.4618981E+01 3,-1 52 3 +1 5.242845 6.100839 7.549654 Rho 0.3402867E-01 |GRAD(Rho)| 0.1484358E-15 GRAD(Rho)x -0.8947308E-16 GRAD(Rho)y -0.5570914E-16 GRAD(Rho)z -0.1045191E-15 Laplacian 0.1357038E+00 (-1/4)Del**2(Rho)) -0.3392596E-01 Diamond 0.2421239E-01 Metallicity 0.1814524E+01 Ellipticity -0.3123811E+01 Gb(Abramov) 0.3287721E-01 Vb(Abramov) -0.3182847E-01 Hb(Abramov) 0.1048744E-02 Ex_ueg -0.8144135E-02 Ec_ueg -0.1553222E-02 Delta_ex -0.8960590E-02 Delta_ec 0.1925715E-02 Delta_et -0.1828156E-01 Pxc 0.5243382E+01 Qxc -0.4653123E+01 3,+1 53 3 -1 5.356343 8.092920 8.226435 Rho 0.7609941E-01 |GRAD(Rho)| 0.1648071E-15 GRAD(Rho)x 0.4282556E-16 GRAD(Rho)y -0.7836848E-17 GRAD(Rho)z 0.1589526E-15 Laplacian 0.2931389E+00 (-1/4)Del**2(Rho)) -0.7328473E-01 Diamond 0.2886273E+00 Metallicity 0.3212491E+01 Ellipticity 0.1391108E-01 Gb(Abramov) 0.8809424E-01 Vb(Abramov) -0.1029037E+00 Hb(Abramov) -0.1480951E-01 Ex_ueg -0.2381735E-01 Ec_ueg -0.3901667E-02 Delta_ex -0.2749353E-01 Delta_ec 0.9830794E-02 Delta_et -0.1160470E+00 Pxc 0.6104405E+01 Qxc -0.2796674E+01 3,-1 54 3 -1 6.803026 6.235476 8.749814 Rho 0.1455572E+00 |GRAD(Rho)| 0.4331489E-12 GRAD(Rho)x -0.8642342E-13 GRAD(Rho)y -0.4036792E-12 GRAD(Rho)z -0.1311188E-12 Laplacian 0.5947669E+00 (-1/4)Del**2(Rho)) -0.1486917E+00 Diamond 0.1355846E+01 Metallicity 0.4666478E+01 Ellipticity 0.3524027E-01 Gb(Abramov) 0.2147723E+00 Vb(Abramov) -0.2808528E+00 Hb(Abramov) -0.6608053E-01 Ex_ueg -0.5654966E-01 Ec_ueg -0.8159720E-02 Delta_ex -0.6540726E-01 Delta_ec 0.1878172E-01 Delta_et -0.2568585E+00 Pxc 0.6930343E+01 Qxc -0.3482495E+01 3,-1 55 3 -1 5.629465 5.859887 8.548747 Rho 0.5413357E-01 |GRAD(Rho)| 0.1152474E-12 GRAD(Rho)x -0.2753476E-13 GRAD(Rho)y 0.9989690E-13 GRAD(Rho)z 0.5044205E-13 Laplacian 0.2549951E+00 (-1/4)Del**2(Rho)) -0.6374877E-01 Diamond 0.1572521E+00 Metallicity 0.2093434E+01 Ellipticity 0.4712345E-01 Gb(Abramov) 0.6474148E-01 Vb(Abramov) -0.6573419E-01 Hb(Abramov) -0.9927118E-03 Ex_ueg -0.1512425E-01 Ec_ueg -0.2644605E-02 Delta_ex -0.2192814E-01 Delta_ec 0.8510291E-02 Delta_et -0.9193380E-01 Pxc 0.5718909E+01 Qxc -0.2576662E+01 3,-1 56 3 +1 5.892686 6.425603 8.748128 Rho 0.3533459E-01 |GRAD(Rho)| 0.3011998E-13 GRAD(Rho)x 0.1811697E-13 GRAD(Rho)y -0.2330524E-13 GRAD(Rho)z -0.5987855E-14 Laplacian 0.1422227E+00 (-1/4)Del**2(Rho)) -0.3555567E-01 Diamond 0.2030678E-01 Metallicity 