ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 07:53:47 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.03 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 Sep08-2020 07:53:47 Nodes: 1 Procs: 1 Sep08-2020 07:53:47 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 07:53:47 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.64 0.03 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 Sep08-2020 07:53:47 Nodes: 1 Procs: 1 Sep08-2020 07:53:47 Nodes: 1 Procs: 1 0 Sep08-2020 07:53:47 Nodes: 1 Procs: 1 Sep08-2020 07:53:48 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 07:53:49 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) 0.44 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 Sep08-2020 07:53:47 Nodes: 1 Procs: 1 Sep08-2020 07:53:47 Nodes: 1 Procs: 1 0 Sep08-2020 07:53:47 Nodes: 1 Procs: 1 Sep08-2020 07:53:48 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Sep08-2020 07:53:49 Nodes: 1 Procs: 1 Sep08-2020 07:53:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 07:53:50 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 114.93909999999998 AuxInfo=1/1/N:2;4;3;5;1/rA:7nVOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.2095,1.2488,2.7656;1.2738,-.3342,2.5638;-.6582,1.5993,1.3062;1.2749,2.7501,3.3028;-.9156,.9421,4.0541;1.5783,3.3091,2.5541;1.5555,-.5075,1.6386;/R:/0/N:2,4,3,5,1/E:(1,2)(3,4)/CRV:3.1,4.1 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.V ADF 2019 Sep08-2020 07:53:48 1 1 Vanadium TZP 2p t21.O ADF 2019 Sep08-2020 07:53:49 1 1 Oxygen TZP 1s t21.H ADF 2019 Sep08-2020 07:53:47 1 1 Hydrogen TZP 1 1 -1.84287052 0.09229567 0.00100000 F 0.04127803 0.00066667 F 0.09229567 0.04127803 0.06467603 0.01000000 F 0.03222306 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:2;4;3;5;1/rA:7nVOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.1965,1.2475,2.7709;1.2536,-.2974,2.5729;-.6031,1.5875,1.3528;1.256,2.7124,3.2942;-.8768,.9524,4.013;1.5565,3.2482,2.5334;1.5355,-.4428,1.648;/R:/0/N:2,4,3,5,1/E:(1,2)(3,4)/CRV:3.1,4.1 2 2 -1.85577474 0.01977271 0.00100000 F 0.01000957 0.00066667 F 0.01977271 0.01000957 0.03978420 0.01000000 F 0.01598698 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:2;4;3;5;1/rA:7nVOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.195,1.2458,2.7769;1.2453,-.2771,2.5787;-.5819,1.5832,1.3703;1.2495,2.6903,3.2899;-.8678,.9563,3.999;1.5486,3.2124,2.5188;1.5297,-.403,1.6516;/R:/0/N:2,4,3,5,1/E:(1,2)(3,4)/CRV:3.1,4.1 3 3 -1.85665117 0.01921847 0.00100000 F 0.00581666 0.00066667 F 0.01921847 0.00581666 0.00744987 0.01000000 T 0.00298750 0.00666667 T Cartesian 114.93909999999998 AuxInfo=1/1/N:2;4;3;5;1/rA:7nVOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.1964,1.2454,2.7783;1.2451,-.2744,2.5795;-.583,1.5843,1.3664;1.2504,2.6868,3.2889;-.8716,.9553,4.0036;1.5493,3.206,2.516;1.5315,-.3955,1.6524;/R:/0/N:2,4,3,5,1/E:(1,2)(3,4)/CRV:3.1,4.1 4 4 -1.85676752 0.00682518 0.00100000 F 0.00202746 0.00066667 F 0.00682518 0.00202746 0.01140179 0.01000000 F 0.00395176 0.00666667 T Cartesian 114.93909999999998 