ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 05:26:47 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 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 Mar05-2024 05:26:47 Nodes: 1 Procs: 1 Mar05-2024 05:26:47 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 05:26:48 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.63 0.02 0.70 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Mar05-2024 05:26:47 Nodes: 1 Procs: 1 Mar05-2024 05:26:47 Nodes: 1 Procs: 1 0 Mar05-2024 05:26:48 Nodes: 1 Procs: 1 Mar05-2024 05:26:48 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 05:26:49 Hydrogen (TZP) kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.01 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 Mar05-2024 05:26:47 Nodes: 1 Procs: 1 Mar05-2024 05:26:47 Nodes: 1 Procs: 1 0 Mar05-2024 05:26:48 Nodes: 1 Procs: 1 Mar05-2024 05:26:48 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Mar05-2024 05:26:49 Nodes: 1 Procs: 1 Mar05-2024 05:26:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 05:26:50 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 138.9192 AuxInfo=1/0/N:1,5,2,3,4/E:(3,4,5)/CRV:1.4,3.1,4.1,5.1/rA:6nAs4O1O1O1OH/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.As ADF 2019 Mar05-2024 05:26:48 1 1 Arsenic TZP 3p t21.O ADF 2019 Mar05-2024 05:26:49 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar05-2024 05:26:47 1 1 Hydrogen TZP 1 1 -1.47151017 0.26297652 0.00100000 F 0.13464055 0.00066667 F 0.26297652 0.13464055 0.12341758 0.01000000 F 0.06423967 0.00666667 F Cartesian 138.9192 AuxInfo=1/0/N:1,5,2,3,4/E:(3,4,5)/CRV:1.4,3.1,4.1,5.1/rA:6nAs4O1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2795,.178,1.004;.5184,1.5726,1.5173;.7193,-.9785,.2854;-1.3611,-.47,2.1267;-1.2983,.8184,-.3266;-1.8152,.0745,-.694; 2 2 -1.54306676 0.03847453 0.00100000 F 0.01704838 0.00066667 F 0.03847453 0.01704838 0.01833549 0.01000000 F 0.01051515 0.00666667 F Cartesian 138.9192 AuxInfo=1/0/N:1,5,2,3,4/E:(3,4,5)/CRV:1.4,3.1,4.1,5.1/rA:6nAs4O1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2755,.1732,1.0098;.5228,1.5776,1.5209;.7339,-.9893,.2922;-1.3583,-.4776,2.1446;-1.3126,.8298,-.345;-1.8266,.0811,-.7098; 3 3 -1.54482716 0.02092564 0.00100000 F 0.00934605 0.00066667 F 0.02092564 0.00934605 0.01678408 0.01000000 F 0.00805337 0.00666667 F Cartesian 138.9192 AuxInfo=1/0/N:1,5,2,3,4/E:(3,4,5)/CRV:1.4,3.1,4.1,5.1/rA:6nAs4O1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2669,.1681,1.0208;.527,1.5846,1.5235;.7411,-.9975,.2914;-1.3618,-.4828,2.1536;-1.3256,.8418,-.3618;-1.8301,.0806,-.7148; 4 4 -1.54558105 0.00628496 0.00100000 F 0.00316606 