0.1843505E+01 Ellipticity -0.1779379E+01 Gb(Abramov) 0.3462830E-01 Vb(Abramov) -0.3370092E-01 Hb(Abramov) 0.9273783E-03 Ex_ueg -0.8563511E-02 Ec_ueg -0.1621914E-02 Delta_ex -0.9050056E-02 Delta_ec 0.1232474E-02 Delta_et -0.1173153E-01 Pxc 0.5279879E+01 Qxc -0.7342999E+01 3,+1 57 3 -1 6.316443 5.453612 7.609720 Rho 0.1536101E+00 |GRAD(Rho)| 0.1332022E-14 GRAD(Rho)x 0.2675175E-15 GRAD(Rho)y -0.1595853E-15 GRAD(Rho)z 0.1295086E-14 Laplacian 0.6082269E+00 (-1/4)Del**2(Rho)) -0.1520567E+00 Diamond 0.1479320E+01 Metallicity 0.4991686E+01 Ellipticity 0.5269298E-01 Gb(Abramov) 0.2278744E+00 Vb(Abramov) -0.3036921E+00 Hb(Abramov) -0.7581767E-01 Ex_ueg -0.6075913E-01 Ec_ueg -0.8675014E-02 Delta_ex -0.6773797E-01 Delta_ec 0.1897699E-01 Delta_et -0.2621271E+00 Pxc 0.7003923E+01 Qxc -0.3569479E+01 3,-1 58 3 -1 3.809626 6.830444 6.717344 Rho 0.1333421E+00 |GRAD(Rho)| 0.2556284E-12 GRAD(Rho)x -0.2501562E-12 GRAD(Rho)y -0.1171617E-13 GRAD(Rho)z 0.5128818E-13 Laplacian 0.5323038E+00 (-1/4)Del**2(Rho)) -0.1330759E+00 Diamond 0.1090326E+01 Metallicity 0.4505388E+01 Ellipticity 0.3575331E-01 Gb(Abramov) 0.1886438E+00 Vb(Abramov) -0.2442116E+00 Hb(Abramov) -0.5556782E-01 Ex_ueg -0.5031235E-01 Ec_ueg -0.7385853E-02 Delta_ex -0.5733970E-01 Delta_ec 0.1710128E-01 Delta_et -0.2298968E+00 Pxc 0.6811989E+01 Qxc -0.3352949E+01 3,-1 59 3 -1 5.391389 6.170642 6.654461 Rho 0.1177669E+00 |GRAD(Rho)| 0.4624604E-15 GRAD(Rho)x -0.3206815E-15 GRAD(Rho)y 0.2569307E-15 GRAD(Rho)z -0.2121784E-15 Laplacian 0.4782561E+00 (-1/4)Del**2(Rho)) -0.1195640E+00 Diamond 0.8391883E+00 Metallicity 0.4076848E+01 Ellipticity 0.2260322E-01 Gb(Abramov) 0.1609501E+00 Vb(Abramov) -0.2023361E+00 Hb(Abramov) -0.4138604E-01 Ex_ueg -0.4263332E-01 Ec_ueg -0.6413343E-02 Delta_ex -0.5001622E-01 Delta_ec 0.1567214E-01 Delta_et -0.2052652E+00 Pxc 0.6647597E+01 Qxc -0.3191409E+01 3,-1 60 3 +1 5.475144 5.912090 7.812817 Rho 0.3440842E-01 |GRAD(Rho)| 0.1185033E-15 GRAD(Rho)x -0.4453452E-16 GRAD(Rho)y 0.5886460E-16 GRAD(Rho)z 0.9270738E-16 Laplacian 0.1381114E+00 (-1/4)Del**2(Rho)) -0.3452786E-01 Diamond 0.2748061E-01 Metallicity 0.1816176E+01 Ellipticity -0.6206352E+01 Gb(Abramov) 0.3347002E-01 Vb(Abramov) -0.3241218E-01 Hb(Abramov) 0.1057839E-02 Ex_ueg -0.8265542E-02 Ec_ueg -0.1573161E-02 Delta_ex -0.9322100E-02 Delta_ec 0.2271067E-02 Delta_et -0.2162445E-01 Pxc 0.5254099E+01 Qxc -0.4104723E+01 