ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 00:22:30 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.02 0.73 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar05-2024 00:22:30 Nodes: 1 Procs: 1 Mar05-2024 00:22:31 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 00:22:31 Molybdenum (TZP, 3d frozen) 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 0.02 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 Mar05-2024 00:22:30 Nodes: 1 Procs: 1 Mar05-2024 00:22:31 Nodes: 1 Procs: 1 0 Mar05-2024 00:22:31 Nodes: 1 Procs: 1 Mar05-2024 00:22:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 00:22:33 Molybdenum (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 303.8758 AuxInfo=1/0/N:1;9;2;3;4;5;6;7;8/rA:9nMoO1O1OO1O1O1O1Mo/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.0991,3.0624,-.5691;-2.1299,4.433,-.1513;-1.7577,2.259,-1.9997;.7042,3.6381,-.944;2.3304,5.6968,-2.4362;3.4117,4.5692,-.0192;1.2414,6.4539,.1183;-1.0868,1.9199,.7803;1.9316,5.1224,-.8124;/R:/0/N:1,9,2,3,8,5,6,7,4/E:(1,2)(3,4,5,6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1 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.Mo ADF 2019 Mar05-2024 00:22:31 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar05-2024 00:22:32 1 1 Oxygen TZP 1s 1 1 -2.98114577 0.00017938 0.00100000 T 0.00006294 0.00066667 T 0.00017938 0.00006294 0.00259611 0.01000000 T 0.00118413 0.00666667 T Cartesian 303.8758 AuxInfo=1/0/N:1;9;2;3;4;5;6;7;8/rA:9nMoO1O1OO1O1O1O1Mo/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.099,3.0623,-.5688;-2.1295,4.4324,-.1487;-1.7588,2.2608,-2;.704,3.6384,-.9445;2.3323,5.6951,-2.4366;3.4104,4.5696,-.0172;1.2405,6.4551,.116;-1.0856,1.9182,.7791;1.9314,5.1227,-.8126;/R:/0/N:1,9,2,3,8,5,6,7,4/E:(1,2)(3,4,5,6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1 2 2 -2.98114654 0.00011407 0.00100000 T 0.00004654 0.00066667 T 0.00011407 0.00004654 0.03208714 0.01000000 F 0.01443322 0.00666667 F Cartesian 303.8758 AuxInfo=1/0/N:1;9;2;3;4;5;6;7;8/rA:9nMoO1O1OO1O1O1O1Mo/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.0978,3.0618,-.5669;-2.124,4.4255,-.1167;-1.772,2.2813,-2.0031;.701,3.6431,-.9506;2.3563,5.6751,-2.4402;3.3944,4.5743,.0068;1.23,6.4706,.0884;-1.071,1.8977,.7638;1.9289,5.125,-.815;/R:/0/N:1,9,2,3,8,5,6,7,4/E:(1,2)(3,4,5,6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1 3 3 -2.98114871 0.00072079 0.00100000 T 0.00023946 0.00066667 T 0.00072079 0.00023946 0.01151518 0.01000000 F 0.00519361 0.00666667 T Cartesian 303.8758 