0.00066667 F 0.00628496 0.00316606 0.00622185 0.01000000 T 0.00287797 0.00666667 T Cartesian 138.9192 AuxInfo=1/0/N:1,5,2,3,4/E:(3,4,5)/CRV:1.4,3.1,4.1,5.1/rA:6nAs4O1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2643,.168,1.0241;.5294,1.5836,1.5263;.7392,-.9967,.2907;-1.3616,-.4824,2.1527;-1.3309,.846,-.368;-1.828,.0763,-.7131; 5 5 -1.54565058 0.00259447 0.00100000 F 0.00139550 0.00066667 F 0.00259447 0.00139550 0.00451070 0.01000000 T 0.00241736 0.00666667 T Cartesian 138.9192 AuxInfo=1/0/N:1,5,2,3,4/E:(3,4,5)/CRV:1.4,3.1,4.1,5.1/rA:6nAs4O1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.264,.1691,1.0247;.5305,1.5806,1.5283;.7355,-.9936,.2893;-1.3611,-.48,2.1497;-1.3328,.8471,-.3693;-1.8243,.0718,-.71; 6 6 CONVERGED -1.54564774 0.00066291 0.00100000 T 0.00028428 0.00066667 T 0.00066291 0.00028428 0.00158433 0.01000000 T 0.00059871 0.00666667 T NOSYM -2 As O O O O H 74.92159600 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 68.60 29.71 103.57 0.557424 86.670 248.970 265.316 308.113 317.761 318.730 494.226 753.149 794.465 801.934 959.202 3643.327 As O O O O H 0.006 -0.001 -0.005 0.019 -0.004 -0.016 0.049 0.008 0.043 -0.041 -0.009 -0.053 -0.007 0.000 0.007 -0.732 0.176 0.651 0.024 0.043 0.015 0.206 -0.162 0.290 0.000 0.177 -0.232 -0.166 0.224 -0.066 -0.157 -0.398 -0.077 0.046 -0.659 0.228 0.018 -0.004 -0.014 0.176 -0.044 -0.151 0.199 0.014 0.203 -0.190 -0.009 -0.221 -0.304 0.068 0.267 0.575 -0.149 -0.507 0.133 0.093 0.131 -0.051 0.298 -0.155 -0.444 -0.227 -0.153 -0.169 -0.306 -0.392 0.027 -0.176 0.070 0.191 -0.372 0.286 0.117 -0.198 0.066 -0.413 0.186 -0.167 0.126 0.105 -0.396 -0.341 0.497 0.017 0.083 0.122 0.235 -0.012 0.293 -0.006 -0.143 -0.030 0.184 0.378 -0.068 -0.523 0.129 0.465 -0.226 -0.151 -0.238 0.054 0.307 -0.023 -0.161 0.125 0.077 -0.123 0.100 -0.057 0.129 0.011 0.015 0.008 0.011 -0.019 -0.003 -0.009 -0.015 0.015 -0.458 0.278 -0.596 -0.355 0.135 -0.427 0.043 -0.042 0.055 -0.242 -0.429 -0.154 -0.359 0.415 0.264 0.382 0.224 -0.393 0.020 -0.018 0.028 -0.022 0.047 -0.039 -0.175 0.054 0.162 -0.023 -0.040 -0.015 0.408 -0.474 -0.298 0.435 0.258 -0.448 0.001 0.001 -0.000 -0.017 -0.001 0.031 -0.091 -0.212 -0.026 0.379 0.666 0.244 -0.178 0.202 0.128 0.233 0.137 -0.243 -0.000 -0.024 0.006 -0.138 0.148 -0.191 0.007 0.012 0.004 0.004 -0.005 0.006 -0.002 -0.006 -0.006 -0.008 -0.005 -0.002 0.004 -0.073 0.024 -0.470 0.554 -0.682 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.032 0.049 0.022 -0.506 -0.783 -0.355 86.669516 248.970449 265.316310 308.113259 317.761187 318.729680 494.225635 753.148688 794.465203 801.934292 959.201701 3643.327293 5276.686378 138.771866 