ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 17:38:06 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 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 17:38:06 Nodes: 1 Procs: 1 Feb09-2023 17:38:06 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 17:38:06 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.02 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 17:38:06 Nodes: 1 Procs: 1 Feb09-2023 17:38:06 Nodes: 1 Procs: 1 0 Feb09-2023 17:38:06 Nodes: 1 Procs: 1 Feb09-2023 17:38:07 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 17:38:08 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 0.48 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 17:38:06 Nodes: 1 Procs: 1 Feb09-2023 17:38:06 Nodes: 1 Procs: 1 0 Feb09-2023 17:38:06 Nodes: 1 Procs: 1 Feb09-2023 17:38:07 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb09-2023 17:38:08 Nodes: 1 Procs: 1 Feb09-2023 17:38:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 17:38:09 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 431.8145999999999 AuxInfo=1/1/N:3;6;4;7;1;2;5;8;9;10;11;12/rA:13nOOMoMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4728,-.648,-1.0446;-.9675,1.8088,-.274;-2.6782,1.148,-.4719;-1.0195,-1.8216,-1.337;.4848,-.8022,-1.0587;.8237,1.0532,-.5061;-1.0838,-3.3524,-.3169;1.7274,1.9054,-1.6678;1.7348,1.1295,.9273;-3.4566,2.0389,-1.6686;-3.6099,1.3084,1.0971;-1.0343,-2.394,-2.923;-.9744,-3.2495,.6627;/R:/0/N:4,3,6,7,12,10,11,8,9,1,5,2/E:(2,3)(6,7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1 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.O ADF 2019 Feb09-2023 17:38:08 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Feb09-2023 17:38:07 1 1 Molybdenum TZP 3d t21.H ADF 2019 Feb09-2023 17:38:06 1 1 Hydrogen TZP 1 1 -3.49300634 0.15347297 0.00100000 F 0.03957032 0.00066667 F 0.15347297 0.03957032 0.06448887 0.01000000 F 0.01545289 0.00666667 F Cartesian 431.8145999999999 AuxInfo=1/1/N:3;6;4;7;1;2;5;8;9;10;11;12/rA:13nOOMoMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4712,-.6717,-1.0402;-.9447,1.8172,-.2592;-2.6807,1.1469,-.4586;-1.0221,-1.8209,-1.3341;.4839,-.799,-1.0585;.8227,1.0559,-.5021;-1.0795,-3.3562,-.31;1.7233,1.9131,-1.6692;1.7411,1.1249,.933;-3.4943,2.0595,-1.6587;-3.579,1.2963,1.0327;-1.0454,-2.3899,-2.9254;-.9804,-3.2515,.6687;/R:/0/N:4,3,6,7,12,10,11,8,9,1,5,2/E:(2,3)(6,7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1 2 2 -3.50472217 0.04310129 0.00100000 F 0.01610154 0.00066667 F 0.04310129 0.01610154 0.04945108 0.01000000 F 0.01284754 0.00666667 F Cartesian 431.8145999999999 AuxInfo=1/1/N:3;6;4;7;1;2;5;8;9;10;11;12/rA:13nOOMoMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4678,-.6972,-1.0443;-.9192,1.8232,-.2454;-2.6805,1.1475,-.4559;-1.0228,-1.8209,-1.3347;.4852,-.7962,-1.0617;.8214,1.0588,-.5005;-1.0764,-3.3567,-.3023;1.7156,1.9234,-1.671;1.7427,1.1211,.9363;-3.5173,2.0702,-1.6342;-3.5595,1.2861,.9832;-1.052,-2.3904,-2.9278;-.9958,-3.2443,.6766;/R:/0/N:4,3,6,7,12,10,11,8,9,1,5,2/E:(2,3)(6,7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1 3 3 -3.50679470 0.03366457 0.00100000 F 0.00893702 0.00066667 F 0.03366457 0.00893702 0.00814235 0.01000000 T 0.00320809 0.00666667 T Cartesian 431.8145999999999 AuxInfo=1/1/N:3;6;4;7;1;2;5;8;9;10;11;12/rA:13nOOMoMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4665,-.7041,-1.0479;-.9121,1.8241,-.2449;-2.6788,1.1483,-.4604;-1.0211,-1.8221,-1.3365;.4875,-.7963,-1.0638;.822,1.059,-.5012;-1.0738,-3.357,-.3006;1.7149,1.9263,-1.6718;1.7424,1.1205,.9371;-3.5202,2.0736,-1.6318;-3.5663,1.2863,.9913;-1.0511,-2.3935,-2.9294;-1.0032,-3.2405,.6784;/R:/0/N:4,3,6,7,12,10,11,8,9,1,5,2/E:(2,3)(6,7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1 