AuxInfo=1/0/N:1;9;2;3;4;5;6;7;8/rA:9nMoO1O1OO1O1O1O1Mo/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.0984,3.0623,-.568;-2.1264,4.4281,-.1282;-1.7678,2.2731,-2.0016;.7018,3.6417,-.9494;2.3481,5.6826,-2.4386;3.4,4.5722,-.0014;1.2337,6.4648,.0985;-1.075,1.9058,.7694;1.9298,5.124,-.814;/R:/0/N:1,9,2,3,8,5,6,7,4/E:(1,2)(3,4,5,6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1 4 4 -2.98114700 0.00037671 0.00100000 T 0.00011009 0.00066667 T 0.00037671 0.00011009 0.01533693 0.01000000 F 0.00686732 0.00666667 F Cartesian 303.8758 AuxInfo=1/0/N:1;9;2;3;4;5;6;7;8/rA:9nMoO1O1OO1O1O1O1Mo/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.0996,3.0629,-.5698;-2.1304,4.4308,-.1435;-1.7634,2.2606,-1.9986;.7014,3.6412,-.9506;2.3395,5.6929,-2.4357;3.4056,4.5675,-.0117;1.2395,6.458,.1122;-1.0774,1.9176,.777;1.9305,5.1231,-.8127;/R:/0/N:1,9,2,3,8,5,6,7,4/E:(1,2)(3,4,5,6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1 5 5 CONVERGED -2.98115034 0.00041729 0.00100000 T 0.00015353 0.00066667 T 0.00041729 0.00015353 0.00814474 0.01000000 T 0.00364852 0.00666667 T NOSYM -2 Mo O O O O O O O Mo 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 1.000000 298.150000 937.7011 4855.5463 4864.2150 1 NOSYM 298.15 43.069 31.472 25.173 99.714 0.889 0.889 16.783 18.560 2.981 2.981 25.019 30.981 207.47 80.42 302.58 0.551439 -26.823 12.554 41.217 158.581 165.489 169.751 256.053 279.629 284.863 302.932 303.463 304.461 304.985 411.727 729.873 840.568 841.313 845.605 847.195 896.684 898.360 Mo O O O O O O O Mo 0.007 -0.005 0.017 0.077 0.065 -0.038 0.202 0.233 -0.208 0.167 -0.188 0.495 -0.378 -0.165 -0.134 0.224 0.264 -0.199 0.029 0.032 -0.021 -0.391 -0.162 -0.111 0.004 -0.008 0.018 0.012 0.018 -0.025 -0.028 0.112 -0.422 0.121 -0.320 0.115 0.036 -0.058 -0.041 -0.289 0.289 0.061 0.141 -0.103 -0.310 0.078 -0.222 0.374 -0.078 0.334 0.245 -0.009 -0.023 0.022 0.116 0.054 -0.014 0.467 0.298 0.050 -0.198 0.160 0.072 0.213 -0.337 -0.198 -0.033 0.059 0.061 -0.076 0.189 0.145 -0.486 -0.269 -0.032 0.002 0.087 0.017 -0.097 -0.085 -0.005 0.049 -0.128 -0.056 0.535 0.239 -0.093 -0.302 -0.067 0.062 -0.009 0.001 -0.010 -0.074 -0.150 -0.014 -0.174 -0.241 -0.045 0.436 0.416 0.014 -0.139 -0.010 0.055 -0.093 0.097 0.061 0.027 -0.062 0.133 0.101 0.051 -0.069 0.314 0.139 -0.102 -0.009 0.013 0.005 0.383 0.414 0.077 -0.242 -0.284 0.019 -0.051 -0.095 0.040 -0.547 -0.169 0.068 -0.019 0.051 -0.140 0.112 0.130 0.032 -0.093 -0.001 0.010 0.555 0.142 -0.175 0.032 -0.053 -0.031 -0.205 -0.286 -0.078 -0.315 -0.471 -0.021 0.054 0.082 0.029 0.318 0.045 -0.041 -0.169 -0.042 0.018 0.017 -0.030 0.069 0.076 0.041 -0.029 0.231 0.095 -0.086 -0.253 0.283 -0.714 -0.207 -0.224 -0.043 0.172 0.211 -0.004 0.001 