ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb14-2024 14:27:17 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.53 0.03 0.64 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Feb14-2024 14:27:17 Nodes: 1 Procs: 1 Feb14-2024 14:27:17 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb14-2024 14:27:18 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.03 1.35 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Feb14-2024 14:27:17 Nodes: 1 Procs: 1 Feb14-2024 14:27:17 Nodes: 1 Procs: 1 0 Feb14-2024 14:27:18 Nodes: 1 Procs: 1 Feb14-2024 14:27:19 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb14-2024 14:27:20 Phosphorus (TZP, 1s 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 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.50 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 Feb14-2024 14:27:17 Nodes: 1 Procs: 1 Feb14-2024 14:27:17 Nodes: 1 Procs: 1 0 Feb14-2024 14:27:18 Nodes: 1 Procs: 1 Feb14-2024 14:27:19 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Feb14-2024 14:27:20 Nodes: 1 Procs: 1 Feb14-2024 14:27:21 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb14-2024 14:27:22 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 574.6471610000001 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Laplacian 0.7627872E+00 (-1/4)Del**2(Rho)) -0.1906968E+00 Diamond 0.2369969E+01 Metallicity 0.6437232E+01 Ellipticity 0.1497954E-01 Gb(Abramov) 0.3317244E+00 Vb(Abramov) -0.4727521E+00 Hb(Abramov) -0.1410276E+00 Ex_ueg -0.8925719E-01 Ec_ueg -0.1205140E-01 Delta_ex -0.8938312E-01 Delta_ec 0.1925386E-01 Delta_et -0.2702735E+00 Pxc 0.7406373E+01 Qxc -0.4642349E+01 3,-1 17 3 -1 -0.447808 -2.472804 -0.974981 Rho 0.2154871E+00 |GRAD(Rho)| 0.1770784E-14 GRAD(Rho)x 0.1159012E-14 GRAD(Rho)y -0.1296705E-14 GRAD(Rho)z -0.3330534E-15 Laplacian 0.7872160E+00 (-1/4)Del**2(Rho)) -0.1968040E+00 Diamond 0.2457701E+01 Metallicity 0.6779868E+01 Ellipticity 0.9968490E-02 Gb(Abramov) 0.3535869E+00 Vb(Abramov) -0.5103697E+00 Hb(Abramov) -0.1567828E+00 Ex_ueg -0.9541426E-01 Ec_ueg -0.1276109E-01 Delta_ex -0.9256261E-01 Delta_ec 0.1807266E-01 Delta_et -0.2495519E+00 Pxc 0.7476970E+01 Qxc -0.5121692E+01 3,-1 18 3 -1 -2.767204 -0.567461 -1.930611 Rho 0.1308110E+00 |GRAD(Rho)| 0.2033591E-09 GRAD(Rho)x 0.2975044E-10 GRAD(Rho)y -0.2000279E-09 GRAD(Rho)z -0.2141688E-10 Laplacian 0.4838509E+00 (-1/4)Del**2(Rho)) -0.1209627E+00 Diamond 0.8371068E+00 Metallicity 0.4800749E+01 Ellipticity 0.7974198E-01 Gb(Abramov) 0.1774271E+00 Vb(Abramov) -0.2338915E+00 Hb(Abramov) -0.5646437E-01 Ex_ueg -0.4904307E-01 Ec_ueg -0.7226708E-02 Delta_ex -0.5032009E-01 Delta_ec 0.1280505E-01 Delta_et -0.1671970E+00 