4 4 -3.50727509 0.01004986 0.00100000 F 0.00307021 0.00066667 F 0.01004986 0.00307021 0.01478576 0.01000000 F 0.00436863 0.00666667 T Cartesian 431.8145999999999 AuxInfo=1/1/N:3;6;4;7;1;2;5;8;9;10;11;12/rA:13nOOMoMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4656,-.7127,-1.0524;-.9043,1.825,-.2427;-2.6763,1.1495,-.4654;-1.019,-1.8238,-1.3392;.4904,-.7963,-1.0673;.8217,1.0594,-.502;-1.07,-3.3567,-.2979;1.7111,1.9324,-1.6722;1.7409,1.1207,.9379;-3.5228,2.0781,-1.624;-3.5647,1.2817,.993;-1.0496,-2.3996,-2.9307;-1.018,-3.233,.6813;/R:/0/N:4,3,6,7,12,10,11,8,9,1,5,2/E:(2,3)(6,7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1 5 5 -3.50731042 0.00441932 0.00100000 F 0.00123816 0.00066667 F 0.00441932 0.00123816 0.00771489 0.01000000 T 0.00252086 0.00666667 T Cartesian 431.8145999999999 AuxInfo=1/1/N:3;6;4;7;1;2;5;8;9;10;11;12/rA:13nOOMoMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4657,-.7148,-1.0531;-.9038,1.8251,-.2408;-2.6752,1.1502,-.467;-1.0182,-1.8249,-1.3405;.4916,-.7968,-1.0695;.8209,1.0588,-.5022;-1.0677,-3.3561,-.2963;1.7081,1.9351,-1.6717;1.7398,1.121,.938;-3.5239,2.0821,-1.6207;-3.5584,1.2765,.9907;-1.0481,-2.4031,-2.9313;-1.0257,-3.2285,.683;/R:/0/N:4,3,6,7,12,10,11,8,9,1,5,2/E:(2,3)(6,7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1 6 6 -3.50728725 0.00195638 0.00100000 F 0.00053790 0.00066667 T 0.00195638 0.00053790 0.00573996 0.01000000 T 0.00215395 0.00666667 T Cartesian 431.8145999999999 AuxInfo=1/1/N:3;6;4;7;1;2;5;8;9;10;11;12/rA:13nOOMoMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4656,-.7157,-1.0543;-.904,1.8252,-.2391;-2.6742,1.151,-.469;-1.0177,-1.826,-1.3419;.4924,-.7975,-1.0717;.8202,1.0579,-.5024;-1.0655,-3.3553,-.2948;1.7055,1.937,-1.6711;1.739,1.1208,.9377;-3.5248,2.0866,-1.6184;-3.5541,1.2719,.9906;-1.0461,-2.4071,-2.9316;-1.0315,-3.2243,.6844;/R:/0/N:4,3,6,7,12,10,11,8,9,1,5,2/E:(2,3)(6,7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1 7 7 -3.50725560 0.00163999 0.00100000 F 0.00044736 0.00066667 T 0.00163999 0.00044736 0.00547395 0.01000000 T 0.00207676 0.00666667 T Cartesian 431.8145999999999 AuxInfo=1/1/N:3;6;4;7;1;2;5;8;9;10;11;12/rA:13nOOMoMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4651,-.7157,-1.0557;-.9045,1.8257,-.238;-2.6733,1.152,-.4708;-1.0174,-1.8269,-1.3431;.493,-.7983,-1.0738;.8193,1.0569,-.5026;-1.0629,-3.3544,-.2934;1.7034,1.9381,-1.6705;1.7383,1.1204,.9372;-3.526,2.0913,-1.6159;-3.5507,1.2672,.9909;-1.0435,-2.4112,-2.9316;-1.037,-3.2204,.6857;/R:/0/N:4,3,6,7,12,10,11,8,9,1,5,2/E:(2,3)(6,7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1 8 8 CONVERGED -3.50722286 0.00074149 0.00100000 T 0.00032922 0.00066667 T 0.00074149 0.00032922 0.00252087 0.01000000 T 0.00085796 0.00666667 T NOSYM 1 O O Mo Mo O Mo O O O O O O H 15.99491400 15.99491400 97.90540600 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.000000 298.150000 4634.8069 4813.2367 8109.6472 1 NOSYM 298.15 44.125 33.558 39.230 116.914 0.889 0.889 29.723 31.501 2.981 2.981 37.427 43.389 647.01 183.22 867.04 1.012316 -96.181 -84.028 -68.338 -56.582 97.709 112.492 118.900 125.636 139.754 150.188 173.050 178.314 193.344 216.840 238.232 248.753 255.987 327.518 330.443 447.132 451.083 480.698 658.152 697.566 754.006 770.640 810.688 938.503 939.577 972.231 979.398 994.954 3527.972 O O Mo