ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 18:42:27 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.31 0.03 0.37 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 Oct30-2023 18:42:27 Nodes: 1 Procs: 1 Oct30-2023 18:42:27 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 18:42:27 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.54 0.02 0.62 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 Oct30-2023 18:42:27 Nodes: 1 Procs: 1 Oct30-2023 18:42:27 Nodes: 1 Procs: 1 0 Oct30-2023 18:42:27 Nodes: 1 Procs: 1 Oct30-2023 18:42:28 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 18:42:28 Hydrogen (TZP) 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) 0.42 0.02 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 Oct30-2023 18:42:27 Nodes: 1 Procs: 1 Oct30-2023 18:42:27 Nodes: 1 Procs: 1 0 Oct30-2023 18:42:27 Nodes: 1 Procs: 1 Oct30-2023 18:42:28 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Oct30-2023 18:42:28 Nodes: 1 Procs: 1 Oct30-2023 18:42:29 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 18:42:30 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 94.97136099999999 AuxInfo=1/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1,5.4/rA:6nP4O1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2846,.1787,.9966;.448,1.4491,1.4726;.6262,-.8808,.3344;-1.2806,-.4142,2.0201;-1.2561,.8057,-.2752;-1.7692,.0564,-.6358; PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.P ADF 2019 Oct30-2023 18:42:28 1 1 Phosphorus TZP 1s t21.O ADF 2019 Oct30-2023 18:42:29 1 1 Oxygen TZP 1s t21.H ADF 2019 Oct30-2023 18:42:27 1 1 Hydrogen TZP 1 1 -1.70336271 0.00019622 0.00100000 T 0.00009299 0.00066667 T 0.00019622 0.00009299 0.00032908 0.01000000 T 0.00018963 0.00666667 T Cartesian 94.97136099999999 AuxInfo=1/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1,5.4/rA:6nP4O1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2845,.1788,.9966;.448,1.4493,1.4726;.626,-.8811,.3346;-1.2804,-.4143,2.0199;-1.2564,.8058,-.2749;-1.769,.0563,-.6361; 2 2 CONVERGED -1.70336267 0.00005403 0.00100000 T 0.00002668 0.00066667 T 0.00005403 0.00002668 0.00043254 0.01000000 T 0.00020024 0.00666667 T NOSYM -2 P O O O O H 30.97376100 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 48.91 23.53 76.21 0.654616 155.009 334.619 355.190 450.126 464.640 471.539 638.333 910.685 988.335 1049.520 1082.698 3658.974 P O O O O H 0.008 -0.001 -0.007 0.022 -0.006 -0.017 0.053 0.008 0.042 -0.039 -0.010 -0.057 -0.006 -0.001 0.004 -0.728 0.180 0.653 -0.024 -0.045 -0.016 -0.197 0.161 -0.296 -0.031 -0.212 0.235 0.147 -0.268 0.025 0.131 0.363 0.083 -0.050 0.650 -0.261 0.017 -0.003 -0.013 0.201 -0.055 -0.157 0.204 0.030 0.186 -0.185 -0.012 -0.219 -0.289 0.053 0.247 0.582 -0.180 -0.504 -0.126 -0.199 -0.091 -0.105 -0.253 -0.043 0.364 0.165 -0.011 0.003 0.258 0.307 -0.001 0.183 -0.050 -0.250 0.524 -0.407 -0.262 0.054 0.245 0.409 -0.096 -0.385 -0.043 0.459 -0.034 -0.132 -0.400 0.155 0.267 -0.066 -0.207 0.081 -0.007 -0.064 -0.147 0.201 -0.198 0.243 -0.216 0.295 -0.024 -0.051 0.420 0.381 -0.189 0.065 -0.303 