ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:28:17 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.01 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 Mar09-2024 19:28:17 Nodes: 1 Procs: 1 Mar09-2024 19:28:17 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:28:17 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.63 0.02 0.69 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 Mar09-2024 19:28:17 Nodes: 1 Procs: 1 Mar09-2024 19:28:17 Nodes: 1 Procs: 1 0 Mar09-2024 19:28:17 Nodes: 1 Procs: 1 Mar09-2024 19:28:18 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:28:18 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) 0.42 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 Mar09-2024 19:28:17 Nodes: 1 Procs: 1 Mar09-2024 19:28:17 Nodes: 1 Procs: 1 0 Mar09-2024 19:28:17 Nodes: 1 Procs: 1 Mar09-2024 19:28:18 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 19:28:18 Nodes: 1 Procs: 1 Mar09-2024 19:28:19 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:28:20 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 114.93909999999998 AuxInfo=1/1/N:2;4;5;3;1/rA:8nVOO1OOHHH/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;/R:/0/N:2,4,5,3,1/E:(1,2,3)/CRV: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 Mar09-2024 19:28:18 1 1 Vanadium TZP 2p t21.O ADF 2019 Mar09-2024 19:28:19 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar09-2024 19:28:17 1 1 Hydrogen TZP 1 1 -1.73261757 0.25693557 0.00100000 F 0.13114261 0.00066667 F 0.25693557 0.13114261 0.13911229 0.01000000 F 0.08672883 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:2;4;5;3;1/rA:8nVOO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.2809,.193,.9294;.5056,1.6552,1.492;.7043,-.9506,.2834;-1.0691,-.4428,2.3524;-1.5082,.779,-.1772;1.0442,2.1114,.8073;-1.7694,.143,2.7137;-1.849,.0846,-.7845;/R:/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1 2 2 -1.82873098 0.03899725 0.00100000 F 0.02088655 0.00066667 F 0.03899725 0.02088655 0.09749538 0.01000000 F 0.03977669 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:2;4;5;3;1/rA:8nVOO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.3066,.2204,.943;.5205,1.7074,1.4653;.6645,-.9013,.2976;-1.0639,-.466,2.3937;-1.5638,.7509,-.1992;1.1417,2.0967,.8107;-1.7841,.0894,2.7663;-1.8308,.0753,-.8611;/R:/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1 3 3 -1.83469414 0.01440006 0.00100000 F 0.00751983 0.00066667 F 0.01440006 0.00751983 0.13537812 0.01000000 F 0.05715174 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:2;4;5;3;1/rA:8nVOO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.354,.2633,.9555;.5075,1.7816,1.4047;.6177,-.824,.3073;-1.045,-.4842,2.4416;-1.6523,.6939,-.2155;1.2771,2.0362,.8529;-1.7834,.0346,2.8297;-1.7901,.0713,-.9599;/R:/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1 4 4 -1.83812239 0.01456449 0.00100000 F 0.00521327 0.00066667 F 0.01456449 0.00521327 0.06706467 0.01000000 F 0.03358845 