Mo O Mo O O O O O O H -0.008 0.044 -0.177 -0.004 0.007 -0.020 -0.000 0.002 0.006 -0.019 0.000 0.001 -0.008 -0.060 0.237 -0.000 -0.002 -0.006 -0.059 -0.020 -0.029 -0.040 -0.106 -0.117 0.044 0.131 -0.040 -0.048 0.078 0.106 0.054 -0.102 0.046 0.246 0.024 -0.011 -0.870 0.009 -0.012 -0.003 0.085 -0.310 -0.001 -0.083 0.230 -0.000 -0.004 0.002 -0.006 0.011 -0.026 -0.003 0.066 -0.227 -0.000 -0.005 0.000 0.009 0.240 0.312 -0.101 0.138 0.032 0.098 -0.142 -0.056 0.095 0.174 0.079 -0.089 -0.186 -0.037 0.047 -0.334 0.101 -0.225 0.463 0.289 -0.001 0.034 -0.122 -0.001 0.145 -0.443 -0.001 0.004 -0.018 -0.001 0.007 -0.018 -0.000 0.034 -0.123 0.000 0.002 -0.014 0.011 0.113 0.137 0.336 -0.040 0.210 -0.319 -0.096 0.195 -0.341 -0.014 0.221 0.329 -0.122 0.190 -0.004 -0.150 0.039 -0.012 0.213 0.125 0.057 0.042 -0.065 0.006 -0.002 0.002 0.002 -0.011 -0.005 0.055 -0.002 0.002 0.056 -0.042 0.052 0.003 0.010 0.003 -0.384 0.016 0.007 -0.039 0.006 -0.030 0.017 0.088 -0.011 -0.038 0.005 0.035 0.011 -0.101 0.009 -0.112 0.003 0.002 0.890 -0.059 -0.016 0.430 0.229 0.077 -0.083 -0.008 -0.005 -0.152 0.195 0.066 0.227 0.003 -0.003 0.432 -0.259 -0.082 -0.154 -0.195 -0.062 0.135 0.011 0.002 -0.129 -0.207 -0.048 -0.158 -0.199 -0.062 -0.123 0.197 0.043 -0.153 0.216 0.067 0.136 -0.002 0.000 -0.093 0.029 0.006 -0.027 0.007 0.005 0.002 -0.011 0.003 -0.007 0.029 -0.074 -0.014 0.003 0.005 -0.020 -0.010 -0.003 0.000 -0.030 0.069 0.263 -0.011 -0.005 -0.097 -0.151 -0.090 0.100 0.142 0.001 -0.085 0.171 0.096 0.085 -0.157 -0.007 -0.145 0.012 0.003 0.863 -0.050 -0.016 -0.164 -0.050 0.000 -0.010 -0.380 -0.184 -0.167 -0.082 0.047 -0.000 0.179 -0.064 0.147 -0.054 0.006 0.171 -0.079 0.042 0.000 0.329 0.132 0.111 -0.203 -0.096 0.159 0.213 0.043 -0.109 -0.214 -0.103 -0.150 0.209 0.040 -0.012 0.004 -0.001 0.025 0.497 0.111 0.081 0.014 -0.014 0.010 0.293 -0.007 0.124 -0.002 0.092 -0.001 -0.049 -0.177 -0.072 0.011 -0.016 -0.120 -0.002 0.106 0.015 0.181 0.144 -0.169 -0.282 -0.132 -0.069 0.350 0.061 0.129 -0.270 -0.123 0.096 0.299 0.054 -0.041 -0.292 -0.099 0.081 0.431 0.112 -0.026 -0.086 -0.025 -0.008 -0.259 -0.080 -0.048 -0.032 -0.016 -0.001 -0.079 -0.021 0.027 -0.087 -0.032 0.044 -0.036 -0.015 -0.011 -0.100 -0.043 -0.195 0.402 0.134 -0.202 0.388 0.123 0.214 0.382 0.129 0.237 0.384 0.122 -0.002 -0.119 -0.009 -0.045 -0.118 -0.041 -0.021 0.026 -0.085 0.001 0.000 -0.003 -0.001 -0.028 0.082 -0.010 -0.000 0.001 -0.020 -0.028 0.084 -0.004 0.027 -0.084 0.121 -0.004 0.000 0.301 -0.198 -0.029 -0.293 0.158 0.087 0.317 0.192 0.033 -0.290 -0.137 -0.075 -0.063 0.002 0.001 0.672 -0.035 -0.010 -0.067 -0.047 -0.106 -0.060 0.002 -0.000 -0.037 -0.044 -0.004 0.018 -0.003 -0.002 -0.071 0.056 0.098 -0.033 0.047 0.008 0.008 0.003 0.005 0.059 -0.112 -0.043 0.096 -0.235 -0.062 0.067 0.101 0.039 0.109 0.238 0.063 0.124 -0.006 -0.004 0.873 -0.043 -0.011 0.276 0.133 -0.013 -0.009 -0.049 -0.047 -0.152 0.138 0.059 0.002 -0.233 -0.075 -0.249 0.179 -0.072 0.156 0.135 0.063 -0.030 -0.268 -0.090 0.270 -0.072 -0.006 0.287 0.096 -0.014 -0.250 0.010 0.027 -0.290 0.078 -0.015 -0.027 -0.333 -0.051 -0.183 -0.302 -0.082 0.004 -0.128 0.192 -0.050 0.002 0.002 -0.014 -0.037 -0.029 0.041 0.007 0.004 0.026 0.121 -0.199 -0.021 0.029 0.027 -0.140 0.008 -0.002 0.059 -0.187 -0.075 0.023 0.025 0.003 0.088 0.176 0.069 0.038 -0.031 -0.002 -0.028 0.015 0.003 -0.877 0.044 0.013 -0.049 0.131 -0.428 0.005 0.019 -0.047 0.011 -0.018 0.035 -0.003 0.036 0.110 0.040 0.120 -0.435 -0.009 -0.025 0.032 -0.006 -0.218 -0.236 -0.041 -0.119 -0.057 -0.004 0.124 0.028 0.023 -0.131 -0.059 0.004 0.112 0.027 0.034 0.036 0.133 0.028 -0.584 -0.193 -0.002 -0.008 0.014 -0.000 0.245 -0.748 -0.002 -0.024 0.064 -0.000 -0.001 0.005 0.001 -0.006 0.009 0.002 -0.025 0.065 -0.001 0.003 0.012 -0.264 0.162 0.022 0.252 -0.135 -0.075 0.273 0.147 0.019 -0.263 -0.121 -0.070 0.004 0.017 -0.001 0.007 0.007 0.011 0.063 0.020 -0.173 -0.045 0.008 -0.001 -0.009 -0.033 -0.008 0.034 0.017 0.002 0.106 -0.035 0.193 -0.011 0.037 0.008 0.083 -0.028 -0.067 0.032 0.005 0.014 0.043 -0.070 -0.021 0.035 -0.008 -0.017 0.046 0.053 0.018 -0.400 -0.072 0.044 -0.844 -0.026 -0.043 -0.162 -0.072 0.209 0.015 0.042 0.015 0.013 0.025 -0.000 -0.007 0.108 -0.020 0.101 -0.058 0.090 -0.006 0.005 -0.005 -0.036 -0.096 -0.366 -0.003 0.010 0.000 -0.006 -0.030 -0.005 -0.016 0.018 0.012 -0.022 -0.061 -0.016 0.115 -0.575 0.237 0.285 -0.375 -0.339 0.151 0.158 0.063 -0.017 -0.269 -0.093 -0.060 0.056 0.017 -0.004 0.005 -0.003 -0.132 0.143 0.052 0.049 0.048 0.014 0.000 -0.007 -0.025 -0.247 -0.053 -0.317 -0.245 -0.227 0.239 0.285 -0.076 -0.385 0.283 -0.287 0.279 0.008 -0.046 0.014 0.021 -0.036 -0.022 -0.048 -0.098 -0.051 0.120 -0.029 -0.011 0.079 -0.016 -0.004 0.041 -0.000 0.000 -0.065 0.127 0.059 0.089 0.019 0.004 -0.006 -0.000 -0.002 -0.327 -0.028 -0.388 -0.326 -0.250 0.314 -0.273 0.034 0.335 -0.271 0.225 -0.261 -0.070 -0.000 0.002 -0.140 0.004 0.000 0.410 0.265 0.104 -0.014 -0.223 -0.074 0.050 -0.077 -0.023 0.036 0.093 0.021 -0.533 0.466 0.176 -0.061 -0.130 -0.039 -0.004 0.063 -0.100 0.044 0.021 0.149 0.042 0.104 -0.110 -0.039 0.009 0.107 -0.037 0.070 -0.082 -0.023 -0.072 0.083 -0.037 -0.114 -0.078 -0.500 -0.516 -0.207 -0.040 0.060 0.020 -0.019 0.168 0.052 0.174 -0.025 -0.005 -0.266 0.382 0.149 0.001 -0.126 -0.039 -0.027 -0.011 0.020 -0.004 0.031 0.082 -0.006 0.073 -0.047 0.011 -0.035 -0.142 0.009 -0.110 0.094 -0.116 0.020 -0.017 -0.204 0.033 0.020 0.132 0.085 0.033 0.031 0.849 0.287 -0.167 -0.111 -0.036 -0.002 0.025 0.008 -0.116 0.082 0.029 0.159 -0.114 -0.038 0.001 0.038 -0.034 -0.064 0.075 -0.076 -0.066 0.018 0.108 0.069 0.072 -0.071 0.070 0.017 0.102 0.001 -0.008 0.029 0.002 -0.037 -0.023 0.337 -0.335 -0.081 -0.559 0.016 0.006 0.051 0.033 0.011 -0.124 0.004 0.001 0.352 0.312 0.076 0.050 -0.036 -0.012 -0.017 0.003 0.002 -0.012 0.010 -0.004 -0.012 0.006 0.010 -0.013 -0.009 0.004 -0.012 -0.005 -0.009 0.049 -0.002 -0.001 0.446 -0.043 -0.005 -0.024 0.015 0.003 0.000 -0.005 -0.002 0.002 0.001 0.000 -0.001 -0.051 0.026 0.024 0.012 0.002 -0.002 0.001 0.000 0.012 0.328 -0.138 0.005 0.004 -0.005 0.005 -0.000 0.005 -0.004 0.004 -0.004 -0.004 0.000 0.005 -0.001 0.001 -0.030 -0.058 -0.929 0.018 -0.042 0.055 0.008 -0.006 -0.002 -0.001 0.003 -0.004 -0.001 -0.001 -0.036 0.015 0.042 0.050 0.006 -0.002 -0.004 -0.001 0.000 0.071 -0.121 0.005 0.005 -0.004 0.006 0.002 0.007 -0.006 0.006 -0.005 -0.006 0.002 0.008 0.001 0.017 0.039 0.050 0.956 -0.226 0.253 -0.314 -0.086 0.735 -0.023 -0.008 -0.088 0.015 0.004 -0.083 0.000 0.002 0.272 0.297 0.080 -0.090 -0.008 -0.002 -0.008 0.007 -0.009 0.079 0.062 -0.058 0.082 0.018 0.083 0.076 -0.068 0.056 0.078 -0.024 -0.084 0.019 0.000 0.002 0.197 0.058 -0.020 0.280 -0.355 -0.108 -0.003 0.002 0.001 -0.012 0.030 0.010 0.002 0.041 0.055 -0.306 -0.343 -0.105 0.015 0.029 0.009 0.003 0.138 -0.158 -0.027 -0.026 0.023 -0.029 -0.009 -0.036 0.024 -0.027 0.021 0.026 -0.010 -0.035 -0.001 -0.025 -0.042 0.026 0.666 -0.237 0.001 -0.000 -0.003 0.000 -0.003 0.010 -0.000 -0.016 0.049 -0.000 0.000 0.001 -0.001 -0.004 0.009 -0.002 0.054 -0.171 -0.000 0.000 -0.000 -0.341 -0.346 0.462 0.350 0.023 0.564 -0.095 0.108 -0.132 0.096 -0.013 -0.164 0.000 -0.002 -0.005 0.001 -0.001 -0.000 0.000 0.002 -0.009 0.003 0.005 -0.018 0.000 -0.056 0.171 -0.000 -0.001 -0.002 0.001 0.002 -0.002 -0.000 -0.016 0.050 -0.000 -0.000 0.001 0.099 0.100 -0.134 -0.101 -0.006 -0.162 -0.333 0.374 -0.460 0.329 -0.042 -0.564 0.000 0.004 0.009 0.001 0.001 0.000 0.062 -0.086 -0.024 0.250 -0.007 -0.002 0.056 -0.048 -0.017 -0.022 -0.000 0.001 0.077 0.095 0.027 0.068 0.049 0.015 0.000 0.000 -0.000 -0.267 -0.259 0.328 -0.278 -0.027 -0.413 -0.229 0.246 -0.285 -0.243 0.040 0.383 0.002 -0.002 -0.005 0.006 0.002 -0.001 -0.081 0.125 0.032 -0.013 -0.006 -0.003 -0.084 0.042 0.015 0.001 -0.006 0.035 0.082 0.112 0.028 0.080 0.032 0.010 -0.000 -0.005 -0.008 -0.237 -0.227 0.288 -0.249 -0.024 -0.368 0.250 -0.266 0.310 0.267 -0.043 -0.420 -0.004 -0.084 -0.228 0.005 0.105 -0.019 -0.052 0.061 0.005 0.002 0.007 0.002 0.023 -0.020 -0.005 0.002 0.047 0.137 0.057 0.059 0.005 -0.024 -0.018 -0.004 -0.002 -0.059 -0.003 0.068 0.066 -0.083 0.067 0.007 0.098 -0.068 0.074 -0.085 -0.068 0.012 0.106 -0.013 -0.305 -0.825 0.014 0.349 -0.039 0.001 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 -0.002 -0.008 -0.062 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.001 0.025 0.119 0.991 -96.181440 -84.028332 -68.337575 -56.581883 97.709107 112.492020 118.900274 125.636457 139.754489 150.188041 173.050454 178.313772 193.344450 216.839886 238.231665 248.753180 255.987273 327.518187 330.442859 447.131846 451.083475 480.698289 658.152095 697.565786 754.006201 770.639850 810.688349 938.503245 939.577439 972.231412 979.397698 994.953870 3527.971797 2646.134033 262.350073 133.893018 11108.012933 379.172115 688.263224 204.316162 42.097111 415.964679 215.381073 423.268579 121.113259 948.951450 673.918265 231.284199 916.207905 149.079952 15.836717 0.184257 806.651595 231.205214 1269.853183 14.281528 3439.706945 1203.282927 12314.983458 6462.820207 660.849070 2173.138529 565.490468 297.970860 621.194863 609.859389 -63.794198 -5.525671 -2.293483 -157.540364 9.286445 19.406819 6.089248 1.325702 14.571367 8.108135 18.359753 5.413207 45.988980 36.628950 13.810949 57.126912 9.565677 1.300106 0.015262 90.406503 26.141627 153.004484 2.356020 601.429442 227.415856 2378.829775 1313.270159 155.459094 511.797384 137.807549 73.149429 154.920493 539.303066 -96.181 -84.028 -68.338 -56.582 95.040 62.415 -32.873 171.587 -0.254 0.043 0.002 0.398 0.005 -0.066 -0.042 -0.021 -0.007 0.012 0.062 -0.001 63.008 6.244 5.526 155.216 0.00490042 0.00238081 -0.00067230 0.02157277 14.336015 16.149064 16.439255 19.361550 1.000000 298.150000 4634.8069 4813.2367 8109.6472 1 NOSYM 298.15 44.125 33.558 49.581 127.265 0.889 0.889 31.549 33.326 2.981 2.981 43.230 49.192 431.8145999999999 AuxInfo=1/1/N:3;6;4;7;1;2;5;8;9;10;11;12/rA:13nOOMoMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4651,-.7157,-1.0557;-.9045,1.8257,-.238;-2.6733,1.152,-.4708;-1.0174,-1.8269,-1.3431;.493,-.7983,-1.0738;.8193,1.0569,-.5026;-1.0629,-3.3544,-.2934;1.7034,1.9381,-1.6705;1.7383,1.1204,.9372;-3.526,2.0913,-1.6159;-3.5507,1.2672,.9909;-1.0435,-2.4112,-2.9316;-1.037,-3.2204,.6857;/R:/0/N:4,3,6,7,12,10,11,8,9,1,5,2/E:(2,3)(6,7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 -9.938 -9.727 -9.592 -9.409 -9.283 -9.196 -9.019 -8.934 -8.381 -8.345 -5.614 -5.312 -5.037 -4.944 -4.263 -4.019 -3.708 -3.033 -2.957 -2.770 A A A A A A A A A A A A A A A A A A A A 0.00000000022077 0.00011701661048 0.00005148465170 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 