3,+1 61 3 -1 4.349771 5.206411 11.437741 Rho 0.2440224E+00 |GRAD(Rho)| 0.3031855E-14 GRAD(Rho)x 0.6245682E-15 GRAD(Rho)y 0.1501848E-14 GRAD(Rho)z -0.2558615E-14 Laplacian 0.1022206E+01 (-1/4)Del**2(Rho)) -0.2555514E+00 Diamond 0.4219187E+01 Metallicity 0.6423786E+01 Ellipticity 0.3436240E-02 Gb(Abramov) 0.4439689E+00 Vb(Abramov) -0.6323864E+00 Hb(Abramov) -0.1884175E+00 Ex_ueg -0.1126224E+00 Ec_ueg -0.1471762E-01 Delta_ex -0.1268050E+00 Delta_ec 0.2740467E-01 Delta_et -0.4020591E+00 Pxc 0.7652217E+01 Qxc -0.4627130E+01 3,-1 62 3 -1 3.774049 6.635344 7.773751 Rho 0.3461535E-01 |GRAD(Rho)| 0.2081246E-15 GRAD(Rho)x -0.1290597E-15 GRAD(Rho)y 0.1444048E-15 GRAD(Rho)z -0.7620182E-16 Laplacian 0.1373999E+00 (-1/4)Del**2(Rho)) -0.3434999E-01 Diamond 0.3059202E-01 Metallicity 0.1843916E+01 Ellipticity 0.7044742E+01 Gb(Abramov) 0.3345641E-01 Vb(Abramov) -0.3256283E-01 Hb(Abramov) 0.8935781E-03 Ex_ueg -0.8331888E-02 Ec_ueg -0.1584038E-02 Delta_ex -0.9502233E-02 Delta_ec 0.2639544E-02 Delta_et -0.2518433E-01 Pxc 0.5259903E+01 Qxc -0.3599953E+01 3,-1 63 3 -1 5.596757 8.811907 9.335600 Rho 0.1523109E+00 |GRAD(Rho)| 0.2130762E-14 GRAD(Rho)x 0.4475681E-15 GRAD(Rho)y 0.2083189E-14 GRAD(Rho)z -0.1236402E-16 Laplacian 0.6821193E+00 (-1/4)Del**2(Rho)) -0.1705298E+00 Diamond 0.1655972E+01 Metallicity 0.4388385E+01 Ellipticity 0.1072694E+00 Gb(Abramov) 0.2384116E+00 Vb(Abramov) -0.3062934E+00 Hb(Abramov) -0.6788180E-01 Ex_ueg -0.6007492E-01 Ec_ueg -0.8591611E-02 Delta_ex -0.7595022E-01 Delta_ec 0.2156356E-01 Delta_et -0.2978526E+00 Pxc 0.6992276E+01 Qxc -0.3522157E+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 36 23 61 59 35 28 24 58 51 57 50 53 55 49 54 41 27 62 34 40 22 44 47 39 21 33 31 63 37 30 42 1 1 2 3 3 3 3 3 4 5 5 6 8 8 8 9 10 10 10 10 10 10 11 12 12 13 14 14 15 17 18 14 18 18 5 6 7 10 13 8 8 10 14 10 11 16 15 11 13 14 15 18 19 18 14 15 15 16 17 19 20 19 1.829219 1.836026 1.624563 1.898756 1.733683 1.633806 2.163672 1.854146 1.625899 1.801727 2.480363 2.080174 2.201130 1.856346 1.817063 1.632597 2.481515 2.483821 1.877841 2.167412 2.213764 2.481962 1.839608 2.033160 1.744526 1.838805 1.855364 1.793255 1.900008 0.979754 1.800838 1.829561 1.836084 1.624582 1.899519 1.733862 1.633892 2.163853 1.854661 1.625930 1.802145 2.486435 2.081251 2.201364 1.857024 1.817117 1.632684 2.486416 2.487156 1.878472 2.167555 2.214089 2.486847 1.840172 