0.018 -0.013 -0.279 -0.081 0.052 0.026 -0.026 0.068 0.078 0.073 0.005 -0.347 -0.257 0.056 -0.089 -0.014 0.156 0.263 -0.437 -0.291 0.153 0.121 0.161 0.033 0.221 -0.083 0.386 0.256 -0.054 -0.252 -0.015 -0.081 -0.102 -0.053 0.017 0.147 0.043 -0.028 -0.239 -0.280 0.009 -0.326 -0.038 0.256 0.180 0.110 -0.039 -0.235 -0.249 -0.210 -0.114 -0.373 0.074 -0.300 -0.116 0.085 -0.404 -0.013 -0.083 0.088 0.114 0.012 -0.041 0.112 0.013 0.121 0.273 0.070 0.187 -0.558 0.307 -0.012 0.008 -0.002 -0.087 0.013 -0.065 -0.077 0.070 0.178 0.102 -0.057 0.089 -0.058 -0.403 -0.456 0.012 -0.005 -0.033 0.015 -0.005 0.075 -0.100 0.073 -0.447 -0.159 0.192 0.077 -0.003 0.005 0.003 0.377 -0.396 -0.095 0.007 0.201 -0.153 0.037 -0.186 0.446 0.170 -0.238 -0.095 -0.069 0.061 -0.032 0.018 -0.029 0.038 -0.094 -0.034 -0.256 -0.128 0.247 -0.037 0.003 -0.015 -0.007 -0.397 0.202 -0.152 -0.249 0.154 0.608 0.345 -0.079 0.106 0.107 -0.025 0.064 0.049 -0.044 -0.091 0.014 0.010 0.091 -0.100 0.121 -0.506 -0.151 0.146 0.132 -0.012 0.010 -0.025 -0.142 0.249 0.161 0.118 -0.232 -0.152 -0.182 0.206 -0.443 0.177 -0.332 -0.170 0.033 -0.038 0.073 -0.216 -0.056 0.051 -0.022 0.124 0.016 0.142 0.007 -0.144 0.404 -0.643 -0.368 -0.085 -0.100 -0.134 -0.023 -0.195 0.043 -0.097 0.055 0.069 0.163 -0.037 0.066 0.137 0.185 0.022 0.103 0.038 -0.020 -0.097 0.078 0.033 -0.062 -0.062 -0.099 -0.773 -0.521 0.063 -0.041 -0.053 0.116 -0.115 0.029 -0.057 0.021 -0.108 -0.059 -0.016 -0.089 0.100 0.074 0.081 0.005 -0.007 0.003 -0.027 0.001 -0.000 0.006 0.039 0.043 0.081 0.008 -0.008 0.016 -0.142 -0.232 0.622 0.570 -0.212 0.330 0.019 -0.023 0.029 0.000 -0.063 0.079 -0.074 0.077 -0.163 -0.049 0.037 -0.185 0.039 -0.043 0.027 0.252 0.275 0.530 0.006 0.002 0.014 0.023 0.035 -0.097 -0.078 0.030 -0.046 0.002 -0.006 -0.010 0.006 -0.452 0.559 0.009 -0.010 0.025 0.040 -0.138 -0.036 -0.339 0.446 0.141 0.123 0.182 0.277 -0.030 -0.017 0.001 0.085 0.080 -0.273 0.238 -0.093 0.104 0.195 -0.380 -0.263 -0.007 0.210 -0.205 -0.084 0.068 0.072 -0.030 0.121 0.034 0.293 -0.392 -0.125 -0.113 -0.165 -0.251 0.007 -0.022 -0.011 0.095 0.088 -0.299 0.280 -0.108 0.123 0.228 -0.435 -0.302 0.005 -0.174 0.168 -0.100 0.076 0.079 0.025 0.002 -0.005 -0.205 0.271 0.084 -0.122 -0.143 -0.253 0.297 0.202 -0.024 -0.097 -0.137 0.375 -0.343 0.123 -0.186 0.180 -0.352 -0.243 0.001 -0.199 0.234 0.023 0.037 0.007 0.071 0.018 -0.014 -0.288 0.367 0.117 -0.175 -0.202 -0.353 0.044 0.025 -0.006 0.083 0.116 -0.309 0.286 -0.099 0.154 -0.140 0.289 0.196 -0.004 -0.281 0.330 -0.040 -0.053 -0.007 -26.822671 12.554200 41.216766 158.580716 165.488932 169.751481 256.052914 279.629480 284.863400 