8 8 8 8 8 8 42 42 42 1 -2.465096 -0.715685 -1.055711 -0.904507 1.825662 -0.237986 0.492968 -0.798260 -1.073789 -1.062887 -3.354371 -0.293355 1.703443 1.938107 -1.670490 1.738293 1.120362 0.937202 -3.526025 2.091288 -1.615938 -3.550660 1.267151 0.990912 -1.043485 -2.411244 -2.931593 -2.673314 1.151967 -0.470782 -1.017394 -1.826875 -1.343106 0.819310 1.056892 -0.502641 -1.036960 -3.220419 0.685709 1 3 -3 -2.465096 -0.715685 -1.055711 Rho 0.3190321E+03 3,-3 2 3 -3 -0.904507 1.825662 -0.237986 Rho 0.3189907E+03 3,-3 3 3 -3 0.492968 -0.798260 -1.073789 Rho 0.3190314E+03 3,-3 4 3 -3 -1.062887 -3.354371 -0.293355 Rho 0.3189047E+03 3,-3 5 3 -3 1.703443 1.938107 -1.670490 Rho 0.3196032E+03 3,-3 6 3 -3 1.738293 1.120362 0.937202 Rho 0.3196076E+03 3,-3 7 3 -3 -3.526025 2.091288 -1.615938 Rho 0.3196037E+03 3,-3 8 3 -3 -3.550660 1.267151 0.990912 Rho 0.3196079E+03 3,-3 9 3 -3 -1.043485 -2.411244 -2.931593 Rho 0.3197028E+03 3,-3 10 3 -3 -2.673314 1.151967 -0.470782 Rho 0.1240640E+06 3,-3 11 3 -3 -1.017394 -1.826875 -1.343106 Rho 0.1240648E+06 3,-3 12 3 -3 0.819310 1.056892 -0.502641 Rho 0.1240640E+06 3,-3 13 3 -3 -1.036960 -3.220419 0.685709 Rho 0.4391962E+00 3,-3 14 3 -1 -2.550224 0.170496 -0.775139 Rho 0.1201175E+00 |GRAD(Rho)| 0.4543587E-13 GRAD(Rho)x -0.6894406E-14 GRAD(Rho)y 0.4299603E-13 GRAD(Rho)z 0.1297023E-13 Laplacian 0.5122963E+00 (-1/4)Del**2(Rho)) -0.1280741E+00 Diamond 0.7924536E+00 Metallicity 0.3933411E+01 Ellipticity 0.2505910E-01 Gb(Abramov) 0.1693441E+00 Vb(Abramov) -0.2106140E+00 Hb(Abramov) -0.4126998E-01 Ex_ueg -0.4377173E-01 Ec_ueg -0.6559056E-02 Delta_ex -0.5210087E-01 Delta_ec 0.1365319E-01 Delta_et -0.1754183E+00 Pxc 0.6673479E+01 Qxc -0.3816022E+01 3,-1 15 3 +1 -0.957719 0.148353 -0.770492 Rho 0.8451984E-02 |GRAD(Rho)| 0.8955624E-12 GRAD(Rho)x 0.7543691E-12 GRAD(Rho)y -0.4617575E-12 GRAD(Rho)z -0.1404967E-12 Laplacian 0.2800886E-01 (-1/4)Del**2(Rho)) -0.7002214E-02 Diamond 0.5972049E-03 Metallicity 0.8628109E+00 Ellipticity -0.1356654E+01 Gb(Abramov) 0.5675074E-02 Vb(Abramov) -0.4347933E-02 Hb(Abramov) 0.1327140E-02 Ex_ueg -0.1271540E-02 Ec_ueg -0.2983624E-03 Delta_ex -0.1211775E-02 Delta_ec 0.2831284E-03 Delta_et -0.2017204E-02 Pxc 0.4261730E+01 Qxc -0.4279951E+01 3,+1 16 3 -1 1.314744 1.092544 0.269568 Rho 0.2455313E+00 |GRAD(Rho)| 0.2458210E-12 GRAD(Rho)x -0.1387461E-12 GRAD(Rho)y -0.1384152E-13 GRAD(Rho)z -0.2024497E-12 Laplacian 0.8369997E+00 (-1/4)Del**2(Rho)) -0.2092499E+00 Diamond 0.3111958E+01 Metallicity 0.7926218E+01 Ellipticity 0.4533962E-02 Gb(Abramov) 0.4159267E+00 Vb(Abramov) -0.6226034E+00 Hb(Abramov) -0.2066768E+00 Ex_ueg -0.1135519E+00 Ec_ueg -0.1482231E-01 Delta_ex -0.1020894E+00 Delta_ec 0.1900478E-01 Delta_et -0.2663437E+00 Pxc 0.7660872E+01 Qxc -0.5371775E+01 3,-1 17 3 -1 1.296052 1.530786 -1.128272 Rho 0.2455411E+00 |GRAD(Rho)| 0.2767704E-15 GRAD(Rho)x 0.2091426E-15 GRAD(Rho)y 0.1520051E-15 GRAD(Rho)z -0.9877082E-16 Laplacian 0.8371518E+00 (-1/4)Del**2(Rho)) -0.2092880E+00 Diamond 0.3111768E+01 Metallicity 0.7925303E+01 Ellipticity 0.4270971E-02 Gb(Abramov) 0.4159704E+00 Vb(Abramov) -0.6226528E+00 Hb(Abramov) -0.2066824E+00 Ex_ueg -0.1135579E+00 Ec_ueg -0.1482299E-01 Delta_ex -0.1021043E+00 Delta_ec 0.1899967E-01 Delta_et -0.2662359E+00 Pxc 0.7660928E+01 Qxc -0.5374005E+01 3,-1 18 3 -1 -1.776026 -1.226502 -1.187906 Rho 0.1656645E+00 |GRAD(Rho)| 0.2839452E-13 GRAD(Rho)x -0.4741135E-14 GRAD(Rho)y 0.1232819E-13 GRAD(Rho)z 0.2513535E-13 Laplacian 0.6722049E+00 (-1/4)Del**2(Rho)) -0.1680512E+00 