2.034177 1.744596 1.839292 1.855804 1.796109 1.900803 0.979842 1.801263 21 21 19 23 21 19 25 21 19 21 27 23 25 25 21 19 27 27 21 25 25 27 21 23 21 21 21 23 23 17 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O V O O O O V O O O O O V V O O V O H -0.8391 -0.6930 1.8395 -0.6977 -0.9060 -0.8063 -0.7290 1.8618 -0.7237 -1.1018 -0.9097 -0.8103 -0.9169 1.8096 1.8457 -0.8379 -0.6288 1.8614 -0.9050 0.2873 1.9677 1.9826 1.9642 1.9818 1.9596 1.9659 1.9770 1.9523 1.9777 1.9365 1.9599 1.9653 1.9577 1.9824 1.9611 1.9665 1.8922 1.9519 1.9600 0.6185 4.8427 4.6825 6.1141 4.6882 4.9197 4.8128 4.7254 6.1103 4.7193 5.1246 4.9234 4.8170 4.9324 6.1524 6.1129 4.8427 4.7112 6.1103 4.9183 0.0942 0.0288 0.0279 3.0823 0.0277 0.0267 0.0277 0.0266 3.0756 0.0267 0.0406 0.0264 0.0280 0.0267 3.0556 3.0803 0.0287 0.0253 3.0765 0.0267 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 O O V O O O O V O O O O O V V O O V O H -0.900343 -0.807775 2.026189 -0.812605 -0.947284 -0.907425 -0.844522 2.033509 -0.839031 -1.077881 -0.946108 -0.909999 -0.958950 2.072869 2.027988 -0.905525 -0.525820 2.033164 -0.945041 0.134590 -0.724996 -0.680083 1.605662 -0.686410 -0.809257 -0.758416 -0.726423 1.620821 -0.719388 -0.712508 -0.802288 -0.760441 -0.817236 1.535476 1.609825 -0.736347 -0.692788 1.622108 -0.806360 0.439051 -0.773719 -0.668633 1.684474 -0.676477 -0.862650 -0.848089 -0.688541 1.734658 -0.683783 -0.805255 -0.877255 -0.840245 -0.877302 1.625677 1.687247 -0.792865 -0.657323 1.726476 -0.861339 0.454945 -44.23740612 -61.29808480 -82.38125690 111.80820537 240.93764275 -295.56165683 -417.36130041 81.97736685 -573.96647432 -322.91500960 -121.6352 153.4989 -50.3773 -139.3509 -6.8146 -164.6790 Sep14-2020 11:28:14 Nodes: 1 Procs: 1 Sep14-2020 11:28:14 Nodes: 1 Procs: 1 0 Sep14-2020 11:28:15 Nodes: 1 Procs: 1 Sep14-2020 11:28:15 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Sep14-2020 11:28:16 Nodes: 1 Procs: 1 Sep14-2020 11:28:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep14-2020 11:28:17 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -6.01415272 -6.03579463 -6.04180845 -6.04429391 -6.04578132 -6.04773227 -6.04892912 -6.04944516 -6.05016542 -6.05055627 -6.05084858 -6.05100555 -6.05104847 -6.05110374 -6.05117093 -6.05132137 -6.05151109 -6.05165446 -6.05174075 -6.05178496 -6.05179772 -6.05181351 -6.05183357 -6.05184189 -6.05184322 GEOMETRY CONVERGED