342.707243 1687.725232 1335.950243 1295.142815 1856.437553 252.297154 1850.940837 1739.578101 567.443259 52.010988 114.631962 8.660188 22.791101 130.343747 106.406756 103.470903 229.976618 47.628965 368.591646 349.671943 136.430180 47.497567 1.000000 298.150000 467.4383 476.8718 480.4798 1 NOSYM 298.15 40.719 26.174 12.558 79.452 0.889 0.889 15.014 16.792 2.981 2.981 14.121 20.082 138.9192 AuxInfo=1/0/N:1,5,2,3,4/E:(3,4,5)/CRV:1.4,3.1,4.1,5.1/rA:6nAs4O1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.264,.1691,1.0247;.5305,1.5806,1.5283;.7355,-.9936,.2893;-1.3611,-.48,2.1497;-1.3328,.8471,-.3693;-1.8243,.0718,-.71; 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 -8.662 -8.331 -7.913 -6.631 -5.934 -5.762 -5.753 -5.243 -5.092 -4.761 -0.431 1.117 2.009 2.274 2.299 3.801 5.208 5.380 6.572 6.704 A A A A A A A A A A A A A A A A A A A A 0.00000000005215 0.00003447372023 0.00001733593022 1 2 3 4 5 6 33 8 8 8 8 1 -0.264044 0.169053 1.024665 0.530495 1.580598 1.528334 0.735457 -0.993644 0.289309 -1.361121 -0.480048 2.149710 -1.332770 0.847108 -0.369312 -1.824306 0.071787 -0.709969 1 3 -3 -0.264044 0.169053 1.024665 Rho 0.4276109E+05 3,-3 2 3 -3 0.530495 1.580598 1.528334 Rho 0.3191174E+03 3,-3 3 3 -3 0.735457 -0.993644 0.289309 Rho 0.3191327E+03 3,-3 4 3 -3 -1.361121 -0.480048 2.149710 Rho 0.3191333E+03 3,-3 5 3 -3 -1.332770 0.847108 -0.369312 Rho 0.3189028E+03 3,-3 6 3 -3 -1.824306 0.071787 -0.709969 Rho 0.4770567E+00 3,-3 7 3 -1 0.219015 -0.393490 0.666839 Rho 0.1849356E+00 |GRAD(Rho)| 0.1288179E-12 GRAD(Rho)x -0.7050957E-13 GRAD(Rho)y 0.9126033E-13 GRAD(Rho)z 0.5739333E-13 Laplacian 0.4835158E+00 (-1/4)Del**2(Rho)) -0.1208790E+00 Diamond 0.1232244E+01 Metallicity 0.8555326E+01 Ellipticity 0.1268546E-01 Gb(Abramov) 0.2529458E+00 Vb(Abramov) -0.3850126E+00 Hb(Abramov) -0.1320668E+00 Ex_ueg -0.7781781E-01 Ec_ueg -0.1071628E-01 Delta_ex -0.5449715E-01 Delta_ec 0.1125285E-01 Delta_et -0.1524523E+00 Pxc 0.7261646E+01 Qxc -0.4842965E+01 3,-1 8 3 -1 0.119801 0.853535 1.267293 Rho 0.1867817E+00 |GRAD(Rho)| 0.4583906E-15 GRAD(Rho)x -0.1908196E-15 GRAD(Rho)y -0.3781697E-15 GRAD(Rho)z -0.1752071E-15 Laplacian 0.4897675E+00 (-1/4)Del**2(Rho)) -0.1224419E+00 Diamond 0.1268655E+01 Metallicity 0.8587110E+01 Ellipticity 0.8185093E-02 Gb(Abramov) 0.2568649E+00 Vb(Abramov) -0.3912879E+00 Hb(Abramov) -0.1344230E+00 Ex_ueg -0.7885528E-01 Ec_ueg -0.1083835E-01 Delta_ex -0.5538220E-01 Delta_ec 0.1144073E-01 Delta_et -0.1553699E+00 Pxc 0.7275581E+01 Qxc -0.4840791E+01 3,-1 9 3 -1 -0.796784 -0.144656 1.568168 Rho 0.1850244E+00 |GRAD(Rho)| 0.7711231E-16 GRAD(Rho)x 0.7632783E-16 GRAD(Rho)y -0.1040834E-16 