Diamond 0.1524463E+01 Metallicity 0.5122638E+01 Ellipticity 0.3010296E-01 Gb(Abramov) 0.2555118E+00 Vb(Abramov) -0.3429723E+00 Hb(Abramov) -0.8746053E-01 Ex_ueg -0.6719818E-01 Ec_ueg -0.9453692E-02 Delta_ex -0.7389426E-01 Delta_ec 0.1647217E-01 Delta_et -0.2217050E+00 Pxc 0.7108141E+01 Qxc -0.4486006E+01 3,-1 19 3 -1 -1.040030 -2.616534 -0.763342 Rho 0.1688710E+00 |GRAD(Rho)| 0.9906062E-14 GRAD(Rho)x 0.1758982E-15 GRAD(Rho)y 0.7488883E-14 GRAD(Rho)z -0.6481957E-14 Laplacian 0.6190121E+00 (-1/4)Del**2(Rho)) -0.1547530E+00 Diamond 0.1468886E+01 Metallicity 0.5743446E+01 Ellipticity 0.1309753E+00 Gb(Abramov) 0.2513046E+00 Vb(Abramov) -0.3478562E+00 Hb(Abramov) -0.9655159E-01 Ex_ueg -0.6893798E-01 Ec_ueg -0.9662281E-02 Delta_ex -0.6864877E-01 Delta_ec 0.1558526E-01 Delta_et -0.2115931E+00 Pxc 0.7134752E+01 Qxc -0.4404723E+01 3,-1 20 3 -1 -1.031395 -2.140272 -2.196983 Rho 0.2561591E+00 |GRAD(Rho)| 0.1436083E-14 GRAD(Rho)x 0.1513817E-16 GRAD(Rho)y 0.5288196E-15 GRAD(Rho)z 0.1335087E-14 Laplacian 0.8668336E+00 (-1/4)Del**2(Rho)) -0.2167084E+00 Diamond 0.3383481E+01 Metallicity 0.8213476E+01 Ellipticity 0.1147937E-01 Gb(Abramov) 0.4411271E+00 Vb(Abramov) -0.6655459E+00 Hb(Abramov) -0.2244188E+00 Ex_ueg -0.1201521E+00 Ec_ueg -0.1556329E-01 Delta_ex -0.1068651E+00 Delta_ec 0.1936527E-01 Delta_et -0.2715021E+00 Pxc 0.7720226E+01 Qxc -0.5518388E+01 3,-1 21 3 -1 -1.734121 1.496221 -0.352149 Rho 0.1412475E+00 |GRAD(Rho)| 0.1467004E-15 GRAD(Rho)x -0.1116186E-15 GRAD(Rho)y 0.9439335E-16 GRAD(Rho)z 0.1233619E-16 Laplacian 0.5896489E+00 (-1/4)Del**2(Rho)) -0.1474122E+00 Diamond 0.1096459E+01 Metallicity 0.4477003E+01 Ellipticity 0.1828589E-01 Gb(Abramov) 0.2082690E+00 Vb(Abramov) -0.2691258E+00 Hb(Abramov) -0.6085677E-01 Ex_ueg -0.5432828E-01 Ec_ueg -0.7885602E-02 Delta_ex -0.6223328E-01 Delta_ec 0.1489076E-01 Delta_et -0.1958953E+00 Pxc 0.6889554E+01 Qxc -0.4179321E+01 3,-1 22 3 -1 0.634354 0.082856 -0.799637 Rho 0.1200412E+00 |GRAD(Rho)| 0.1531029E-15 GRAD(Rho)x 0.8587220E-17 GRAD(Rho)y 0.1323675E-15 GRAD(Rho)z 0.7645658E-16 Laplacian 0.5119501E+00 (-1/4)Del**2(Rho)) -0.1279875E+00 Diamond 0.7916382E+00 Metallicity 0.3931904E+01 Ellipticity 0.2514716E-01 Gb(Abramov) 0.1691975E+00 Vb(Abramov) -0.2104074E+00 Hb(Abramov) -0.4120995E-01 Ex_ueg -0.4373465E-01 Ec_ueg -0.6554320E-02 Delta_ex -0.5206212E-01 Delta_ec 0.1365378E-01 Delta_et -0.1754194E+00 Pxc 0.6672645E+01 Qxc -0.3813020E+01 3,-1 23 3 -1 -0.096888 1.451678 -0.367045 Rho 0.1416293E+00 |GRAD(Rho)| 0.4324370E-14 GRAD(Rho)x 0.4008621E-14 GRAD(Rho)y -0.1523907E-14 GRAD(Rho)z -0.5557349E-15 Laplacian 0.5916017E+00 (-1/4)Del**2(Rho)) -0.1479004E+00 Diamond 0.1103564E+01 Metallicity 0.4482346E+01 Ellipticity 0.1862422E-01 Gb(Abramov) 0.2090905E+00 Vb(Abramov) -0.2702805E+00 Hb(Abramov) -0.6119002E-01 Ex_ueg -0.5452417E-01 Ec_ueg -0.7909839E-02 Delta_ex -0.6247960E-01 Delta_ec 0.1492823E-01 Delta_et -0.1964606E+00 Pxc 0.6893209E+01 Qxc -0.4185333E+01 3,-1 24 3 -1 -3.146379 1.215448 0.313214 Rho 0.2458897E+00 |GRAD(Rho)| 0.6913982E-15 GRAD(Rho)x 0.1699487E-15 GRAD(Rho)y 0.3272258E-16 GRAD(Rho)z -0.6693864E-15 Laplacian 0.8386443E+00 (-1/4)Del**2(Rho)) -0.2096611E+00 Diamond 0.3124155E+01 Metallicity 0.7929931E+01 Ellipticity 0.4496621E-02 Gb(Abramov) 0.4168737E+00 Vb(Abramov) -0.6240863E+00 Hb(Abramov) -0.2072126E+00 Ex_ueg -0.1137729E+00 Ec_ueg -0.1484720E-01 Delta_ex -0.1023320E+00 Delta_ec 0.1903949E-01 Delta_et -0.2668712E+00 Pxc 0.7662920E+01 Qxc -0.5374723E+01 3,-1 25 3 -1 -3.133175 1.657154 -1.084191 