ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 16:41:07 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.02 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 Feb09-2023 16:41:07 Nodes: 1 Procs: 1 Feb09-2023 16:41:07 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 16:41:08 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.67 0.03 0.74 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 Feb09-2023 16:41:07 Nodes: 1 Procs: 1 Feb09-2023 16:41:07 Nodes: 1 Procs: 1 0 Feb09-2023 16:41:08 Nodes: 1 Procs: 1 Feb09-2023 16:41:08 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 16:41:09 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) 0.41 0.02 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 Feb09-2023 16:41:07 Nodes: 1 Procs: 1 Feb09-2023 16:41:07 Nodes: 1 Procs: 1 0 Feb09-2023 16:41:08 Nodes: 1 Procs: 1 Feb09-2023 16:41:08 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb09-2023 16:41:09 Nodes: 1 Procs: 1 Feb09-2023 16:41:09 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 16:41:10 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 303.8758 AuxInfo=1/1/N:1;9;6;2;3;4;5;7;8/rA:10nMoO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.107,3.0608,-.5598;-2.1569,4.3663,-.1481;-1.8299,2.2206,-2.1002;.6584,3.7131,-.8706;2.2878,5.6524,-2.3959;3.5632,4.5685,-.0125;1.2677,6.4736,.0734;-1.0644,1.9635,.769;1.9269,5.1358,-.7888;3.6586,4.7389,.9506;/R:/0/N:9,1,6,5,7,2,3,8,4/E:(4,5)(6,7,8)/CRV: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 Feb09-2023 16:41:08 1 1 Molybdenum TZP 3d t21.O ADF 2019 Feb09-2023 16:41:09 1 1 Oxygen TZP 1s t21.H ADF 2019 Feb09-2023 16:41:07 1 1 Hydrogen TZP 1 1 -2.94596279 0.14281090 0.00100000 F 0.04151187 0.00066667 F 0.14281090 0.04151187 0.06013753 0.01000000 F 0.01796707 0.00666667 F Cartesian 303.8758 AuxInfo=1/1/N:1;9;6;2;3;4;5;7;8/rA:10nMoO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1211,3.0632,-.5724;-2.1857,4.3874,-.144;-1.7697,2.2332,-2.0538;.6679,3.7227,-.8837;2.2919,5.6603,-2.4039;3.5613,4.5615,-.0163;1.262,6.4726,.0715;-1.0787,1.9325,.7688;1.9249,5.1358,-.7966;3.6516,4.7242,.9476;/R:/0/N:9,1,6,5,7,2,3,8,4/E:(4,5)(6,7,8)/CRV:4.1,5.1,6.1,7.1,8.1 2 2 -2.95634056 0.05163117 0.00100000 F 0.01909770 0.00066667 F 0.05163117 0.01909770 0.05716416 0.01000000 F 0.01809453 0.00666667 F Cartesian 303.8758 AuxInfo=1/1/N:1;9;6;2;3;4;5;7;8/rA:10nMoO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1287,3.0632,-.5733;-2.2077,4.3913,-.1547;-1.7156,2.2625,-1.9967;.6839,3.7325,-.8942;2.2921,5.6655,-2.4133;3.5575,4.5545,-.0204;1.2543,6.4714,.0691;-1.0916,1.9096,.7602;1.9207,5.1377,-.8054;3.6393,4.7053,.9458;/R:/0/N:9,1,6,5,7,2,3,8,4/E:(4,5)(6,7,8)/CRV:4.1,5.1,6.1,7.1,8.1 