GRAD(Rho)z -0.3469447E-17 Laplacian 0.4844105E+00 (-1/4)Del**2(Rho)) -0.1211026E+00 Diamond 0.1235011E+01 Metallicity 0.8546363E+01 Ellipticity 0.1253335E-01 Gb(Abramov) 0.2532329E+00 Vb(Abramov) -0.3853632E+00 Hb(Abramov) -0.1321303E+00 Ex_ueg -0.7786766E-01 Ec_ueg -0.1072215E-01 Delta_ex -0.5460295E-01 Delta_ec 0.1126918E-01 Delta_et -0.1526704E+00 Pxc 0.7262320E+01 Qxc -0.4845337E+01 3,-1 10 3 -1 -0.781920 0.477293 0.354874 Rho 0.1235946E+00 |GRAD(Rho)| 0.4104991E-14 GRAD(Rho)x 0.2439021E-14 GRAD(Rho)y -0.1183081E-14 GRAD(Rho)z 0.3082604E-14 Laplacian 0.2533033E+00 (-1/4)Del**2(Rho)) -0.6332583E-01 Diamond 0.4134856E+00 Metallicity 0.8342660E+01 Ellipticity 0.5952688E-01 Gb(Abramov) 0.1302682E+00 Vb(Abramov) -0.1972106E+00 Hb(Abramov) -0.6694236E-01 Ex_ueg -0.4546922E-01 Ec_ueg -0.6775292E-02 Delta_ex -0.2604051E-01 Delta_ec 0.6889475E-02 Delta_et -0.8926865E-01 Pxc 0.6711035E+01 Qxc -0.3779753E+01 3,-1 11 3 -1 -1.708986 0.249661 -0.628933 Rho 0.3372870E+00 |GRAD(Rho)| 0.3553774E-13 GRAD(Rho)x 0.2496437E-13 GRAD(Rho)y 0.1601155E-13 GRAD(Rho)z 0.1957912E-13 Laplacian -0.1638166E+01 (-1/4)Del**2(Rho)) 0.4095415E+00 Diamond 0.6210204E+01 Metallicity -0.6874714E+01 Ellipticity 0.1747769E-01 Gb(Abramov) 0.1962191E+00 Vb(Abramov) -0.8019797E+00 Hb(Abramov) -0.6057606E+00 Ex_ueg -0.1734009E+00 Ec_ueg -0.2142466E-01 Delta_ex 0.1661535E+00 Delta_ec 0.5783692E-01 Delta_et -0.1400254E+01 Pxc 0.8093518E+01 Qxc 0.2872793E+01 3,-1 1 2 3 4 5 8 7 9 10 11 1 1 1 1 5 2 3 4 5 6 1.696300 1.700475 1.700187 1.882845 0.979172 1.696312 1.700488 1.700201 1.883242 0.979281 21 21 21 22 16 1 2 3 4 5 6 As O O O O H 1.5366 -1.0254 -1.0171 -1.0168 -0.8102 0.3329 1.0480 1.9340 1.9314 1.9315 1.8872 0.5710 1.8198 5.0655 5.0601 5.0596 4.8902 0.0961 10.5955 0.0259 0.0256 0.0257 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 As O O O O H 2.193496 -1.181453 -1.186346 -1.186105 -0.694875 0.055282 1.722249 -1.068426 -1.088013 -1.088009 -0.855540 0.377739 2.905843 -1.378366 -1.397893 -1.430450 -1.055350 0.356216 0.52951997 -2.36236391 -11.88372876 12.12782601 7.29110846 0.70901695 8.32730386 0.23756219 -2.73901598 -7.52867065 -26.9510 41.0044 1.7898 -47.8601 -10.0424 -42.0592 Mar05-2024 05:26:47 Nodes: 1 Procs: 1 Mar05-2024 05:26:47 Nodes: 1 Procs: 1 0 Mar05-2024 05:26:48 Nodes: 1 Procs: 1 Mar05-2024 05:26:48 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Mar05-2024 05:26:49 Nodes: 1 Procs: 1 Mar05-2024 05:26:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 05:26:50 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -1.47151017 -1.54306676 -1.54482716 -1.54558105 -1.54565058 -1.54564774 GEOMETRY CONVERGED