Pxc 0.6786363E+01 Qxc -0.3929706E+01 3,-1 19 3 -1 -2.080370 0.094120 -1.113229 Rho 0.7254897E-01 |GRAD(Rho)| 0.6409286E-11 GRAD(Rho)x -0.4645248E-11 GRAD(Rho)y 0.2076619E-11 GRAD(Rho)z -0.3897214E-11 Laplacian 0.2824207E+00 (-1/4)Del**2(Rho)) -0.7060517E-01 Diamond 0.2327843E+00 Metallicity 0.3079183E+01 Ellipticity 0.6457528E-01 Gb(Abramov) 0.8330448E-01 Vb(Abramov) -0.9600379E-01 Hb(Abramov) -0.1269931E-01 Ex_ueg -0.2234739E-01 Ec_ueg -0.3694790E-02 Delta_ex -0.2543990E-01 Delta_ec 0.8170894E-02 Delta_et -0.9451208E-01 Pxc 0.6048351E+01 Qxc -0.3113478E+01 3,-1 20 3 -1 -2.313844 1.138034 -2.149105 Rho 0.2155319E+00 |GRAD(Rho)| 0.3351298E-08 GRAD(Rho)x 0.2104913E-08 GRAD(Rho)y 0.2340680E-08 GRAD(Rho)z -0.1149676E-08 Laplacian 0.7873230E+00 (-1/4)Del**2(Rho)) -0.1968307E+00 Diamond 0.2459003E+01 Metallicity 0.6781296E+01 Ellipticity 0.9889631E-02 Gb(Abramov) 0.3536818E+00 Vb(Abramov) -0.5105328E+00 Hb(Abramov) -0.1568510E+00 Ex_ueg -0.9544072E-01 Ec_ueg -0.1276412E-01 Delta_ex -0.9258232E-01 Delta_ec 0.1807794E-01 Delta_et -0.2496429E+00 Pxc 0.7477263E+01 Qxc -0.5121286E+01 3,-1 21 3 -1 -0.499805 1.106832 0.617929 Rho 0.2047946E+00 |GRAD(Rho)| 0.3064872E-15 GRAD(Rho)x -0.1519453E-15 GRAD(Rho)y 0.2288962E-15 GRAD(Rho)z 0.1358438E-15 Laplacian 0.7555615E+00 (-1/4)Del**2(Rho)) -0.1888904E+00 Diamond 0.2347099E+01 Metallicity 0.6489446E+01 Ellipticity 0.1808655E-01 Gb(Abramov) 0.3302259E+00 Vb(Abramov) -0.4715614E+00 Hb(Abramov) -0.1413355E+00 Ex_ueg -0.8915447E-01 Ec_ueg -0.1203951E-01 Delta_ex -0.8853038E-01 Delta_ec 0.1909951E-01 Delta_et -0.2681608E+00 Pxc 0.7405155E+01 Qxc -0.4635218E+01 3,-1 22 3 -1 -3.444274 0.789181 -1.078996 Rho 0.2151970E+00 |GRAD(Rho)| 0.3565794E-11 GRAD(Rho)x -0.1934450E-11 GRAD(Rho)y 0.1206020E-11 GRAD(Rho)z 0.2741953E-11 Laplacian 0.7833777E+00 (-1/4)Del**2(Rho)) -0.1958444E+00 Diamond 0.2443207E+01 Metallicity 0.6797807E+01 Ellipticity 0.5964368E-02 Gb(Abramov) 0.3524484E+00 Vb(Abramov) -0.5090523E+00 Hb(Abramov) -0.1566040E+00 Ex_ueg -0.9524303E-01 Ec_ueg -0.1274143E-01 Delta_ex -0.9208824E-01 Delta_ec 0.1800729E-01 Delta_et -0.2486881E+00 Pxc 0.7475068E+01 Qxc -0.5113944E+01 3,-1 23 3 +1 -1.979452 -0.874290 -1.242417 Rho 0.3781451E-01 |GRAD(Rho)| 0.1801762E-14 GRAD(Rho)x -0.9817920E-15 GRAD(Rho)y -0.1306526E-14 GRAD(Rho)z -0.7585654E-15 Laplacian 0.1726470E+00 (-1/4)Del**2(Rho)) -0.4316175E-01 Diamond 0.4194002E-01 Metallicity 0.1700402E+01 Ellipticity -0.8835627E+01 Gb(Abramov) 0.4100655E-01 Vb(Abramov) -0.3885135E-01 Hb(Abramov) 0.2155197E-02 Ex_ueg -0.9374101E-02 Ec_ueg -0.1753301E-02 Delta_ex -0.1213416E-01 Delta_ec 0.3152314E-02 Delta_et -0.3069939E-01 Pxc 0.5346545E+01 