3 3 -2.95839407 0.03580742 0.00100000 F 0.01026126 0.00066667 F 0.03580742 0.01026126 0.01658983 0.01000000 F 0.00471562 0.00666667 T Cartesian 303.8758 AuxInfo=1/1/N:1;9;6;2;3;4;5;7;8/rA:10nMoO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1271,3.0628,-.568;-2.207,4.39,-.1544;-1.7301,2.2549,-2.0132;.6867,3.7321,-.8921;2.2929,5.666,-2.4126;3.5608,4.5572,-.0203;1.256,6.4726,.0702;-1.0925,1.9116,.7656;1.9225,5.1386,-.8041;3.642,4.7076,.9461;/R:/0/N:9,1,6,5,7,2,3,8,4/E:(4,5)(6,7,8)/CRV:4.1,5.1,6.1,7.1,8.1 4 4 -2.95890754 0.00959895 0.00100000 F 0.00281231 0.00066667 F 0.00959895 0.00281231 0.01113723 0.01000000 F 0.00470838 0.00666667 T Cartesian 303.8758 AuxInfo=1/1/N:1;9;6;2;3;4;5;7;8/rA:10nMoO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1283,3.0624,-.5668;-2.2115,4.3898,-.1656;-1.7243,2.2482,-2.0085;.6929,3.7336,-.8941;2.2893,5.6736,-2.4112;3.5642,4.5569,-.0253;1.2552,6.4703,.0779;-1.0992,1.9181,.7718;1.922,5.1402,-.8034;3.644,4.7003,.9423;/R:/0/N:9,1,6,5,7,2,3,8,4/E:(4,5)(6,7,8)/CRV:4.1,5.1,6.1,7.1,8.1 5 5 -2.95895010 0.00395100 0.00100000 F 0.00120262 0.00066667 F 0.00395100 0.00120262 0.00550078 0.01000000 T 0.00189645 0.00666667 T Cartesian 303.8758 AuxInfo=1/1/N:1;9;6;2;3;4;5;7;8/rA:10nMoO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1286,3.0613,-.5655;-2.2103,4.3894,-.1662;-1.7254,2.2475,-2.0069;.6984,3.7335,-.8974;2.2903,5.6766,-2.4114;3.566,4.5582,-.026;1.2525,6.4698,.0781;-1.1023,1.9192,.7738;1.9221,5.1412,-.804;3.6416,4.6967,.9426;/R:/0/N:9,1,6,5,7,2,3,8,4/E:(4,5)(6,7,8)/CRV:4.1,5.1,6.1,7.1,8.1 6 6 CONVERGED -2.95895922 0.00086902 0.00100000 T 0.00031110 0.00066667 T 0.00086902 0.00031110 0.00360902 0.01000000 T 0.00144841 0.00666667 T NOSYM -1 Mo O O O O O O O Mo H 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 1.00782500 1.000000 298.150000 957.7234 4962.6854 5005.6020 1 NOSYM 298.15 43.079 31.543 24.112 98.733 0.889 0.889 23.020 24.797 2.981 2.981 26.034 31.996 306.09 110.57 437.23 0.817726 -50.446 -31.444 -12.694 136.917 145.645 154.695 190.408 221.939 234.809 260.571 278.128 305.493 306.938 313.555 386.969 649.034 736.314 769.087 854.906 857.906 907.782 912.246 942.617 3624.850 Mo O O O O O O O Mo H -0.010 -0.005 0.003 -0.010 0.027 -0.103 0.182 0.097 -0.134 0.090 -0.094 0.390 -0.311 -0.117 -0.085 0.183 0.149 -0.220 0.091 0.036 0.027 -0.274 -0.074 -0.051 0.013 -0.003 0.028 0.444 0.411 -0.279 -0.013 0.001 -0.020 -0.128 0.009 -0.360 0.118 -0.353 0.126 -0.051 0.067 -0.096 -0.141 0.260 0.070 0.067 -0.195 -0.260 0.154 -0.113 0.314 -0.001 0.292 0.227 0.007 0.007 0.020 0.202 -0.321 -0.253 -0.093 -0.049 0.017 -0.402 -0.321 0.083 0.144 -0.055 -0.078 -0.235 0.364 0.154 0.148 -0.140 -0.064 -0.052 -0.260 0.001 0.422 0.329 -0.098 0.094 -0.158 -0.078 0.073 0.089 -0.004 0.076 -0.062 -0.038 0.104 -0.027 0.012 0.324 0.172 -0.058 0.106 0.070 -0.046 0.049 -0.043 0.016 -0.120 -0.076 -0.050 -0.356 -0.567 0.023 0.098 0.192 -0.025 -0.096 -0.025 0.025 -0.107 0.068 0.008 0.220 0.452 -0.171 -0.008 0.001 -0.058 0.034 0.012 0.021 -0.192 -0.077 0.057 -0.002 -0.005 -0.011 -0.106 -0.118 -0.009 0.035 0.029 0.007 0.070 0.071 -0.017 0.178 0.068 -0.008 0.001 -0.006 0.053 0.447 0.808 -0.139 0.041 0.174 0.018 -0.365 -0.154 0.065 0.447 0.104 -0.107 0.049 -0.103 -0.027 -0.202 -0.151 -0.048 -0.087 -0.179 0.022 -0.231 -0.157 -0.030 0.427 0.092 -0.063 -0.049 -0.089 0.013 0.206 0.363 -0.080 0.007 0.004 -0.022 0.037 0.022 0.000 -0.033 -0.018 0.004 0.007 -0.003 0.085 -0.002 -0.095 0.005 0.030 -0.011 -0.092 -0.031 0.054 -0.029 0.093 0.030 -0.003 -0.020 0.009 0.026 -0.320 -0.921 0.068 -0.002 0.005 -0.022 0.021 0.018 0.002 -0.037 -0.025 0.006 0.029 -0.031 0.192 -0.200 0.062 -0.103 -0.135 0.071 0.292 0.209 -0.066 0.153 0.106 0.033 -0.004 0.011 -0.013 -0.070 -0.691 -0.278 0.389 0.004 -0.007 0.039 0.151 0.144 -0.033 0.303 0.095 -0.143 -0.215 0.046 -0.428 0.036 -0.233 0.034 0.042 0.375 -0.038 0.446 0.136 0.167 0.063 -0.030 0.035 -0.135 -0.078 0.027 -0.323 -0.127 0.065 0.009 -0.030 0.014 0.110 0.056 -0.026 0.040 0.030 -0.032 -0.214 0.369 -0.271 -0.469 -0.128 -0.130 0.088 -0.057 0.158 -0.222 -0.069 -0.099 -0.097 -0.028 0.028 0.117 0.007 0.044 -0.171 -0.506 0.244 -0.114 -0.062 0.008 0.279 0.276 -0.025 0.194 0.030 -0.192 -0.224 0.174 0.283 0.141 0.152 0.052 0.022 -0.018 -0.031 -0.143 -0.114 -0.048 0.336 0.028 0.090 0.012 -0.029 -0.027 0.329 0.510 -0.133 -0.047 0.112 0.023 0.105 0.298 0.022 0.183 -0.551 0.330 -0.008 0.001 -0.003 -0.012 0.020 0.007 0.006 -0.004 0.003 -0.003 0.010 -0.024 -0.012 -0.448 -0.487 0.004 -0.002 0.002 0.006 -0.015 0.005 -0.030 0.012 -0.119 0.158 -0.088 0.724 0.289 -0.330 -0.108 0.008 -0.026 -0.004 -0.025 0.057 0.024 0.006 -0.002 0.007 0.020 0.037 -0.056 -0.278 0.346 0.119 0.001 -0.010 0.004 -0.014 -0.051 0.015 -0.027 -0.007 0.019 -0.032 0.019 -0.064 0.024 0.057 -0.035 0.049 -0.201 -0.079 -0.244 0.483 0.209 0.067 -0.024 0.065 0.165 0.320 -0.503 0.077 -0.019 0.016 0.010 -0.092 0.043 -0.083 -0.411 0.132 -0.240 -0.078 0.047 0.016 0.150 0.011 0.162 0.014 -0.163 0.462 -0.498 -0.357 -0.058 -0.168 -0.145 0.024 -0.082 0.045 -0.028 0.051 0.140 0.191 -0.028 0.080 0.115 0.173 0.016 -0.094 -0.284 0.085 0.005 0.002 -0.001 -0.013 0.014 0.004 -0.009 -0.011 -0.019 -0.084 -0.059 -0.010 -0.026 0.010 -0.003 -0.695 0.261 -0.273 0.005 -0.026 -0.036 0.000 -0.015 0.017 0.125 -0.027 0.056 0.398 -0.307 -0.296 0.001 0.001 -0.000 -0.002 0.003 0.001 -0.002 -0.002 -0.004 -0.016 -0.010 -0.001 -0.006 -0.008 0.032 -0.000 -0.018 -0.068 -0.013 0.008 -0.004 -0.000 -0.003 0.003 0.014 -0.000 0.007 -0.894 0.438 -0.047 0.072 0.029 -0.013 -0.094 0.084 0.031 -0.055 -0.065 -0.107 -0.681 -0.555 0.027 -0.022 -0.060 0.090 0.123 -0.048 0.078 0.028 -0.108 -0.033 -0.010 -0.092 0.105 0.042 0.110 -0.019 0.268 -0.152 0.088 0.056 -0.070 0.174 -0.132 0.154 0.007 -0.200 -0.230 -0.458 -0.012 -0.003 -0.010 0.000 0.000 -0.000 0.001 -0.001 0.000 0.001 -0.002 -0.001 -0.006 0.503 -0.604 0.001 0.001 0.000 -0.003 0.002 0.000 -0.049 0.170 0.085 0.472 -0.573 -0.184 -0.187 -0.291 -0.460 0.016 -0.002 -0.006 -0.000 -0.000 0.003 0.001 0.000 0.001 0.000 0.003 0.002 0.009 -0.164 0.133 -0.002 -0.002 -0.001 0.008 -0.004 0.001 0.002 -0.000 0.000 -0.019 0.024 0.007 -0.008 -0.012 -0.022 0.030 0.030 0.013 -0.151 -0.205 0.648 -0.034 0.009 0.031 -0.219 0.422 0.299 0.001 -0.016 0.019 0.060 -0.041 -0.163 0.399 -0.048 -0.005 0.074 0.024 -0.010 -0.354 0.422 0.128 -0.198 -0.260 -0.452 0.214 0.162 -0.012 0.012 0.019 -0.047 0.003 0.001 -0.001 0.011 -0.009 -0.012 -0.001 -0.348 0.406 -0.023 -0.022 0.009 -0.014 0.000 -0.000 0.016 0.006 -0.003 -0.010 0.007 0.003 -0.006 -0.006 -0.010 -0.177 -0.134 0.006 0.121 0.206 -0.555 0.054 -0.018 0.018 -0.291 0.584 0.365 -0.002 -0.009 0.009 0.036 -0.110 0.029 -0.063 0.065 0.032 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.001 0.000 -0.000 -0.000 -0.000 0.001 -0.006 -0.008 -0.062 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.092 0.137 0.984 -50.445928 -31.444155 -12.694012 136.917224 145.644859 154.694739 190.408185 221.938845 234.809415 260.571322 278.127578 305.492960 306.937999 313.555416 386.969498 649.034371 736.314271 769.086999 854.906354 857.906120 907.781599 912.246203 942.616620 3624.849837 585.756866 184.097309 0.000000 482.979702 1245.791370 459.753667 1933.582904 484.595046 568.286298 418.524726 140.798931 65.265448 57.014231 126.454944 572.441755 3383.507799 312.390819 8936.682597 2501.153744 2405.109842 2000.019384 19.460897 502.946079 363.443072 -7.406646 -1.450993 0.000000 16.575439 45.479800 17.827023 92.284015 26.958167 33.447277 27.335424 9.815705 4.997613 4.386438 9.938668 55.524686 550.443754 57.655342 1722.780207 535.965707 517.193135 455.086183 4.449928 118.832324 330.220845 -50.446 -31.444 -12.694 14.260 -20.308 22.178 -0.073 0.019 0.010 -0.040 -0.028 -0.051 -0.033 -0.028 -0.013 7.844 1.915 2.799 0.00012490 -0.00025611 0.00050500 16.230425 16.409184 27.131076 1.000000 298.150000 957.7234 4962.6854 5005.6020 1 NOSYM 298.15 43.079 31.543 30.541 