0.073 -0.382 -0.204 -0.080 -0.223 -0.265 0.154 -0.342 -0.014 -0.121 0.018 -0.035 0.070 0.101 0.118 0.032 -0.035 0.427 -0.276 0.559 0.271 -0.041 0.310 -0.120 0.085 -0.158 0.267 0.444 0.179 0.338 -0.389 -0.236 -0.359 -0.219 0.380 -0.011 -0.004 -0.011 -0.055 0.046 -0.075 -0.005 -0.037 0.005 0.051 0.074 0.037 -0.035 0.028 0.014 0.025 0.014 -0.040 -0.001 -0.080 0.021 -0.447 0.579 -0.665 -0.393 0.102 0.350 0.009 -0.010 -0.013 0.357 -0.404 -0.263 0.386 0.218 -0.394 0.011 -0.003 -0.009 -0.014 0.002 0.016 -0.104 -0.246 -0.045 0.144 0.264 0.089 -0.071 0.104 0.065 0.100 0.065 -0.086 0.003 0.076 -0.018 0.397 -0.521 0.593 0.000 0.001 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.033 0.047 0.024 -0.530 -0.755 -0.380 155.008507 334.618888 355.189981 450.126041 464.639933 471.538723 638.333479 910.685191 988.335152 1049.520358 1082.698193 3658.974069 3328.069431 99.532140 190.383136 682.735568 610.974505 528.954476 2371.059383 573.993086 531.972868 2383.207595 2223.996349 44.382062 129.308174 8.348181 16.949904 77.030858 71.157010 62.519246 379.374489 131.024649 131.786764 626.946975 603.558752 40.704730 1.000000 298.150000 386.8788 394.5088 399.1439 1 NOSYM 298.15 39.595 25.613 8.036 73.244 0.889 0.889 16.613 18.390 2.981 2.981 11.519 17.481 94.97136099999999 AuxInfo=1/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1,5.4/rA:6nP4O1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2845,.1788,.9966;.448,1.4493,1.4726;.626,-.8811,.3346;-1.2804,-.4143,2.0199;-1.2564,.8058,-.2749;-1.769,.0563,-.6361; 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 -8.847 -8.458 -7.918 -6.831 -6.137 -6.064 -6.060 -5.124 -4.816 -4.309 0.290 1.879 2.162 2.165 4.274 4.639 5.967 6.319 6.833 7.355 A A A A A A A A A A A A A A A A A A A A 0.00000000004741 0.00005172895799 0.00002955900164 1 2 3 4 5 6 15 8 8 8 8 1 -0.284503 0.178818 0.996578 0.448005 1.449342 1.472579 0.625964 -0.881097 0.334620 -1.280363 -0.414268 2.019907 -1.256397 0.805754 -0.274854 -1.768994 0.056305 -0.636094 1 3 -3 -0.284503 0.178818 0.996578 Rho 0.2439705E+04 3,-3 2 3 -3 0.448005 1.449342 1.472579 Rho 0.3188315E+03 3,-3 3 3 -3 0.625964 -0.881097 0.334620 Rho 0.3188463E+03 3,-3 4 3 -3 -1.280363 -0.414268 2.019907 Rho 0.3188465E+03 3,-3 5 3 -3 -1.256397 0.805754 -0.274854 Rho 0.3187372E+03 3,-3 6 3 -3 -1.768994 0.056305 -0.636094 Rho 0.4790202E+00 3,-3 7 3 -1 0.083257 -0.250346 0.724382 Rho 0.2073800E+00 |GRAD(Rho)| 0.5541940E-15 GRAD(Rho)x -0.3031798E-15 GRAD(Rho)y 0.3609031E-15 GRAD(Rho)z 0.2914824E-15 Laplacian 0.7842241E+00 (-1/4)Del**2(Rho)) -0.1960560E+00 Diamond 0.2456724E+01 Metallicity 0.6384364E+01 Ellipticity 0.2844434E-01 Gb(Abramov) 0.3393195E+00 Vb(Abramov) -0.4825830E+00 Hb(Abramov) -0.1432635E+00 Ex_ueg -0.9065828E-01 Ec_ueg -0.1221340E-01 Delta_ex -0.9207413E-01 Delta_ec 0.1956849E-01 Delta_et -0.2744657E+00 Pxc 0.7422851E+01 Qxc -0.4705223E+01 3,-1 8 3 -1 0.011135 0.696578 1.187285 Rho 0.2093604E+00 |GRAD(Rho)| 0.6288606E-13 GRAD(Rho)x 0.1981967E-13 GRAD(Rho)y 0.5884288E-13 GRAD(Rho)z 0.9967612E-14 Laplacian 0.8003940E+00 (-1/4)Del**2(Rho)) -0.2000985E+00 Diamond 0.2554262E+01 Metallicity 0.6355262E+01 Ellipticity 0.1484979E-01 Gb(Abramov) 0.3453454E+00 Vb(Abramov) -0.4905923E+00 Hb(Abramov) -0.1452469E+00 Ex_ueg -0.9181444E-01 Ec_ueg -0.1234686E-01 Delta_ex -0.9431451E-01 Delta_ec 0.2012727E-01 Delta_et -0.2832684E+00 Pxc 0.7436261E+01 Qxc -0.4685906E+01 3,-1 9 3 -1 -0.680738 0.410916 0.484840 Rho 0.1448112E+00 |GRAD(Rho)| 0.2501546E-12 GRAD(Rho)x 0.1357730E-12 GRAD(Rho)y -0.1018914E-12 GRAD(Rho)z 0.1837421E-12 Laplacian 0.2260016E+00 (-1/4)Del**2(Rho)) -0.5650039E-01 Diamond 0.5280113E+00 Metallicity 0.1217602E+02 Ellipticity 0.5540748E-01 Gb(Abramov) 0.1523253E+00 Vb(Abramov) -0.2481501E+00 Hb(Abramov) -0.9582488E-01 Ex_ueg -0.5616357E-01 Ec_ueg -0.8112190E-02 Delta_ex -0.2499077E-01 Delta_ec 0.7442882E-02 Delta_et -0.1022188E+00 Pxc 0.6923355E+01 Qxc -0.3357674E+01 3,-1 10 3 -1 -0.691643 -0.060592 1.409451 Rho 0.2073520E+00 |GRAD(Rho)| 0.1451442E-14 GRAD(Rho)x 0.8853057E-15 GRAD(Rho)y 0.4181520E-15 GRAD(Rho)z -0.1071478E-14 Laplacian 0.7841679E+00 (-1/4)Del**2(Rho)) -0.1960420E+00 Diamond 0.2456364E+01 Metallicity 0.6383386E+01 Ellipticity 0.2838645E-01 Gb(Abramov) 0.3392632E+00 Vb(Abramov) -0.4824845E+00 Hb(Abramov) -0.1432213E+00 Ex_ueg -0.9064196E-01 Ec_ueg -0.1221152E-01 Delta_ex -0.9206576E-01 Delta_ec 0.1957027E-01 Delta_et -0.2744954E+00 Pxc 0.7422661E+01 Qxc -0.4704368E+01 3,-1 11 3 -1 -1.649040 0.227657 -0.550427 Rho 0.3390673E+00 |GRAD(Rho)| 0.4256162E-15 GRAD(Rho)x -0.4118693E-15 GRAD(Rho)y -0.1010968E-15 GRAD(Rho)z 0.3594808E-16 Laplacian -0.1657718E+01 (-1/4)Del**2(Rho)) 0.4144296E+00 Diamond 0.6331280E+01 Metallicity -0.6853499E+01 Ellipticity 0.1542853E-01 Gb(Abramov) 0.1970957E+00 Vb(Abramov) -0.8086211E+00 Hb(Abramov) -0.6115253E+00 Ex_ueg -0.1746223E+00 Ec_ueg -0.2155741E-01 Delta_ex 0.1684602E+00 Delta_ec 0.5857124E-01 Delta_et -0.1420913E+01 Pxc 0.8100339E+01 Qxc 0.2876160E+01 3,-1 1 2 3 4 5 8 7 10 9 11 1 1 1 1 5 2 3 4 5 6 1.541874 1.546144 1.546186 1.718769 0.977202 1.541931 1.546218 1.546262 1.719406 0.977344 20 19 19 22 17 1 2 3 4 5 6 P O O O O H 1.5608 -1.0286 -1.0206 -1.0207 -0.8281 0.3373 2.7646 1.8888 1.8861 1.8861 1.8653 0.5640 7.8531 5.1075 5.1023 5.1025 4.9225 0.0988 0.8215 0.0323 0.0321 0.0321 0.0403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 P O O O O H 1.930120 -1.114308 -1.121435 -1.121327 -0.639787 0.066737 1.641720 -1.056923 -1.076925 -1.077121 -0.817787 0.387035 2.408668 -1.287476 -1.254191 -1.290937 -0.881752 0.305686 0.51461447 -2.30702991 -11.90139521 12.13385442 7.21174244 0.70260475 7.90901739 0.56570591 -2.69318537 -7.77744834 -32.9993 33.5302 15.6029 -52.0944 -10.3903 -46.3509 Oct30-2023 18:42:27 Nodes: 1 Procs: 1 Oct30-2023 18:42:27 Nodes: 1 Procs: 1 0 Oct30-2023 18:42:27 Nodes: 1 Procs: 1 Oct30-2023 18:42:28 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Oct30-2023 18:42:28 Nodes: 1 Procs: 1 Oct30-2023 18:42:29 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct30-2023 18:42:30 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -1.70336271 -1.70336267 GEOMETRY CONVERGED