Rho 0.2457535E+00 |GRAD(Rho)| 0.5867673E-10 GRAD(Rho)x -0.2933859E-10 GRAD(Rho)y 0.3224602E-10 GRAD(Rho)z -0.3927340E-10 Laplacian 0.8380503E+00 (-1/4)Del**2(Rho)) -0.2095126E+00 Diamond 0.3118635E+01 Metallicity 0.7928226E+01 Ellipticity 0.4396049E-02 Gb(Abramov) 0.4165189E+00 Vb(Abramov) -0.6235252E+00 Hb(Abramov) -0.2070063E+00 Ex_ueg -0.1136889E+00 Ec_ueg -0.1483775E-01 Delta_ex -0.1022384E+00 Delta_ec 0.1901782E-01 Delta_et -0.2665116E+00 Pxc 0.7662142E+01 Qxc -0.5375926E+01 3,-1 26 3 -1 -0.224867 -1.269719 -1.197546 Rho 0.1657882E+00 |GRAD(Rho)| 0.6099669E-15 GRAD(Rho)x 0.5715101E-15 GRAD(Rho)y 0.1917412E-15 GRAD(Rho)z 0.9311941E-16 Laplacian 0.6732437E+00 (-1/4)Del**2(Rho)) -0.1683109E+00 Diamond 0.1528490E+01 Metallicity 0.5121105E+01 Ellipticity 0.2971923E-01 Gb(Abramov) 0.2558636E+00 Vb(Abramov) -0.3434163E+00 Hb(Abramov) -0.8755267E-01 Ex_ueg -0.6726513E-01 Ec_ueg -0.9461733E-02 Delta_ex -0.7402486E-01 Delta_ec 0.1649915E-01 Delta_et -0.2221004E+00 Pxc 0.7109176E+01 Qxc -0.4486587E+01 3,-1 27 3 -1 -1.042462 -3.244398 0.470306 Rho 0.3212883E+00 |GRAD(Rho)| 0.1548733E-15 GRAD(Rho)x 0.9326743E-16 GRAD(Rho)y 0.1092281E-15 GRAD(Rho)z -0.5793239E-16 Laplacian -0.1751236E+01 (-1/4)Del**2(Rho)) 0.4378090E+00 Diamond 0.6128999E+01 Metallicity -0.5930527E+01 Ellipticity 0.3836463E-02 Gb(Abramov) 0.1408670E+00 Vb(Abramov) -0.7195429E+00 Hb(Abramov) -0.5786759E+00 Ex_ueg -0.1625218E+00 Ec_ueg -0.2023978E-01 Delta_ex 0.1747437E+00 Delta_ec 0.6096445E-01 Delta_et -0.1450047E+01 Pxc 0.8029819E+01 Qxc 0.2866322E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 18 21 23 25 24 26 19 20 22 17 16 27 1 1 2 2 3 3 4 4 4 5 6 6 7 3 4 3 6 10 11 5 7 12 6 8 9 13 1.968151 1.847480 1.907023 1.905937 1.709042 1.708670 1.847099 1.853993 1.692767 1.968324 1.709416 1.709300 0.988525 1.968462 1.847785 1.907264 1.906179 1.709148 1.708790 1.847404 1.855264 1.692788 1.968629 1.709518 1.709418 0.988896 23 23 23 23 21 21 23 23 20 23 21 21 17 1 2 3 4 5 6 7 8 9 10 11 12 13 O O Mo Mo O Mo O O O O O O H -0.9282 -0.9464 2.3305 2.4709 -0.9284 2.3316 -0.6423 -0.6202 -0.6175 -0.6200 -0.6175 -0.5658 0.3532 1.9557 1.9504 1.9319 1.9221 1.9557 1.9317 1.9002 1.9942 1.9946 1.9943 1.9946 2.0052 0.5596 4.9420 4.9658 6.0932 6.0710 4.9423 6.0929 4.7077 4.5883 4.5850 4.5880 4.5850 4.5197 0.0872 0.0304 0.0302 3.6444 3.5360 0.0304 3.6439 0.0344 0.0377 0.0378 0.0378 0.0379 0.0409 0.0000 0.0000 0.0000 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 11 12 13 O O Mo Mo O Mo O O O O O O H -1.168768 -1.196587 3.109666 3.161879 -1.168593 3.109758 -0.609825 -0.895841 -0.892335 -0.895743 -0.892602 -0.831784 0.170776 -0.910114 -0.941306 2.335282 2.321951 -0.910340 2.335280 -0.653827 -0.623606 -0.618165 -0.623322 -0.618450 -0.518845 0.425463 -0.862500 -1.225724 2.712057 1.387071 -0.859688 2.715663 -0.372624 -0.677297 -0.666586 -0.675030 -0.665750 -0.230453 0.420862 -4.77272609 -6.42951038 -1.76819587 8.20024602 -4.05690072 7.26482885 1.92299936 8.87423036 -1.76430812 -4.81732964 -74.8082 88.0129 -44.1469 -60.5254 -3.9687 -95.4364 Feb09-2023 17:38:06 Nodes: 1 Procs: 1 Feb09-2023 17:38:06 Nodes: 1 Procs: 1 0 Feb09-2023 17:38:06 Nodes: 1 Procs: 1 Feb09-2023 17:38:07 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb09-2023 17:38:08 Nodes: 1 Procs: 1 Feb09-2023 17:38:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb09-2023 17:38:09 Nodes: 1 Procs: 28 *** (NO TITLE) *** 1 -3.49300634 -3.50472217 -3.50679470 -3.50727509 -3.50731042 -3.50728725 -3.50725560 -3.50722286 GEOMETRY CONVERGED