AuxInfo=1/1/N:2;4;3;5;1/rA:7nVOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.1962,1.2448,2.7801;1.2427,-.27,2.5806;-.5806,1.585,1.3655;1.2499,2.681,3.2873;-.8728,.9548,4.0063;1.5493,3.1964,2.5117;1.5335,-.3841,1.6536;/R:/0/N:2,4,3,5,1/E:(1,2)(3,4)/CRV:3.1,4.1 5 5 -1.85677771 0.00168339 0.00100000 F 0.00070527 0.00066667 F 0.00168339 0.00070527 0.00178188 0.01000000 T 0.00075302 0.00666667 T Cartesian 114.93909999999998 AuxInfo=1/1/N:2;4;3;5;1/rA:7nVOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.1961,1.2447,2.78;1.2421,-.2711,2.5802;-.5821,1.5855,1.3646;1.2502,2.6814,3.2871;-.8735,.9545,4.0076;1.5501,3.197,2.5118;1.5353,-.3843,1.654;/R:/0/N:2,4,3,5,1/E:(1,2)(3,4)/CRV:3.1,4.1 6 6 CONVERGED -1.85678304 0.00039533 0.00100000 T 0.00018793 0.00066667 T 0.00039533 0.00018793 0.00065713 0.01000000 T 0.00026214 0.00666667 T NOSYM -1 V O O O O H H 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 88.28 38.71 133.56 0.852747 208.737 210.293 246.808 273.917 292.317 307.470 333.813 628.038 631.719 708.204 714.379 932.084 936.653 3664.196 3667.111 V O O O O H H -0.025 -0.004 -0.008 0.014 0.005 0.154 -0.037 0.173 0.037 0.101 -0.057 -0.141 -0.019 -0.137 -0.035 -0.386 0.182 -0.169 0.692 0.301 0.330 0.091 -0.007 0.014 -0.253 -0.258 -0.012 0.118 0.099 0.031 -0.203 0.247 -0.054 0.094 -0.083 -0.007 -0.663 0.481 -0.075 -0.058 -0.181 0.040 0.027 0.042 -0.170 -0.062 -0.076 0.258 -0.274 -0.003 -0.050 -0.060 -0.051 0.283 0.277 0.008 -0.005 0.275 0.100 0.513 0.242 -0.313 0.383 -0.000 0.215 0.055 -0.328 0.058 -0.027 0.007 -0.439 -0.107 0.311 0.052 0.039 0.000 -0.405 -0.091 0.119 0.307 0.135 0.050 0.481 0.039 0.009 0.008 -0.007 0.051 0.025 0.049 -0.032 0.011 0.031 0.057 -0.018 -0.005 -0.039 -0.033 -0.049 -0.419 0.338 0.049 -0.642 -0.518 -0.101 0.005 -0.010 -0.004 0.003 -0.015 -0.064 -0.013 -0.073 -0.004 0.030 -0.055 0.057 -0.016 0.122 0.011 -0.657 0.537 0.188 0.342 0.307 0.002 -0.133 0.007 -0.027 -0.043 0.136 0.050 0.313 0.064 -0.290 -0.038 -0.152 -0.012 0.255 -0.075 0.339 -0.547 0.203 0.028 -0.453 -0.115 -0.048 0.212 -0.005 0.021 -0.341 0.462 0.062 0.006 -0.034 0.141 -0.346 -0.442 -0.154 0.032 0.031 -0.128 -0.216 -0.275 0.019 -0.214 0.234 0.140 -0.000 -0.330 -0.079 -0.331 0.513 0.042 0.001 0.026 0.007 0.332 0.471 0.192 -0.000 0.043 0.010 -0.063 0.051 -0.249 0.059 -0.077 0.246 0.003 -0.001 0.003 0.012 -0.029 0.043 -0.025 0.005 -0.023 0.013 0.007 0.052 0.037 0.011 -0.045 -0.381 -0.437 -0.410 -0.372 0.567 -0.164 -0.000 0.023 0.006 -0.005 0.014 -0.047 0.000 -0.018 -0.004 0.005 -0.009 0.047 -0.000 0.003 0.001 -0.374 -0.436 -0.398 0.379 -0.580 0.160 0.252 0.007 -0.034 -0.001 -0.024 0.016 -0.291 0.107 -0.445 -0.001 0.015 0.026 -0.496 -0.124 0.524 -0.103 -0.148 -0.141 -0.100 0.194 -0.058 -0.006 0.067 -0.281 0.001 -0.030 0.045 0.267 -0.125 0.517 0.000 0.006 0.053 -0.229 -0.070 0.298 -0.151 -0.344 -0.252 -0.151 0.421 -0.070 -0.000 -0.000 -0.000 0.013 -0.005 -0.040 0.000 0.000 0.000 -0.014 -0.025 0.036 0.000 0.000 -0.000 0.229 0.394 -0.574 -0.207 0.088 0.639 -0.000 -0.000 0.000 -0.014 0.006 0.043 0.000 -0.000 0.000 -0.013 -0.023 0.033 0.000 0.000 -0.001 0.211 0.364 -0.530 0.224 -0.095 -0.692 208.736543 210.293429 246.808338 273.917151 