302.931757 303.463228 304.460859 304.985367 411.727327 729.873010 840.567708 841.313268 845.604906 847.194745 896.684060 898.360000 672.612236 0.000000 315.155748 20.913579 4.183439 210.256208 304.772644 4.043830 862.671286 72.604589 41.887664 71.568942 143.519658 340.762626 11024.085286 3394.146553 1916.247718 544.775651 4578.074975 56.048565 88.609620 -4.522149 0.000000 3.255946 0.831298 0.173532 8.946238 19.560672 0.283435 61.597072 5.512987 3.186180 5.461779 10.971562 35.167356 2016.823713 715.124014 404.098705 115.468428 972.174498 12.597432 19.953053 -26.823 -30.583 -0.021 0.023 -0.064 4.932 -0.00057993 16.383809 1.000000 298.150000 937.7011 4855.5463 4864.2150 1 NOSYM 298.15 43.069 31.472 25.173 99.714 0.889 0.889 16.783 18.560 2.981 2.981 25.019 30.981 303.8758 AuxInfo=1/0/N:1;9;2;3;4;5;6;7;8/rA:9nMoO1O1OO1O1O1O1Mo/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.0996,3.0629,-.5698;-2.1304,4.4308,-.1435;-1.7634,2.2606,-1.9986;.7014,3.6412,-.9506;2.3395,5.6929,-2.4357;3.4056,4.5675,-.0117;1.2395,6.458,.1122;-1.0774,1.9176,.777;1.9305,5.1231,-.8127;/R:/0/N:1,9,2,3,8,5,6,7,4/E:(1,2)(3,4,5,6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 -7.383 -7.166 -7.116 -7.041 -6.551 -6.520 -6.488 -6.417 -6.179 -6.174 -2.248 -2.183 -1.882 -1.475 -1.158 -0.554 -0.159 0.145 0.193 0.204 A A A A A A A A A A A A A A A A A A A A 0.00000000015773 0.00004923205976 0.00003532861462 1 2 3 4 5 6 7 8 9 42 42 8 8 8 8 8 8 8 -1.099591 3.062936 -0.569824 1.930490 5.123131 -0.812729 -2.130410 4.430815 -0.143515 -1.763430 2.260561 -1.998619 0.701435 3.641178 -0.950616 2.339533 5.692900 -2.435687 3.405571 4.567464 -0.011654 1.239500 6.457986 0.112209 -1.077360 1.917551 0.777002 1 3 -3 -1.099591 3.062936 -0.569824 Rho 0.1240651E+06 3,-3 2 3 -3 1.930490 5.123131 -0.812729 Rho 0.1240651E+06 3,-3 3 3 -3 -2.130410 4.430815 -0.143515 Rho 0.3193041E+03 3,-3 4 3 -3 -1.763430 2.260561 -1.998619 Rho 0.3192933E+03 3,-3 5 3 -3 0.701435 3.641178 -0.950616 Rho 0.3188554E+03 3,-3 6 3 -3 2.339533 5.692900 -2.435687 Rho 0.3192929E+03 3,-3 7 3 -3 3.405571 4.567464 -0.011654 Rho 0.3192938E+03 3,-3 8 3 -3 1.239500 6.457986 0.112209 Rho 0.3193037E+03 3,-3 9 3 -3 -1.077360 1.917551 0.777002 Rho 0.3192925E+03 3,-3 10 3 -1 -0.154115 3.379841 -0.765141 Rho 0.1334292E+00 |GRAD(Rho)| 0.1999938E-15 GRAD(Rho)x -0.1996423E-15 GRAD(Rho)y -0.1029992E-17 GRAD(Rho)z -0.1180764E-16 Laplacian 0.5620640E+00 (-1/4)Del**2(Rho)) -0.1405160E+00 Diamond 0.9773630E+00 Metallicity 0.4271483E+01 Ellipticity 0.1125489E-01 Gb(Abramov) 0.1937126E+00 Vb(Abramov) -0.2469093E+00 Hb(Abramov) -0.5319662E-01 Ex_ueg -0.5035618E-01 Ec_ueg -0.7391338E-02 Delta_ex -0.5851890E-01 Delta_ec 0.1442027E-01 Delta_et -0.1881527E+00 Pxc 0.6812864E+01 Qxc -0.4058100E+01 3,-1 11 3 -1 2.150277 5.428903 -1.678803 Rho 0.2106403E+00 |GRAD(Rho)| 0.2909271E-16 GRAD(Rho)x 0.2354074E-16 GRAD(Rho)y 0.1631724E-16 GRAD(Rho)z -0.5095750E-17 Laplacian 0.7566520E+00 (-1/4)Del**2(Rho)) -0.1891630E+00 Diamond 0.2294532E+01 Metallicity 0.6791297E+01 Ellipticity 0.8838148E-02 Gb(Abramov) 0.3402190E+00 Vb(Abramov) -0.4912750E+00 Hb(Abramov) -0.1510560E+00 Ex_ueg -0.9256361E-01 Ec_ueg -0.1243322E-01 Delta_ex -0.8842431E-01 Delta_ec 0.1743680E-01 Delta_et -0.2402369E+00 Pxc 0.7444862E+01 Qxc -0.5071133E+01 3,-1 12 3 -1 1.562967 5.837346 -0.318856 Rho 0.2121696E+00 |GRAD(Rho)| 0.3439429E-13 GRAD(Rho)x 0.1293497E-13 GRAD(Rho)y -0.2642634E-13 GRAD(Rho)z -0.1781298E-13 Laplacian 0.7655560E+00 (-1/4)Del**2(Rho)) -0.1913890E+00 Diamond 0.2345796E+01 Metallicity 0.6793730E+01 Ellipticity 0.7840305E-02 Gb(Abramov) 0.3443002E+00 Vb(Abramov) -0.4972114E+00 Hb(Abramov) -0.1529112E+00 Ex_ueg -0.9346078E-01 Ec_ueg -0.1253654E-01 Delta_ex -0.8965640E-01 Delta_ec 0.1765091E-01 Delta_et -0.2434735E+00 Pxc 0.7455072E+01 Qxc -0.5079420E+01 3,-1 13 3 -1 2.719266 4.828297 -0.385070 Rho 0.2105674E+00 |GRAD(Rho)| 0.1234201E-11 GRAD(Rho)x -0.1035797E-11 GRAD(Rho)y 0.3758667E-12 GRAD(Rho)z -0.5559681E-12 Laplacian 0.7561093E+00 (-1/4)Del**2(Rho)) -0.1890273E+00 Diamond 0.2291537E+01 Metallicity 0.6792253E+01 Ellipticity 0.9388637E-02 Gb(Abramov) 0.3400051E+00 Vb(Abramov) -0.4909829E+00 Hb(Abramov) -0.1509778E+00 Ex_ueg -0.9252091E-01 Ec_ueg -0.1242830E-01 Delta_ex -0.8835052E-01 Delta_ec 0.1742150E-01 Delta_et -0.2400038E+00 Pxc 0.7444374E+01 Qxc -0.5071350E+01 3,-1 14 3 -1 1.273504 4.350384 -0.879048 Rho 0.1331761E+00 |GRAD(Rho)| 0.8123177E-15 GRAD(Rho)x 0.6354509E-15 GRAD(Rho)y 0.5060243E-15 GRAD(Rho)z 0.1303584E-17 Laplacian 0.5611511E+00 (-1/4)Del**2(Rho)) -0.1402878E+00 Diamond 0.9733894E+00 Metallicity 0.4264918E+01 Ellipticity 0.1017908E-01 Gb(Abramov) 0.1932445E+00 Vb(Abramov) -0.2462012E+00 Hb(Abramov) -0.5295673E-01 Ex_ueg -0.5022890E-01 Ec_ueg -0.7375407E-02 Delta_ex -0.5839502E-01 Delta_ec 0.1440007E-01 Delta_et -0.1878273E+00 Pxc 0.6810322E+01 Qxc -0.4055191E+01 3,-1 15 3 -1 -1.651864 3.792504 -0.341849 Rho 0.2120702E+00 |GRAD(Rho)| 0.1786535E-15 GRAD(Rho)x -0.3805550E-16 GRAD(Rho)y 0.1722797E-15 GRAD(Rho)z -0.2808084E-16 Laplacian 0.7651694E+00 (-1/4)Del**2(Rho)) -0.1912924E+00 Diamond 0.2342727E+01 Metallicity 0.6791851E+01 Ellipticity 0.8250699E-02 Gb(Abramov) 0.3440664E+00 Vb(Abramov) -0.4968405E+00 