ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 18:45:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.01 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 18:45:21 Nodes: 1 Procs: 1 Oct30-2023 18:45:21 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 18:45:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.54 0.03 0.60 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 18:45:21 Nodes: 1 Procs: 1 Oct30-2023 18:45:21 Nodes: 1 Procs: 1 0 Oct30-2023 18:45:21 Nodes: 1 Procs: 1 Oct30-2023 18:45:22 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 18:45:22 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 18:45:21 Nodes: 1 Procs: 1 Oct30-2023 18:45:21 Nodes: 1 Procs: 1 0 Oct30-2023 18:45:21 Nodes: 1 Procs: 1 Oct30-2023 18:45:22 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Oct30-2023 18:45:22 Nodes: 1 Procs: 1 Oct30-2023 18:45:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 18:45:24 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 94.97136099999999 AuxInfo=1/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1,5.4/rA:8nP4OO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.2763,.1855,.9208;.3989,1.5295,1.4882;.6168,-.8397,.32;-1.0079,-.3898,2.2289;-1.4158,.7834,-.0541;.9124,1.9967,.795;-1.6949,.2193,2.5745;-1.7557,.0877,-.657; 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 18:45:22 1 1 Phosphorus TZP 1s t21.O ADF 2019 Oct30-2023 18:45:23 1 1 Oxygen TZP 1s t21.H ADF 2019 Oct30-2023 18:45:21 1 1 Hydrogen TZP 1 1 -1.70205428 0.00032211 0.00100000 T 0.00016854 0.00066667 T 0.00032211 0.00016854 0.00087201 0.01000000 T 0.00031423 0.00666667 T Cartesian 94.97136099999999 AuxInfo=1/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1,5.4/rA:8nP4OO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.2764,.1855,.921;.3988,1.5296,1.4877;.6165,-.8398,.3199;-1.0082,-.3898,2.229;-1.4153,.7835,-.0543;.9126,1.9972,.7947;-1.6952,.2188,2.5754;-1.7553,.0879,-.6572; 2 2 CONVERGED -1.70205521 0.00018756 0.00100000 T 0.00008229 0.00066667 T 0.00018756 0.00008229 0.00067068 0.01000000 T 0.00025759 0.00666667 T NOSYM 0 P O O O O H H H 30.97376100 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.00782500 80.64 32.70 119.24 1.247819 67.085 201.792 237.722 336.039 349.011 409.293 420.076 432.552 787.791 853.681 870.114 997.297 1021.568 1032.473 1238.288 3622.481 3623.270 3628.147 P O O O O H H H -0.001 -0.000 0.000 -0.008 -0.010 0.034 -0.044 -0.034 -0.007 0.024 -0.002 0.011 0.024 0.002 -0.028 -0.598 0.397 -0.130 0.332 0.192 0.285 0.348 0.098 -0.320 0.001 -0.002 -0.002 -0.050 0.023 -0.010 0.001 -0.019 0.027 -0.007 -0.053 -0.028 0.059 0.044 -0.042 0.006 0.005 0.020 0.471 0.241 0.408 -0.538 -0.122 0.484 -0.004 0.009 0.002 -0.029 0.004 0.043 -0.022 0.025 -0.051 -0.000 0.026 0.010 -0.020 -0.066 -0.027 0.557 -0.347 0.241 0.375 0.262 0.341 0.320 -0.025 -0.265 -0.021 -0.000 0.011 -0.215 0.114 -0.011 -0.176 -0.132 -0.001 0.251 -0.071 0.133 0.173 0.128 -0.131 0.314 -0.202 0.168 -0.353 -0.578 -0.179 0.157 0.171 -0.172 -0.017 -0.000 0.012 0.010 0.081 -0.191 0.056 -0.027 0.168 -0.039 -0.176 -0.090 -0.048 0.120 0.117 0.228 -0.264 -0.264 0.219 -0.098 0.284 0.383 0.411 -0.457 -0.122 0.091 0.133 0.264 -0.019 -0.077 -0.101 0.212 -0.014 -0.012 -0.202 0.064 0.087 -0.102 -0.232 -0.050 -0.131 -0.393 -0.118 -0.468 0.324 0.129 -0.416 0.099 0.173 0.175 0.025 0.060 0.226 0.084 -0.279 -0.216 0.018 -0.059 -0.125 -0.257 -0.068 -0.200 0.086 0.110 0.333 0.186 -0.099 -0.227 -0.170 0.167 -0.500 0.298 -0.115 0.133 -0.209 0.144 -0.184 0.208 0.045 -0.068 0.381 0.293 -0.005 -0.063 -0.263 0.015 -0.154 0.188 0.140 0.465 0.135 -0.319 0.152 -0.258 -0.050 -0.095 -0.119 0.095 0.021 -0.186 -0.355 -0.146 -0.173 0.201 0.121 0.199 0.189 -0.368 0.381 -0.194 0.333 -0.138 -0.200 0.024 0.088 -0.209 0.041 0.209 0.020 0.220 -0.241 -0.151 -0.125 0.212 0.411 0.218 0.023 -0.022 -0.017 0.048 0.050 -0.084 0.206 -0.164 0.153 0.026 -0.102 -0.292 0.021 -0.074 0.069 -0.408 0.469 -0.207 0.006 0.164 -0.261 -0.009 -0.065 -0.081 -0.007 0.010 0.014 -0.203 -0.185 0.365 0.204 -0.126 0.173 0.200 0.510 0.480 -0.119 0.084 0.096 -0.027 0.185 -0.040 0.011 -0.008 0.023 0.005 -0.005 -0.032 0.026 -0.022 -0.029 -0.027 0.059 -0.022 -0.007 -0.018 -0.009 0.105 0.333 0.288 -0.194 -0.518 0.607 -0.212 0.214 -0.145 0.027 0.003 0.040 0.007 -0.012 -0.018 -0.048 0.041 0.020 0.019 -0.034 -0.006 -0.006 -0.059 -0.035 0.062 0.127 0.124 0.105 0.268 -0.338 -0.540 0.550 -0.400 0.045 0.050 -0.021 -0.030 -0.023 0.060 0.004 -0.021 -0.009 -0.022 0.017 0.020 -0.002 -0.032 -0.003 -0.252 -0.622 -0.544 -0.087 -0.200 0.248 -0.249 0.224 -0.142 0.231 -0.274 -0.172 0.016 0.062 0.036 -0.370 0.428 0.249 -0.046 0.032 0.037 -0.045 0.046 -0.019 -0.025 -0.036 -0.066 -0.152 -0.375 0.457 0.145 -0.177 0.116 -0.000 0.001 0.001 -0.006 -0.006 0.007 0.000 -0.000 -0.000 -0.037 0.031 0.020 0.012 0.022 0.020 0.099 0.093 -0.128 0.591 -0.508 -0.308 -0.183 -0.353 -0.319 0.001 0.001 -0.000 0.029 0.028 -0.038 -0.000 -0.000 -0.000 0.003 -0.003 -0.002 0.010 0.019 0.018 -0.469 -0.437 0.611 -0.056 0.048 0.029 -0.164 -0.314 -0.284 -0.000 0.000 -0.000 0.014 0.014 -0.018 0.001 -0.001 -0.000 -0.024 0.019 0.013 -0.017 -0.031 -0.029 -0.223 -0.208 0.290 0.378 -0.324 -0.198 0.262 0.505 0.456 67.085352 201.792458 237.722162 336.038906 349.010569 409.292756 420.076389 432.552055 787.791119 853.681073 870.114035 997.296994 1021.567524 1032.472715 1238.287992 3622.481230 3623.270132 3628.146963 5450.646783 2508.844154 4729.985117 147.635635 328.146389 726.858292 763.090834 381.866095 266.869457 2170.184062 1893.528860 699.582006 459.202535 259.652344 1473.707083 262.983614 289.717247 108.690628 91.654504 126.898557 281.843170 12.435373 28.706767 74.569611 80.349389 41.402594 52.697259 464.376563 412.977293 174.880429 117.584324 67.196848 457.415527 238.788223 263.119560 98.845076 1.000000 298.150000 402.2611 407.5399 423.2379 1 NOSYM 298.15 39.657 25.743 14.087 79.486 0.889 0.889 31.157 32.934 2.981 2.981 16.085 22.047 94.97136099999999 AuxInfo=1/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1,5.4/rA:8nP4OO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.2764,.1855,.921;.3988,1.5296,1.4877;.6165,-.8398,.3199;-1.0082,-.3898,2.229;-1.4153,.7835,-.0543;.9126,1.9972,.7947;-1.6952,.2188,2.5754;-1.7553,.0879,-.6572; 