105.162 0.889 0.889 23.613 25.390 2.981 2.981 28.020 33.981 303.8758 AuxInfo=1/1/N:1;9;6;2;3;4;5;7;8/rA:10nMoO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1286,3.0613,-.5655;-2.2103,4.3894,-.1662;-1.7254,2.2475,-2.0069;.6984,3.7335,-.8974;2.2903,5.6766,-2.4114;3.566,4.5582,-.026;1.2525,6.4698,.0781;-1.1023,1.9192,.7738;1.9221,5.1412,-.804;3.6416,4.6967,.9426;/R:/0/N:9,1,6,5,7,2,3,8,4/E:(4,5)(6,7,8)/CRV: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 -8.589 -8.283 -8.034 -7.851 -7.656 -7.415 -7.351 -6.813 -6.797 -6.451 -3.287 -3.250 -2.450 -2.082 -2.002 -1.365 -0.847 -0.786 -0.372 -0.069 A A A A A A A A A A A A A A A A A A A A 0.00000000015796 0.00005050832406 0.00003832368882 1 2 3 4 5 6 7 8 9 10 42 42 8 8 8 8 8 8 8 1 -1.128589 3.061330 -0.565479 1.922138 5.141153 -0.803989 -2.210333 4.389419 -0.166164 -1.725366 2.247479 -2.006894 0.698416 3.733453 -0.897363 2.290275 5.676570 -2.411363 3.566032 4.558230 -0.026008 1.252464 6.469836 0.078114 -1.102291 1.919227 0.773752 3.641563 4.696744 0.942581 1 3 -3 -1.128589 3.061330 -0.565479 Rho 0.1240648E+06 3,-3 2 3 -3 1.922138 5.141153 -0.803989 Rho 0.1240650E+06 3,-3 3 3 -3 -2.210333 4.389419 -0.166164 Rho 0.3193394E+03 3,-3 4 3 -3 -1.725366 2.247479 -2.006894 Rho 0.3193315E+03 3,-3 5 3 -3 0.698416 3.733453 -0.897363 Rho 0.3188930E+03 3,-3 6 3 -3 2.290275 5.676570 -2.411363 Rho 0.3194486E+03 3,-3 7 3 -3 3.566032 4.558230 -0.026008 Rho 0.3187804E+03 3,-3 8 3 -3 1.252464 6.469836 0.078114 Rho 0.3194644E+03 3,-3 9 3 -3 -1.102291 1.919227 0.773752 Rho 0.3193329E+03 3,-3 10 3 -3 3.641563 4.696744 0.942581 Rho 0.4582765E+00 3,-3 11 3 -1 -0.172658 3.424986 -0.734848 Rho 0.1174526E+00 |GRAD(Rho)| 0.6882449E-15 GRAD(Rho)x 0.6342854E-15 GRAD(Rho)y 0.2412282E-15 GRAD(Rho)z -0.1147696E-15 Laplacian 0.5105334E+00 (-1/4)Del**2(Rho)) -0.1276334E+00 Diamond 0.7687421E+00 Metallicity 0.3802125E+01 Ellipticity 0.1115391E-01 Gb(Abramov) 0.1659686E+00 Vb(Abramov) -0.2043038E+00 Hb(Abramov) -0.3833522E-01 Ex_ueg -0.4248168E-01 Ec_ueg -0.6393890E-02 Delta_ex -0.5164515E-01 Delta_ec 0.1367856E-01 Delta_et -0.1750578E+00 Pxc 0.6644106E+01 Qxc -0.3775627E+01 3,-1 12 3 -1 -1.449653 2.625660 -1.334919 Rho 0.2152636E+00 |GRAD(Rho)| 0.2659156E-13 GRAD(Rho)x 0.1157567E-13 GRAD(Rho)y -0.2113986E-13 GRAD(Rho)z -0.1123483E-13 Laplacian 0.7709236E+00 (-1/4)Del**2(Rho)) -0.1927309E+00 Diamond 0.2403592E+01 Metallicity 0.6911188E+01 Ellipticity 0.1058770E-01 Gb(Abramov) 0.3504872E+00 Vb(Abramov) -0.5082434E+00 Hb(Abramov) -0.1577563E+00 Ex_ueg -0.9528234E-01 Ec_ueg -0.1274594E-01 Delta_ex -0.9062119E-01 Delta_ec 0.1770114E-01 Delta_et -0.2443953E+00 Pxc 0.7475505E+01 Qxc -0.5119512E+01 3,-1 13 3 -1 1.562933 5.853943 -0.333167 Rho 0.2320920E+00 |GRAD(Rho)| 0.8182496E-15 GRAD(Rho)x 0.3104613E-15 GRAD(Rho)y -0.6583276E-15 GRAD(Rho)z -0.3738329E-15 Laplacian 0.8262631E+00 (-1/4)Del**2(Rho)) -0.2065658E+00 Diamond 0.2849455E+01 Metallicity 0.7310188E+01 Ellipticity 0.8252191E-02 Gb(Abramov) 0.3893830E+00 Vb(Abramov) -0.5722002E+00 Hb(Abramov) -0.1828172E+00 Ex_ueg -0.1053413E+00 Ec_ueg -0.1389417E-01 Delta_ex -0.9919884E-01 Delta_ec 0.1885783E-01 Delta_et -0.2626718E+00 Pxc 0.7581691E+01 Qxc -0.5260353E+01 3,-1 14 3 -1 2.778083 4.845245 -0.368495 Rho 0.1465165E+00 |GRAD(Rho)| 0.4717982E-14 GRAD(Rho)x -0.1082847E-15 GRAD(Rho)y 0.1490954E-14 GRAD(Rho)z -0.4474895E-14 Laplacian 0.5548773E+00 (-1/4)Del**2(Rho)) -0.1387193E+00 Diamond 0.1103139E+01 Metallicity 0.5057010E+01 Ellipticity 0.1096136E+00 Gb(Abramov) 0.2093971E+00 Vb(Abramov) -0.2800748E+00 Hb(Abramov) -0.7067774E-01 Ex_ueg -0.5704714E-01 Ec_ueg -0.8220895E-02 Delta_ex -0.5934843E-01 Delta_ec 0.1434363E-01 Delta_et -0.1907178E+00 Pxc 0.6939285E+01 Qxc -0.4137615E+01 3,-1 15 3 -1 -1.708738 3.769826 -0.351799 Rho 0.2155629E+00 |GRAD(Rho)| 0.6593839E-15 GRAD(Rho)x 0.7589415E-18 GRAD(Rho)y 0.6479734E-15 GRAD(Rho)z 0.1221354E-15 Laplacian 0.7751201E+00 (-1/4)Del**2(Rho)) -0.1937800E+00 Diamond 0.2421456E+01 Metallicity 0.6889709E+01 Ellipticity 0.1090888E-01 Gb(Abramov) 0.3517014E+00 Vb(Abramov) -0.5096227E+00 Hb(Abramov) -0.1579213E+00 Ex_ueg -0.9545905E-01 Ec_ueg -0.1276623E-01 Delta_ex -0.9115164E-01 Delta_ec 0.1779863E-01 Delta_et -0.2457943E+00 Pxc 0.7477467E+01 Qxc -0.5121272E+01 3,-1 16 3 -1 2.118047 5.429656 -1.664580 Rho 0.2300490E+00 |GRAD(Rho)| 0.1059127E-14 GRAD(Rho)x -0.2731241E-15 GRAD(Rho)y -0.1510023E-15 GRAD(Rho)z 0.1012103E-14 Laplacian 0.8071876E+00 (-1/4)Del**2(Rho)) -0.2017969E+00 Diamond 0.2739190E+01 Metallicity 0.7373479E+01 Ellipticity 0.1301335E-01 Gb(Abramov) 0.3825221E+00 Vb(Abramov) -0.5632474E+00 Hb(Abramov) -0.1807252E+00 Ex_ueg -0.1041067E+00 Ec_ueg -0.1375394E-01 Delta_ex -0.9660231E-01 Delta_ec 0.1831833E-01 Delta_et -0.2544185E+00 Pxc 0.7569229E+01 Qxc -0.5273534E+01 3,-1 17 3 -1 1.264213 4.404791 -0.848476 Rho 0.1566078E+00 |GRAD(Rho)| 0.5299735E-16 GRAD(Rho)x -0.1984090E-16 GRAD(Rho)y 0.4689174E-16 GRAD(Rho)z 0.1470449E-16 Laplacian 0.6479190E+00 (-1/4)Del**2(Rho)) -0.1619798E+00 Diamond 0.1365153E+01 Metallicity 0.4839287E+01 Ellipticity 0.1499594E-01 Gb(Abramov) 0.2386309E+00 Vb(Abramov) -0.3152821E+00 Hb(Abramov) -0.7665119E-01 Ex_ueg -0.6234519E-01 Ec_ueg -0.8867842E-02 Delta_ex -0.7015800E-01 Delta_ec 0.1596698E-01 Delta_et -0.2130693E+00 Pxc 0.7030480E+01 Qxc -0.4393943E+01 3,-1 