Qxc -0.3849286E+01 3,+1 24 3 -1 -1.651316 -3.284282 -1.324952 Rho 0.2049341E+00 |GRAD(Rho)| 0.1259005E-13 GRAD(Rho)x 0.3642526E-14 GRAD(Rho)y 0.1038178E-13 GRAD(Rho)z 0.6120457E-14 Laplacian 0.7812183E+00 (-1/4)Del**2(Rho)) -0.1953046E+00 Diamond 0.2279815E+01 Metallicity 0.6283445E+01 Ellipticity 0.5410187E-02 Gb(Abramov) 0.3347340E+00 Vb(Abramov) -0.4741634E+00 Hb(Abramov) -0.1394294E+00 Ex_ueg -0.8923544E-01 Ec_ueg -0.1204889E-01 Delta_ex -0.9057349E-01 Delta_ec 0.1799684E-01 Delta_et -0.2469479E+00 Pxc 0.7406115E+01 Qxc -0.5032744E+01 3,-1 25 3 -1 -0.648365 0.239014 0.068692 Rho 0.1538730E+00 |GRAD(Rho)| 0.1417220E-14 GRAD(Rho)x 0.9215150E-15 GRAD(Rho)y 0.7730612E-15 GRAD(Rho)z 0.7494654E-15 Laplacian 0.3049881E+00 (-1/4)Del**2(Rho)) -0.7624702E-01 Diamond 0.7226229E+00 Metallicity 0.9983153E+01 Ellipticity 0.3307618E-01 Gb(Abramov) 0.1776956E+00 Vb(Abramov) -0.2791442E+00 Hb(Abramov) -0.1014486E+00 Ex_ueg -0.6089781E-01 Ec_ueg -0.8691902E-02 Delta_ex -0.3378085E-01 Delta_ec 0.9156416E-02 Delta_et -0.1258277E+00 Pxc 0.7006270E+01 Qxc -0.3689309E+01 3,-1 26 3 -1 -1.345021 -1.329610 -0.651189 Rho 0.7235136E-01 |GRAD(Rho)| 0.9469462E-16 GRAD(Rho)x 0.1110661E-16 GRAD(Rho)y -0.9282803E-16 GRAD(Rho)z -0.1505559E-16 Laplacian 0.2812689E+00 (-1/4)Del**2(Rho)) -0.7031723E-01 Diamond 0.2309338E+00 Metallicity 0.3077768E+01 Ellipticity 0.6416511E-01 Gb(Abramov) 0.8294818E-01 Vb(Abramov) -0.9557913E-01 Hb(Abramov) -0.1263095E-01 Ex_ueg -0.2226626E-01 Ec_ueg -0.3683314E-02 Delta_ex -0.2531709E-01 Delta_ec 0.8135744E-02 Delta_et -0.9404220E-01 Pxc 0.6045171E+01 Qxc -0.3111834E+01 3,-1 27 3 -1 -1.665113 -2.659756 0.039300 Rho 0.2152447E+00 |GRAD(Rho)| 0.3181610E-15 GRAD(Rho)x -0.3794708E-16 GRAD(Rho)y 0.1640262E-15 GRAD(Rho)z 0.2699663E-15 Laplacian 0.7836449E+00 (-1/4)Del**2(Rho)) -0.1959112E+00 Diamond 0.2444546E+01 Metallicity 0.6798003E+01 Ellipticity 0.5933729E-02 Gb(Abramov) 0.3525750E+00 Vb(Abramov) -0.5092387E+00 Hb(Abramov) -0.1566638E+00 Ex_ueg -0.9527121E-01 Ec_ueg -0.1274466E-01 Delta_ex -0.9212402E-01 Delta_ec 0.1801070E-01 Delta_et -0.2487327E+00 Pxc 0.7475382E+01 Qxc -0.5114962E+01 3,-1 28 3 -1 -0.043926 0.212124 0.911519 Rho 0.2047617E+00 |GRAD(Rho)| 0.6643317E-16 GRAD(Rho)x 0.2230736E-16 GRAD(Rho)y -0.6083435E-16 GRAD(Rho)z -0.1466046E-16 Laplacian 0.7553439E+00 (-1/4)Del**2(Rho)) -0.1888360E+00 Diamond 0.2345464E+01 Metallicity 0.6489579E+01 Ellipticity 0.1752515E-01 Gb(Abramov) 0.3301349E+00 Vb(Abramov) -0.4714339E+00 Hb(Abramov) -0.1412990E+00 Ex_ueg -0.8913539E-01 Ec_ueg -0.1203731E-01 Delta_ex -0.8849797E-01 Delta_ec 0.1908887E-01 Delta_et -0.2679875E+00 Pxc 0.7404928E+01 Qxc -0.4636102E+01 