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 -13.848 -11.488 -11.137 -10.196 -9.686 -9.208 -9.067 -8.280 -7.571 -7.384 -0.907 0.456 0.519 1.492 2.178 2.410 2.513 3.056 3.196 3.600 A A A A A A A A A A A A A A A A A A A A 0.00000000004797 0.00006163605712 0.00004139973848 1 2 3 4 5 6 7 8 15 8 8 8 8 1 1 1 -0.276437 0.185464 0.920997 0.398789 1.529606 1.487724 0.616495 -0.839845 0.319902 -1.008160 -0.389850 2.229039 -1.415305 0.783540 -0.054294 0.912600 1.997161 0.794714 -1.695161 0.218768 2.575411 -1.755340 0.087903 -0.657178 1 3 -3 -0.276437 0.185464 0.920997 Rho 0.2439687E+04 3,-3 2 3 -3 0.398789 1.529606 1.487724 Rho 0.3186643E+03 3,-3 3 3 -3 0.616495 -0.839845 0.319902 Rho 0.3190277E+03 3,-3 4 3 -3 -1.008160 -0.389850 2.229039 Rho 0.3186599E+03 3,-3 5 3 -3 -1.415305 0.783540 -0.054294 Rho 0.3186906E+03 3,-3 6 3 -3 0.912600 1.997161 0.794714 Rho 0.4538160E+00 3,-3 7 3 -3 -1.695161 0.218768 2.575411 Rho 0.4551664E+00 3,-3 8 3 -3 -1.755340 0.087903 -0.657178 Rho 0.4541576E+00 3,-3 9 3 -1 -0.586308 -0.023688 1.447857 Rho 0.1842387E+00 |GRAD(Rho)| 0.3157022E-15 GRAD(Rho)x 0.1224180E-15 GRAD(Rho)y 0.1083571E-15 GRAD(Rho)z -0.2700749E-15 Laplacian 0.5101735E+00 (-1/4)Del**2(Rho)) -0.1275434E+00 Diamond 0.1543760E+01 Metallicity 0.8057432E+01 Ellipticity 0.8807331E-01 Gb(Abramov) 0.2563076E+00 Vb(Abramov) -0.3850719E+00 Hb(Abramov) -0.1287642E+00 Ex_ueg -0.7742708E-01 Ec_ueg -0.1067025E-01 Delta_ex -0.5933579E-01 Delta_ec 0.1525827E-01 Delta_et -0.2173843E+00 Pxc 0.7256353E+01 Qxc -0.3888762E+01 3,-1 10 3 -1 -0.738668 0.407474 0.523319 Rho 0.1812122E+00 |GRAD(Rho)| 0.1705043E-11 GRAD(Rho)x 0.1232592E-11 GRAD(Rho)y -0.5272618E-12 GRAD(Rho)z 0.1053510E-11 Laplacian 0.4848788E+00 (-1/4)Del**2(Rho)) -0.1212197E+00 Diamond 0.1415858E+01 Metallicity 0.8246932E+01 Ellipticity 0.1006080E+00 Gb(Abramov) 0.2474282E+00 Vb(Abramov) -0.3736368E+00 Hb(Abramov) -0.1262085E+00 Ex_ueg -0.7573588E-01 Ec_ueg -0.1047067E-01 Delta_ex -0.5599503E-01 Delta_ec 0.1424875E-01 Delta_et -0.2017134E+00 Pxc 0.7233149E+01 Qxc -0.3929820E+01 3,-1 11 3 -1 0.001562 0.730885 1.129119 Rho 0.1837343E+00 |GRAD(Rho)| 0.1855086E-15 GRAD(Rho)x -0.4063764E-16 GRAD(Rho)y 0.1789442E-15 GRAD(Rho)z 0.2722179E-16 Laplacian 0.5029924E+00 (-1/4)Del**2(Rho)) -0.1257481E+00 Diamond 0.1519372E+01 Metallicity 0.8135209E+01 Ellipticity 0.6906766E-01 Gb(Abramov) 0.2543299E+00 Vb(Abramov) -0.3829117E+00 Hb(Abramov) -0.1285818E+00 Ex_ueg -0.7714455E-01 Ec_ueg -0.1063695E-01 Delta_ex -0.5847968E-01 Delta_ec 0.1508520E-01 Delta_et -0.2149038E+00 Pxc 0.7252509E+01 Qxc -0.3876626E+01 3,-1 12 3 -1 0.089353 -0.235598 0.675839 Rho 0.2349147E+00 |GRAD(Rho)| 0.4282014E-15 GRAD(Rho)x 0.1204988E-15 GRAD(Rho)y -0.3473056E-15 GRAD(Rho)z -0.2195798E-15 Laplacian 0.1118232E+01 (-1/4)Del**2(Rho)) -0.2795581E+00 Diamond 0.3935555E+01 Metallicity 0.5511437E+01 Ellipticity 0.1875587E-01 Gb(Abramov) 0.4431665E+00 Vb(Abramov) -0.6067750E+00 Hb(Abramov) -0.1636084E+00 