292.316861 307.469889 333.813489 628.038242 631.718919 708.204093 714.378811 932.083609 936.652920 3664.195730 3667.110940 294.840832 43.469675 159.206296 1014.887220 2045.812817 1195.942669 399.744424 986.190938 2961.212266 633.251141 450.088107 977.920605 2664.706036 146.400106 180.561328 15.426386 2.291343 9.849136 69.681113 149.898688 92.170305 33.447554 155.247697 468.890565 112.411950 80.594271 228.473870 625.613436 134.461553 165.968954 1.000000 298.150000 456.0719 506.1305 525.2148 1 NOSYM 298.15 40.185 26.297 13.130 79.612 0.889 0.889 22.085 23.862 2.981 2.981 16.561 22.523 114.93909999999998 AuxInfo=1/1/N:2;4;3;5;1/rA:7nVOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.1961,1.2447,2.78;1.2421,-.2711,2.5802;-.5821,1.5855,1.3646;1.2502,2.6814,3.2871;-.8735,.9545,4.0076;1.5501,3.197,2.5118;1.5353,-.3843,1.654;/R:/0/N:2,4,3,5,1/E:(1,2)(3,4)/CRV:3.1,4.1 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 -8.467 -8.368 -8.215 -8.024 -7.668 -7.487 -7.042 -7.034 -6.415 -6.045 -2.129 -2.036 -1.179 -0.644 -0.317 -0.233 0.893 1.313 4.342 4.930 A A A A A A A A A A A A A A A A A A A A 0.00000000007455 0.00002285583474 0.00002352552869 1 2 3 4 5 6 7 23 8 8 8 8 1 1 0.196095 1.244729 2.779988 1.242140 -0.271049 2.580177 -0.582143 1.585507 1.364571 1.250198 2.681443 3.287074 -0.873517 0.954507 4.007557 1.550147 3.196997 2.511849 1.535323 -0.384315 1.653967 1 3 -3 0.196095 1.244729 2.779988 Rho 0.1070705E+05 3,-3 2 3 -3 1.242140 -0.271049 2.580177 Rho 0.3187489E+03 3,-3 3 3 -3 -0.582143 1.585507 1.364571 Rho 0.3193225E+03 3,-3 4 3 -3 1.250198 2.681443 3.287074 Rho 0.3187487E+03 3,-3 5 3 -3 -0.873517 0.954507 4.007557 Rho 0.3193120E+03 3,-3 6 3 -3 1.550147 3.196997 2.511849 Rho 0.4704743E+00 3,-3 7 3 -3 1.535323 -0.384315 1.653967 Rho 0.4705364E+00 3,-3 8 3 -1 0.724568 0.486576 2.656535 Rho 0.1321651E+00 |GRAD(Rho)| 0.2698948E-15 GRAD(Rho)x 0.1783020E-15 GRAD(Rho)y -0.1910959E-15 GRAD(Rho)z 0.6733433E-16 Laplacian 0.5567106E+00 (-1/4)Del**2(Rho)) -0.1391777E+00 Diamond 0.1133801E+01 Metallicity 0.4244683E+01 Ellipticity 0.8956854E-01 Gb(Abramov) 0.1912459E+00 Vb(Abramov) -0.2433142E+00 Hb(Abramov) -0.5206828E-01 Ex_ueg -0.4972113E-01 Ec_ueg -0.7311799E-02 Delta_ex -0.5991221E-01 Delta_ec 0.1803743E-01 Delta_et -0.2422388E+00 Pxc 0.6800123E+01 Qxc -0.3321549E+01 3,-1 9 3 -1 -0.208723 1.420746 2.048970 Rho 0.2272763E+00 |GRAD(Rho)| 0.3404161E-15 GRAD(Rho)x 0.3011964E-16 GRAD(Rho)y 0.3241341E-16 GRAD(Rho)z 0.3375282E-15 Laplacian 0.9243807E+00 (-1/4)Del**2(Rho)) -0.2310952E+00 Diamond 0.3548942E+01 Metallicity 0.6309854E+01 Ellipticity 0.1252285E-01 Gb(Abramov) 0.3970929E+00 Vb(Abramov) -0.5630906E+00 Hb(Abramov) -0.1659977E+00 Ex_ueg -0.1024371E+00 Ec_ueg -0.1356400E-01 Delta_ex -0.1128993E+00 Delta_ec 0.2572658E-01 Delta_et -0.3760591E+00 Pxc 0.7552133E+01 Qxc -0.4388430E+01 3,-1 10 3 -1 0.728774 1.973837 3.012605 Rho 0.1321004E+00 |GRAD(Rho)| 0.6909928E-15 GRAD(Rho)x -0.2663756E-15 GRAD(Rho)y -0.6333393E-15 GRAD(Rho)z -0.7345999E-16 Laplacian 0.5563918E+00 (-1/4)Del**2(Rho)) -0.1390980E+00 Diamond 0.1132423E+01 Metallicity 0.4243647E+01 Ellipticity 