3,-1 29 3 -1 -2.062501 -1.931611 -1.487916 Rho 0.1309518E+00 |GRAD(Rho)| 0.1298467E-15 GRAD(Rho)x 0.1215391E-15 GRAD(Rho)y 0.3995285E-16 GRAD(Rho)z 0.2218549E-16 Laplacian 0.4844463E+00 (-1/4)Del**2(Rho)) -0.1211116E+00 Diamond 0.8392964E+00 Metallicity 0.4803450E+01 Ellipticity 0.7963630E-01 Gb(Abramov) 0.1777000E+00 Vb(Abramov) -0.2342883E+00 Hb(Abramov) -0.5658838E-01 Ex_ueg -0.4911344E-01 Ec_ueg -0.7235547E-02 Delta_ex -0.5039597E-01 Delta_ec 0.1281914E-01 Delta_et -0.1674133E+00 Pxc 0.6787799E+01 Qxc -0.3931308E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 27 22 20 16 15 21 28 25 29 24 17 26 18 19 1 2 3 4 5 6 7 7 8 8 8 8 9 9 8 9 9 7 9 7 13 14 10 11 12 14 10 14 1.785630 1.785734 1.785307 1.550877 1.803783 1.551936 1.551999 1.682062 1.985081 1.803844 1.785400 2.221462 1.985531 2.220030 1.785659 1.785763 1.785320 1.550944 1.803842 1.551996 1.552059 1.682069 1.985733 1.803904 1.785413 2.222274 1.986184 2.220847 23 23 23 21 22 20 21 21 23 22 23 25 23 25 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O O P W W O O O O O -0.9465 -0.9466 -0.9386 -1.0397 -0.9504 -1.0323 1.5676 2.1506 2.1510 -1.0531 -0.9505 -0.9384 -1.0320 -1.0410 1.9423 1.9423 1.9428 1.8843 1.9339 1.8849 2.7481 2.1495 2.1494 1.9254 1.9340 1.9428 1.8850 1.8899 4.9756 4.9757 4.9669 5.1249 4.9904 5.1163 7.8649 6.1830 6.1829 5.0963 4.9904 4.9666 5.1158 5.1164 0.0286 0.0286 0.0289 0.0306 0.0261 0.0312 0.8194 3.4898 3.4896 0.0313 0.0261 0.0289 0.0312 0.0346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0271 14.0271 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O O P W W O O O O O -1.012091 -1.012150 -1.011594 -1.141043 -1.044846 -1.142790 1.940791 2.372916 2.373274 -1.070453 -1.044817 -1.011611 -1.142468 -1.053118 -0.914421 -0.914421 -0.909735 -1.099909 -0.986785 -1.113758 1.657774 1.919570 1.919958 -0.867646 -0.986700 -0.909724 -1.113576 -0.680627 -0.918747 -0.932339 -0.912405 -1.104816 -1.016410 -1.102872 1.623803 2.006698 2.048177 -0.941989 -1.005110 -0.904156 -1.110111 -0.729725 32.75964574 8.41479241 14.63020340 36.85167529 -24.01530411 -11.36992040 -61.44506802 -6.24893292 -12.41561225 30.26423703 -89.6902 106.8465 26.9703 -129.2454 -43.6767 -128.7955 Feb14-2024 14:27:17 Nodes: 1 Procs: 1 Feb14-2024 14:27:17 Nodes: 1 Procs: 1 0 Feb14-2024 14:27:18 Nodes: 1 Procs: 1 Feb14-2024 14:27:19 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Feb14-2024 14:27:20 Nodes: 1 Procs: 1 Feb14-2024 14:27:21 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb14-2024 14:27:22 Nodes: 1 Procs: 28 *** (NO TITLE) *** -5 -4.73282880 -4.73319497 -4.73320998 -4.73313890 -4.73312692 -4.73314462 -4.73316265 -4.73314931 GEOMETRY CONVERGED