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:2;4;5;3;1/rA:8nVOO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.3824,.2837,.9493;.4745,1.8163,1.3549;.6127,-.784,.3003;-1.0289,-.4815,2.4523;-1.7031,.6554,-.2164;1.3384,1.9773,.9199;-1.7612,.0342,2.8566;-1.7725,.0713,-1.0006;/R:/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1 5 5 -1.83922359 0.00685597 0.00100000 F 0.00305732 0.00066667 F 0.00685597 0.00305732 0.13698128 0.01000000 F 0.04686417 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:2;4;5;3;1/rA:8nVOO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.4082,.2949,.9225;.4211,1.8432,1.2753;.6236,-.7494,.2841;-1.0067,-.4667,2.4451;-1.7589,.6069,-.2127;1.3747,1.8963,1.0569;-1.7027,.0725,2.8812;-1.7655,.075,-1.0362;/R:/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1 6 6 -1.83995836 0.00541654 0.00100000 F 0.00198092 0.00066667 F 0.00541654 0.00198092 0.03287910 0.01000000 F 0.00979367 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:2;4;5;3;1/rA:8nVOO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.4081,.2924,.9136;.41,1.8469,1.2608;.6271,-.7515,.2821;-1.0042,-.464,2.4387;-1.7654,.6014,-.2132;1.3743,1.8865,1.0898;-1.6853,.0858,2.8851;-1.771,.0752,-1.0405;/R:/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1 7 7 -1.84001699 0.00391637 0.00100000 F 0.00134640 0.00066667 F 0.00391637 0.00134640 0.02239505 0.01000000 F 0.00854932 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:2;4;5;3;1/rA:8nVOO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.4022,.2867,.9049;.4008,1.8496,1.2583;.6313,-.7632,.2818;-1.0074,-.464,2.4281;-1.7623,.6052,-.2173;1.3694,1.8881,1.1122;-1.668,.099,2.888;-1.784,.0713,-1.0395;/R:/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1 8 8 -1.84005796 0.00046865 0.00100000 T 0.00022034 0.00066667 T 0.00046865 0.00022034 0.01152298 0.01000000 F 0.00343999 0.00666667 T Cartesian 114.93909999999998 AuxInfo=1/1/N:2;4;5;3;1/rA:8nVOO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.4028,.2873,.9026;.3992,1.8516,1.2544;.6304,-.7632,.2799;-1.008,-.4642,2.4263;-1.7632,.6037,-.2207;1.3703,1.8862,1.1237;-1.6613,.1028,2.892;-1.7871,.0686,-1.042;/R:/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1 9 9 CONVERGED -1.84006454 0.00049006 0.00100000 T 0.00017009 0.00066667 T 0.00049006 0.00017009 0.00159243 0.01000000 T 0.00079601 0.00666667 T NOSYM 0 V O O O O H H H 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.00782500 122.82 46.74 178.18 1.124006 194.605 213.354 222.069 223.677 236.175 254.333 320.076 326.298 647.605 662.296 689.053 719.899 740.108 750.148 1035.780 3611.361 3639.718 3644.889 V O O O O H H H 0.031 0.017 0.019 0.062 0.027 -0.066 0.034 0.018 0.023 -0.114 -0.062 -0.078 -0.030 -0.007 0.096 0.003 0.109 -0.483 -0.497 -0.284 -0.344 -0.309 -0.290 0.288 -0.046 -0.002 0.069 0.071 -0.019 -0.091 -0.020 0.106 -0.048 -0.001 -0.076 0.058 0.067 -0.016 -0.083 -0.009 0.005 -0.677 -0.018 -0.144 0.116 0.498 0.323 -0.315 0.021 -0.082 0.030 -0.300 0.144 -0.328 0.025 -0.168 0.158 0.073 -0.174 0.022 0.158 0.428 0.038 -0.245 0.286 0.115 0.053 -0.254 0.088 -0.191 0.455 0.031 0.024 0.011 0.019 -0.071 0.032 0.103 -0.129 -0.078 -0.083 0.032 0.008 0.022 0.106 0.009 -0.092 -0.171 0.398 -0.541 0.110 0.049 0.081 -0.164 -0.565 0.289 0.053 -0.087 -0.007 -0.113 -0.024 0.060 0.092 0.012 -0.143 -0.127 0.181 0.038 -0.016 0.034 0.121 -0.199 0.275 -0.497 -0.105 0.355 -0.138 0.215 0.521 -0.203 0.065 0.037 0.044 -0.011 0.107 -0.080 -0.099 -0.057 -0.069 -0.163 -0.093 -0.110 0.006 -0.111 0.078 0.046 0.094 0.332 0.591 0.352 0.405 0.327 0.135 -0.091 -0.016 -0.006 -0.015 0.019 -0.061 0.012 0.097 0.047 0.084 -0.040 -0.031 -0.041 -0.046 0.051 -0.013 -0.042 0.021 -0.424 0.617 0.351 0.416 -0.267 -0.147 0.123 0.011 0.037 -0.042 0.006 0.039 0.098 -0.052 -0.134 0.154 0.088 -0.029 -0.085 -0.090 -0.037 0.029 -0.090 0.283 -0.540 -0.014 -0.130 -0.102 0.314 0.534 -0.353 0.034 0.021 0.020 -0.012 -0.148 -0.049 0.009 0.008 0.007 -0.003 -0.005 0.013 -0.129 0.053 -0.056 -0.012 0.719 0.262 -0.071 -0.037 -0.042 0.523 -0.263 0.120 -0.017 -0.005 0.038 -0.067 -0.041 -0.010 -0.002 -0.001 0.006 0.069 0.090 -0.177 0.015 0.032 0.053 -0.059 -0.595 -0.144 0.046 -0.069 -0.025 0.615 -0.332 0.263 -0.036 0.057 -0.002 -0.063 -0.246 -0.055 -0.046 0.049 0.025 0.037 0.065 -0.110 0.222 -0.096 0.135 -0.082 0.557 0.135 0.014 -0.214 0.174 -0.512 0.372 -0.127 -0.024 -0.095 0.110 0.102 0.116 0.005 0.011 0.014 -0.026 0.073 0.132 -0.220 -0.082 0.004 -0.119 0.109 0.580 0.237 0.037 -0.204 0.128 -0.564 0.186 -0.214 0.011 0.006 -0.019 -0.002 0.011 0.010 0.031 -0.032 -0.018 -0.042 0.044 0.023 -0.017 0.004 0.000 -0.002 -0.060 -0.025 -0.118 -0.658 0.733 0.056 -0.024 0.014 0.090 0.051 0.063 -0.113 -0.116 -0.024 -0.025 -0.014 -0.017 0.002 0.002 -0.003 -0.104 -0.011 -0.128 -0.101 -0.643 -0.138 -0.069 -0.038 -0.054 -0.555 0.287 -0.297 -0.186 0.189 0.111 0.020 -0.016 -0.007 0.540 -0.552 -0.323 0.019 -0.045 0.011 0.014 -0.019 -0.012 0.021 0.127 0.004 0.047 0.285 -0.308 -0.091 0.064 -0.068 -0.000 0.000 0.000 -0.004 0.000 0.001 0.000 -0.000 -0.000 -0.041 0.035 0.030 -0.000 0.002 0.004 0.070 0.004 -0.010 0.662 -0.561 -0.483 -0.002 -0.038 -0.060 0.000 0.000 0.000 0.043 0.002 -0.006 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.002 0.024 0.038 -0.683 -0.033 0.089 -0.001 0.002 0.002 -0.025 -0.389 -0.607 0.000 -0.000 -0.000 0.045 0.003 -0.006 0.001 -0.001 -0.000 -0.004 0.003 0.004 -0.002 -0.023 -0.036 -0.711 -0.035 0.094 0.067 -0.057 -0.048 0.024 0.369 0.577 194.604807 213.354300 222.069465 223.677037 236.175416 254.332710 320.076243 326.298458 647.604811 662.296093 689.052853 719.898904 740.108348 750.148142 1035.780110 3611.361021 3639.717953 3644.888535 1435.566895 347.600454 94.499661 0.013981 1060.326779 3624.391663 542.270745 1510.236687 2582.188261 1183.759758 1114.296586 1806.605806 363.170575 479.743509 1275.910383 309.225067 499.958755 128.631567 70.025315 18.589162 5.260138 0.000784 62.770052 231.055022 43.505853 123.520234 419.156340 196.514154 192.455978 325.996535 67.372712 90.205749 331.257568 279.913387 456.120906 117.519485 1.000000 298.150000 487.2436 487.3609 545.0473 1 NOSYM 298.15 40.210 26.362 16.116 82.688 0.889 0.889 28.833 30.610 2.981 2.981 19.388 25.349 114.93909999999998 