0.8957314E-01 Gb(Abramov) 0.1911124E+00 Vb(Abramov) -0.2431269E+00 Hb(Abramov) -0.5201445E-01 Ex_ueg -0.4968865E-01 Ec_ueg -0.7307726E-02 Delta_ex -0.5987045E-01 Delta_ec 0.1802775E-01 Delta_et -0.2420832E+00 Pxc 0.6799467E+01 Qxc -0.3321016E+01 3,-1 11 3 -1 -0.358943 1.095105 3.412940 Rho 0.2258360E+00 |GRAD(Rho)| 0.2246575E-13 GRAD(Rho)x 0.1327277E-13 GRAD(Rho)y 0.4454031E-14 GRAD(Rho)z -0.1757000E-13 Laplacian 0.9056061E+00 (-1/4)Del**2(Rho)) -0.2264015E+00 Diamond 0.3433302E+01 Metallicity 0.6372780E+01 Ellipticity 0.1558628E-01 Gb(Abramov) 0.3914022E+00 Vb(Abramov) -0.5564029E+00 Hb(Abramov) -0.1650007E+00 Ex_ueg -0.1015724E+00 Ec_ueg -0.1346549E-01 Delta_ex -0.1103322E+00 Delta_ec 0.2506954E-01 Delta_et -0.3655876E+00 Pxc 0.7543165E+01 Qxc -0.4401046E+01 3,-1 12 3 -1 1.480000 3.076548 2.688599 Rho 0.3370934E+00 |GRAD(Rho)| 0.2785836E-11 GRAD(Rho)x -0.2187516E-11 GRAD(Rho)y 0.5989035E-12 GRAD(Rho)z 0.1617704E-11 Laplacian -0.1688150E+01 (-1/4)Del**2(Rho)) 0.4220374E+00 Diamond 0.6225129E+01 Metallicity -0.6664782E+01 Ellipticity 0.3125018E-02 Gb(Abramov) 0.1874396E+00 Vb(Abramov) -0.7969166E+00 Hb(Abramov) -0.6094770E+00 Ex_ueg -0.1732681E+00 Ec_ueg -0.2141023E-01 Delta_ex 0.1717604E+00 Delta_ec 0.5857345E-01 Delta_et -0.1421606E+01 Pxc 0.8092773E+01 Qxc 0.2932393E+01 3,-1 13 3 -1 1.466748 -0.355891 1.866454 Rho 0.3371324E+00 |GRAD(Rho)| 0.1512713E-15 GRAD(Rho)x -0.9368417E-16 GRAD(Rho)y -0.1152546E-15 GRAD(Rho)z 0.2868223E-16 Laplacian -0.1688530E+01 (-1/4)Del**2(Rho)) 0.4221324E+00 Diamond 0.6228193E+01 Metallicity -0.6664566E+01 Ellipticity 0.3148852E-02 Gb(Abramov) 0.1874666E+00 Vb(Abramov) -0.7970657E+00 Hb(Abramov) -0.6095990E+00 Ex_ueg -0.1732948E+00 Ec_ueg -0.2141314E-01 Delta_ex 0.1718041E+00 Delta_ec 0.5859151E-01 Delta_et -0.1422093E+01 Pxc 0.8092923E+01 Qxc 0.2932235E+01 3,-1 1 2 3 4 5 6 8 9 10 11 13 12 1 1 1 1 2 4 2 3 4 5 7 6 1.852490 1.650815 1.852678 1.653851 0.978085 0.978130 1.853267 1.650877 1.853456 1.653938 0.978190 0.978238 21 21 21 21 17 17 1 2 3 4 5 6 7 V O O O O H H 1.7226 -0.8282 -0.8243 -0.8283 -0.8317 0.2949 0.2950 2.0142 1.8893 1.9647 1.8894 1.9664 0.6017 0.6015 6.1973 4.9107 4.8349 4.9107 4.8414 0.1035 0.1035 3.0659 0.0282 0.0247 0.0282 0.0239 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 V O O O O H H 2.007376 -0.642205 -0.937667 -0.642165 -0.944269 0.079448 0.079483 1.597372 -0.849594 -0.837980 -0.849559 -0.823804 0.381731 0.381834 -3.439779 0.306022 0.562790 0.353095 0.530626 0.315170 0.372077 2.79223846 -5.28705014 -16.32407638 17.38461862 22.62940271 5.18215667 3.26841301 18.16483644 -19.09354726 -40.79423915 -27.2835 44.6615 -20.6445 -44.3410 -2.9181 -50.5256 Sep08-2020 07:53:47 Nodes: 1 Procs: 1 Sep08-2020 07:53:47 Nodes: 1 Procs: 1 0 Sep08-2020 07:53:47 Nodes: 1 Procs: 1 Sep08-2020 07:53:48 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Sep08-2020 07:53:49 Nodes: 1 Procs: 1 Sep08-2020 07:53:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep08-2020 07:53:50 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -1.84287052 -1.85577474 -1.85665117 -1.85676752 -1.85677771 -1.85678304 GEOMETRY CONVERGED