18 3 -1 -1.116907 2.450388 0.150131 Rho 0.2148666E+00 |GRAD(Rho)| 0.1617084E-15 GRAD(Rho)x -0.4381956E-16 GRAD(Rho)y -0.1550951E-15 GRAD(Rho)z 0.1322727E-16 Laplacian 0.7703515E+00 (-1/4)Del**2(Rho)) -0.1925879E+00 Diamond 0.2396013E+01 Metallicity 0.6895076E+01 Ellipticity 0.1080668E-01 Gb(Abramov) 0.3497099E+00 Vb(Abramov) -0.5068320E+00 Hb(Abramov) -0.1571220E+00 Ex_ueg -0.9504813E-01 Ec_ueg -0.1271904E-01 Delta_ex -0.9050800E-01 Delta_ec 0.1769201E-01 Delta_et -0.2442204E+00 Pxc 0.7472900E+01 Qxc -0.5115755E+01 3,-1 19 3 -1 3.620771 4.667195 0.724847 Rho 0.3309922E+00 |GRAD(Rho)| 0.1152575E-14 GRAD(Rho)x -0.6562483E-15 GRAD(Rho)y 0.9178241E-15 GRAD(Rho)z -0.2353015E-15 Laplacian -0.1725337E+01 (-1/4)Del**2(Rho)) 0.4313342E+00 Diamond 0.6283040E+01 Metallicity -0.6325607E+01 Ellipticity 0.1821664E-02 Gb(Abramov) 0.1671856E+00 Vb(Abramov) -0.7657055E+00 Hb(Abramov) -0.5985198E+00 Ex_ueg -0.1690994E+00 Ec_ueg -0.2095674E-01 Delta_ex 0.1740917E+00 Delta_ec 0.6022171E-01 Delta_et -0.1449379E+01 Pxc 0.8068975E+01 Qxc 0.2890846E+01 3,-1 1 2 3 4 5 6 7 8 9 15 12 11 18 17 16 14 19 13 1 1 1 1 4 5 6 6 7 2 3 4 8 9 9 9 10 9 1.758819 1.759595 1.974802 1.760293 1.867574 1.733738 1.909827 0.981354 1.729731 1.758913 1.759686 1.975057 1.760388 1.867863 1.733807 1.911044 0.981565 1.729785 21 21 23 21 23 21 23 17 21 1 2 3 4 5 6 7 8 9 10 Mo O O O O O O O Mo H 2.0649 -0.8101 -0.8131 -0.9966 -0.7312 -0.7593 -0.7306 -0.8123 2.2586 0.3297 1.9880 1.9685 1.9677 1.9404 1.9804 1.8879 1.9817 1.9676 1.9691 0.5737 6.1989 4.8123 4.8163 5.0312 4.7178 4.8406 4.7148 4.8156 6.1330 0.0966 3.7482 0.0293 0.0291 0.0251 0.0331 0.0308 0.0341 0.0291 3.6394 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 9 10 Mo O O O O O O O Mo H 3.045241 -1.094418 -1.098064 -1.269884 -1.006419 -0.697643 -1.003257 -1.097421 3.098978 0.122888 2.281934 -0.881871 -0.879754 -0.996046 -0.750183 -0.812904 -0.766044 -0.880563 2.277020 0.408410 3.400628 -1.161687 -1.156324 -1.520703 -0.994588 -0.996242 -1.019157 -1.168215 3.232569 0.383719 6.98635241 -17.12998376 5.56628192 19.31913451 23.99995231 19.36956433 8.05819970 -50.75499850 27.50328465 26.75504618 -50.3276 76.5060 -44.5261 -59.4858 -2.6839 -80.5174 Feb09-2023 16:41:07 Nodes: 1 Procs: 1 Feb09-2023 16:41:07 Nodes: 1 Procs: 1 0 Feb09-2023 16:41:08 Nodes: 1 Procs: 1 Feb09-2023 16:41:08 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb09-2023 16:41:09 Nodes: 1 Procs: 1 Feb09-2023 16:41:09 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb09-2023 16:41:10 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -2.94596279 -2.95634056 -2.95839407 -2.95890754 -2.95895010 -2.95895922 GEOMETRY CONVERGED