Hb(Abramov) -0.1527741E+00 Ex_ueg -0.9340235E-01 Ec_ueg -0.1252981E-01 Delta_ex -0.8959679E-01 Delta_ec 0.1763801E-01 Delta_et -0.2432642E+00 Pxc 0.7454410E+01 Qxc -0.5079758E+01 3,-1 16 3 -1 -1.456008 2.633923 -1.331915 Rho 0.2106366E+00 |GRAD(Rho)| 0.2343013E-15 GRAD(Rho)x 0.2799952E-16 GRAD(Rho)y 0.1000448E-15 GRAD(Rho)z -0.2100100E-15 Laplacian 0.7561027E+00 (-1/4)Del**2(Rho)) -0.1890257E+00 Diamond 0.2292586E+01 Metallicity 0.6796033E+01 Ellipticity 0.8997712E-02 Gb(Abramov) 0.3401213E+00 Vb(Abramov) -0.4912168E+00 Hb(Abramov) -0.1510956E+00 Ex_ueg -0.9256147E-01 Ec_ueg -0.1243297E-01 Delta_ex -0.8835825E-01 Delta_ec 0.1742160E-01 Delta_et -0.2400174E+00 Pxc 0.7444838E+01 Qxc -0.5071766E+01 3,-1 17 3 -1 -1.089752 2.450883 0.149393 Rho 0.2105803E+00 |GRAD(Rho)| 0.3466798E-15 GRAD(Rho)x 0.6268552E-16 GRAD(Rho)y -0.2594496E-15 GRAD(Rho)z 0.2212315E-15 Laplacian 0.7566910E+00 (-1/4)Del**2(Rho)) -0.1891728E+00 Diamond 0.2293939E+01 Metallicity 0.6787722E+01 Ellipticity 0.8683443E-02 Gb(Abramov) 0.3401238E+00 Vb(Abramov) -0.4910749E+00 Hb(Abramov) -0.1509511E+00 Ex_ueg -0.9252845E-01 Ec_ueg -0.1242917E-01 Delta_ex -0.8842286E-01 Delta_ec 0.1743992E-01 Delta_et -0.2402783E+00 Pxc 0.7444460E+01 Qxc -0.5070141E+01 3,-1 1 2 3 4 5 6 7 8 15 16 10 17 14 11 13 12 1 1 1 1 4 5 6 7 2 3 4 8 9 9 9 9 1.765055 1.768034 1.929523 1.768146 1.930227 1.768034 1.768149 1.764884 1.765120 1.768102 1.929794 1.768210 1.930502 1.768096 1.768214 1.764945 21 21 23 21 23 21 21 21 1 2 3 4 5 6 7 8 9 Mo O O O O O O O Mo 2.0349 -0.8372 -0.8412 -1.0300 -0.8416 -0.8406 -0.8381 -0.8420 2.0358 1.9912 1.9649 1.9637 1.9357 1.9635 1.9637 1.9649 1.9634 1.9912 6.2200 4.8440 4.8495 5.0699 4.8502 4.8490 4.8449 4.8507 6.2193 3.7538 0.0283 0.0279 0.0244 0.0279 0.0279 0.0283 0.0279 3.7537 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 9 Mo O O O O O O O Mo 3.041597 -1.125213 -1.128876 -1.315454 -1.129528 -1.128009 -1.125822 -1.130209 3.041514 2.277300 -0.917427 -0.919084 -1.040971 -0.919881 -0.918197 -0.918463 -0.920882 2.277605 13.381562 -3.672216 -3.755762 -1.523762 1.484429 1.473942 1.428591 -3.734222 -7.082561 -3.30260956 -40.42938451 5.96635289 41.00048449 45.76218035 -39.84090548 4.93177446 -123.39434675 30.39678804 77.63216640 -46.7897 77.9700 -41.5826 -63.2191 -7.4998 -81.1212 Mar05-2024 00:22:30 Nodes: 1 Procs: 1 Mar05-2024 00:22:31 Nodes: 1 Procs: 1 0 Mar05-2024 00:22:31 Nodes: 1 Procs: 1 Mar05-2024 00:22:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 00:22:33 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -2.98114577 -2.98114654 -2.98114871 -2.98114700 -2.98115034 GEOMETRY CONVERGED