Ex_ueg -0.1070530E+00 Ec_ueg -0.1408829E-01 Delta_ex -0.1347979E+00 Delta_ec 0.2565449E-01 Delta_et -0.3584958E+00 Pxc 0.7598719E+01 Qxc -0.5254359E+01 3,-1 13 3 -1 -1.541300 0.087244 2.494545 Rho 0.3315182E+00 |GRAD(Rho)| 0.8935288E-15 GRAD(Rho)x -0.5227040E-17 GRAD(Rho)y -0.2392826E-16 GRAD(Rho)z -0.8931931E-15 Laplacian -0.1774415E+01 (-1/4)Del**2(Rho)) 0.4436037E+00 Diamond 0.6431180E+01 Metallicity -0.6166949E+01 Ellipticity 0.9625182E-02 Gb(Abramov) 0.1602111E+00 Vb(Abramov) -0.7640259E+00 Hb(Abramov) -0.6038148E+00 Ex_ueg -0.1694578E+00 Ec_ueg -0.2099575E-01 Delta_ex 0.1793037E+00 Delta_ec 0.6166998E-01 Delta_et -0.1486189E+01 Pxc 0.8071052E+01 Qxc 0.2907471E+01 3,-1 14 3 -1 -1.676951 0.238665 -0.521183 Rho 0.3314155E+00 |GRAD(Rho)| 0.3209539E-12 GRAD(Rho)x -0.2939199E-13 GRAD(Rho)y 0.1071251E-12 GRAD(Rho)z 0.3011174E-12 Laplacian -0.1783112E+01 (-1/4)Del**2(Rho)) 0.4457781E+00 Diamond 0.6437121E+01 Metallicity -0.6133700E+01 Ellipticity 0.1108935E-01 Gb(Abramov) 0.1585261E+00 Vb(Abramov) -0.7628302E+00 Hb(Abramov) -0.6043042E+00 Ex_ueg -0.1693878E+00 Ec_ueg -0.2098813E-01 Delta_ex 0.1802409E+00 Delta_ec 0.6182893E-01 Delta_et -0.1490369E+01 Pxc 0.8070647E+01 Qxc 0.2915155E+01 3,-1 15 3 -1 0.797102 1.889919 0.944740 Rho 0.3309630E+00 |GRAD(Rho)| 0.2960953E-13 GRAD(Rho)x -0.5263326E-14 GRAD(Rho)y -0.2693828E-13 GRAD(Rho)z 0.1110634E-13 Laplacian -0.1778662E+01 (-1/4)Del**2(Rho)) 0.4446654E+00 Diamond 0.6426179E+01 Metallicity -0.6135063E+01 Ellipticity 0.1022509E-01 Gb(Abramov) 0.1582314E+00 Vb(Abramov) -0.7611282E+00 Hb(Abramov) -0.6028968E+00 Ex_ueg -0.1690795E+00 Ec_ueg -0.2095458E-01 Delta_ex 0.1796408E+00 Delta_ec 0.6177112E-01 Delta_et -0.1487779E+01 Pxc 0.8068860E+01 Qxc 0.2908168E+01 3,-1 1 2 3 4 5 6 7 11 12 9 10 15 13 14 1 1 1 1 2 4 5 2 3 4 5 6 7 8 1.607428 1.486574 1.605422 1.614283 0.981261 0.980998 0.981328 1.608215 1.486589 1.606686 1.614956 0.981619 0.981373 0.981674 21 19 21 21 17 18 17 1 2 3 4 5 6 7 8 P O O O O H H H 1.8683 -0.6966 -0.8405 -0.7002 -0.6917 0.3558 0.3562 0.3488 2.6681 1.8632 1.9073 1.8644 1.8620 0.5573 0.5567 0.5635 7.6520 4.7917 4.8918 4.7939 4.7877 0.0869 0.0871 0.0877 0.8117 0.0417 0.0414 0.0419 0.0420 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 P O O O O H H H 2.032201 -0.513167 -0.913329 -0.517455 -0.518493 0.144654 0.144742 0.140848 1.590368 -0.657608 -0.838923 -0.689559 -0.657901 0.409754 0.442513 0.401357 -0.344704 -0.332104 -0.282661 -0.203974 -0.274420 0.515928 0.427992 0.493942 -3.23511369 3.34995148 -0.39299021 4.67360426 3.68244211 4.98494427 -3.50869470 -3.41482365 3.00585336 -0.26761846 -41.1869 35.0857 5.7787 -45.2409 -0.7518 -46.3153 Oct30-2023 18:45:21 Nodes: 1 Procs: 1 Oct30-2023 18:45:21 Nodes: 1 Procs: 1 0 Oct30-2023 18:45:21 Nodes: 1 Procs: 1 Oct30-2023 18:45:22 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Oct30-2023 18:45:22 Nodes: 1 Procs: 1 Oct30-2023 18:45:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct30-2023 18:45:24 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -1.70205428 -1.70205521 GEOMETRY CONVERGED