AuxInfo=1/1/N:2;4;5;3;1/rA:8nVOO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.4028,.2873,.9026;.3992,1.8516,1.2544;.6304,-.7632,.2799;-1.008,-.4642,2.4263;-1.7632,.6037,-.2207;1.3703,1.8862,1.1237;-1.6613,.1028,2.892;-1.7871,.0686,-1.042;/R:/0/N:2,4,5,3,1/E:(1,2,3)/CRV: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 -12.186 -9.751 -9.546 -9.442 -9.077 -8.695 -8.525 -8.374 -8.196 -7.587 -3.615 -3.544 -2.329 -2.276 -1.755 -0.781 0.523 0.566 2.150 4.238 A A A A A A A A A A A A A A A A A A A A 0.00000000007476 0.00002546389782 0.00002689027252 1 2 3 4 5 6 7 8 23 8 8 8 8 1 1 1 -0.402814 0.287287 0.902637 0.399216 1.851555 1.254419 0.630367 -0.763183 0.279924 -1.008046 -0.464175 2.426276 -1.763161 0.603672 -0.220717 1.370305 1.886231 1.123721 -1.661313 0.102770 2.892021 -1.787074 0.068589 -1.041966 1 3 -3 -0.402814 0.287287 0.902637 Rho 0.1070715E+05 3,-3 2 3 -3 0.399216 1.851555 1.254419 Rho 0.3188020E+03 3,-3 3 3 -3 0.630367 -0.763183 0.279924 Rho 0.3195536E+03 3,-3 4 3 -3 -1.008046 -0.464175 2.426276 Rho 0.3188266E+03 3,-3 5 3 -3 -1.763161 0.603672 -0.220717 Rho 0.3188029E+03 3,-3 6 3 -3 1.370305 1.886231 1.123721 Rho 0.4591092E+00 3,-3 7 3 -3 -1.661313 0.102770 2.892021 Rho 0.4591721E+00 3,-3 8 3 -3 -1.787074 0.068589 -1.041966 Rho 0.4590540E+00 3,-3 9 3 -1 -1.779417 0.187761 -0.856286 Rho 0.3331383E+00 |GRAD(Rho)| 0.5140717E-13 GRAD(Rho)x -0.4139417E-13 GRAD(Rho)y -0.6076165E-14 GRAD(Rho)z 0.2987139E-13 Laplacian -0.1753090E+01 (-1/4)Del**2(Rho)) 0.4382725E+00 Diamond 0.6341003E+01 Metallicity -0.6292887E+01 Ellipticity 0.3253228E-03 Gb(Abramov) 0.1674849E+00 Vb(Abramov) -0.7732424E+00 Hb(Abramov) -0.6057575E+00 Ex_ueg -0.1705629E+00 Ec_ueg -0.2111602E-01 Delta_ex 0.1776594E+00 Delta_ec 0.6062216E-01 Delta_et -0.1465013E+01 Pxc 0.8077418E+01 Qxc 0.2930602E+01 3,-1 10 3 -1 -1.082580 0.428024 0.315927 Rho 0.1546251E+00 |GRAD(Rho)| 0.1197926E-15 GRAD(Rho)x -0.1118850E-15 GRAD(Rho)y 0.4276002E-16 GRAD(Rho)z 0.1897777E-17 Laplacian 0.6466638E+00 (-1/4)Del**2(Rho)) -0.1616660E+00 Diamond 0.1602062E+01 Metallicity 0.4746805E+01 Ellipticity 0.1017090E+00 Gb(Abramov) 0.2356768E+00 Vb(Abramov) -0.3096876E+00 Hb(Abramov) -0.7401082E-01 Ex_ueg -0.6129502E-01 Ec_ueg -0.8740244E-02 Delta_ex -0.7229076E-01 Delta_ec 0.2043235E-01 Delta_et -0.2831245E+00 Pxc 0.7012964E+01 Qxc -0.3538054E+01 3,-1 11 3 -1 -0.723883 -0.072740 1.677825 Rho 0.1514804E+00 |GRAD(Rho)| 0.7902386E-15 GRAD(Rho)x 0.2947886E-15 GRAD(Rho)y 0.2041928E-15 GRAD(Rho)z -0.7041889E-15 Laplacian 0.6188744E+00 (-1/4)Del**2(Rho)) -0.1547186E+00 Diamond 0.1492928E+01 Metallicity 0.4792968E+01 Ellipticity 0.1142232E+00 Gb(Abramov) 0.2267393E+00 Vb(Abramov) -0.2987600E+00 Hb(Abramov) -0.7202069E-01 Ex_ueg -0.5963852E-01 Ec_ueg -0.8538346E-02 Delta_ex -0.6882332E-01 Delta_ec 0.1959418E-01 Delta_et -0.2703875E+00 Pxc 0.6984786E+01 Qxc -0.3512436E+01 3,-1 12 3 -1 0.028444 1.068970 1.074200 Rho 0.1544816E+00 |GRAD(Rho)| 0.1954711E-15 GRAD(Rho)x -0.1673409E-15 GRAD(Rho)y -0.1008160E-15 GRAD(Rho)z -0.6489649E-17 Laplacian 0.6458258E+00 (-1/4)Del**2(Rho)) -0.1614565E+00 Diamond 0.1598218E+01 Metallicity 0.4745615E+01 Ellipticity 0.1018283E+00 Gb(Abramov) 0.2353393E+00 Vb(Abramov) -0.3092222E+00 Hb(Abramov) -0.7388289E-01 Ex_ueg -0.6121919E-01 Ec_ueg -0.8731018E-02 Delta_ex -0.7218149E-01 Delta_ec 0.2041042E-01 Delta_et -0.2827729E+00 Pxc 0.7011689E+01 Qxc -0.3536502E+01 3,-1 13 3 -1 0.135022 -0.259599 0.578529 Rho 0.2609202E+00 |GRAD(Rho)| 0.4030626E-13 GRAD(Rho)x 0.2181089E-13 GRAD(Rho)y 0.1939616E-14 GRAD(Rho)z -0.3383959E-13 Laplacian 0.1035747E+01 (-1/4)Del**2(Rho)) -0.2589367E+00 Diamond 0.4744670E+01 Metallicity 0.7088253E+01 Ellipticity 0.7819877E-02 Gb(Abramov) 0.4785259E+00 Vb(Abramov) -0.6981151E+00 Hb(Abramov) -0.2195892E+00 Ex_ueg -0.1231389E+00 Ec_ueg -0.1589725E-01 Delta_ex -0.1312174E+00 Delta_ec 0.2820649E-01 Delta_et -0.4203754E+00 Pxc 0.7745929E+01 Qxc -0.4652028E+01 3,-1 14 3 -1 -1.512804 -0.022926 2.783441 Rho 0.3319349E+00 |GRAD(Rho)| 0.1026372E-14 GRAD(Rho)x 0.2641629E-15 GRAD(Rho)y -0.7247036E-15 GRAD(Rho)z 0.6770978E-15 Laplacian -0.1713306E+01 (-1/4)Del**2(Rho)) 0.4283264E+00 Diamond 0.6154713E+01 Metallicity -0.6400294E+01 Ellipticity 0.1212520E-02 Gb(Abramov) 0.1713515E+00 Vb(Abramov) -0.7710295E+00 Hb(Abramov) -0.5996780E+00 Ex_ueg -0.1697419E+00 Ec_ueg -0.2102667E-01 Delta_ex 0.1734360E+00 Delta_ec 0.5914954E-01 Delta_et -0.1427673E+01 Pxc 0.8072693E+01 Qxc 0.2932162E+01 3,-1 15 3 -1 1.151643 1.875806 1.152369 Rho 0.3331593E+00 |GRAD(Rho)| 0.7994223E-13 GRAD(Rho)x -0.2959970E-13 GRAD(Rho)y -0.7132495E-13 GRAD(Rho)z -0.2067289E-13 Laplacian -0.1752974E+01 (-1/4)Del**2(Rho)) 0.4382434E+00 Diamond 0.6341618E+01 Metallicity -0.6293964E+01 Ellipticity 0.3613697E-03 Gb(Abramov) 0.1675524E+00 Vb(Abramov) -0.7733483E+00 Hb(Abramov) -0.6057958E+00 Ex_ueg -0.1705772E+00 Ec_ueg -0.2111757E-01 Delta_ex 0.1776501E+00 Delta_ec 0.6062158E-01 Delta_et -0.1465024E+01 Pxc 0.8077499E+01 Qxc 0.2930475E+01 3,-1 1 2 3 4 5 6 7 12 13 11 10 15 14 9 1 1 1 1 2 4 5 2 3 4 5 6 7 8 1.792746 1.599600 1.803463 1.792364 0.980458 0.982396 0.980478 1.793890 1.599600 1.804371 1.793504 0.980606 0.982593 0.980623 21 19 21 21 17 18 17 1 2 3 4 5 6 7 8 V O O O O H H H 1.9180 -0.7284 -0.6475 -0.7407 -0.7281 0.3086 0.3095 0.3085 1.9818 1.8961 1.9903 1.8996 1.8963 0.5957 0.5953 0.5957 6.0970 4.8040 4.6260 4.8108 4.8036 0.0957 0.0952 0.0957 3.0032 0.0282 0.0312 0.0302 0.0282 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 V O O O O H H H 2.076693 -0.558897 -0.754659 -0.567326 -0.558363 0.123253 0.115996 0.123304 1.604704 -0.734796 -0.610998 -0.749565 -0.733767 0.408699 0.407429 0.408294 34.597441 -8.670978 -9.958059 -7.277029 -8.626377 0.318583 -0.655190 0.271609 -0.58622923 1.50153443 -0.42710113 1.66753883 3.51578466 4.54449840 -0.69293801 -6.32150734 4.54471543 2.80572268 -31.0848 43.8454 -21.6935 -40.5778 -0.5601 -50.0707 Mar09-2024 19:28:17 Nodes: 1 Procs: 1 Mar09-2024 19:28:17 Nodes: 1 Procs: 1 0 Mar09-2024 19:28:17 Nodes: 1 Procs: 1 Mar09-2024 19:28:18 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 19:28:18 Nodes: 1 Procs: 1 Mar09-2024 19:28:19 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar09-2024 19:28:20 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -1.73261757 -1.82873098 -1.83469414 -1.83812239 -1.83922359 -1.83995836 -1.84001699 -1.84005796 -1.84006454 GEOMETRY CONVERGED