ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct25-2023 17:05:26 Molybdenum (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 303.87579999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nMoMoO1O1OO1O1O1O1/rB:;s2;s1;s1s2;s1;s2;s1;s2;/rC:-.3137,5.9602,2.5711;-.8638,3.4151,5.0552;.3651,2.1814,4.6982;-.1457,4.7222,1.3077;-.312,5.1452,4.3422;-1.8375,6.8351,2.3005;-1.0534,3.5497,6.8174;1.0393,7.1062,2.4403;-2.4067,2.8992,4.3406;/R:/0/N:1,2,4,6,8,3,7,9,5/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 Oct25-2023 17:05:23 1 1 Molybdenum TZP 3d t21.O ADF 2019 Oct25-2023 17:05:25 1 1 Oxygen TZP 1s 1 1 -2.98016172 0.01757402 0.00100000 F 0.00909460 0.00066667 F 0.01757402 0.00909460 0.01636387 0.01000000 F 0.00883490 0.00666667 F Cartesian 303.87579999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nMoMoO1O1OO1O1O1O1/rB:;s2;s1;s1s2;s1;s2;s1;s2;/rC:-.3154,5.9542,2.5728;-.8645,3.4177,5.0497;.3598,2.1964,4.689;-.1439,4.7212,1.3208;-.3163,5.1394,4.3354;-1.8326,6.8205,2.3094;-1.0464,3.5612,6.8011;1.0307,7.0929,2.455;-2.3999,2.9109,4.34;/R:/0/N:1,2,4,6,8,3,7,9,5/E:(1,2)(3,4,5,6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1 2 2 -2.98089854 0.00380414 0.00100000 F 0.00138202 0.00066667 F 0.00380414 0.00138202 0.00805008 0.01000000 T 0.00355694 0.00666667 T Cartesian 303.87579999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nMoMoO1O1OO1O1O1O1/rB:;s2;s1;s1s2;s1;s2;s1;s2;/rC:-.3151,5.9532,2.5724;-.8655,3.4182,5.0492;.357,2.1964,4.6846;-.1371,4.7225,1.3192;-.3197,5.1352,4.3301;-1.8338,6.8164,2.308;-1.0398,3.5657,6.8009;1.0295,7.0943,2.4631;-2.404,2.9126,4.3457;/R:/0/N:1,2,4,6,8,3,7,9,5/E:(1,2)(3,4,5,6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1 3 3 -2.98093072 0.00249873 0.00100000 F 0.00093697 0.00066667 F 0.00249873 0.00093697 0.01578252 0.01000000 F 0.00774354 0.00666667 F Cartesian 303.87579999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nMoMoO1O1OO1O1O1O1/rB:;s2;s1;s1s2;s1;s2;s1;s2;/rC:-.314,5.9535,2.57;-.8671,3.4172,5.0506;.35,2.1913,4.6798;-.1225,4.73,1.3109;-.3269,5.1255,4.3183;-1.8355,6.8114,2.301;-1.0268,3.573,6.8035;1.0274,7.1005,2.4776;-2.4129,2.9118,4.3614;/R:/0/N:1,2,4,6,8,3,7,9,5/E:(1,2)(3,4,5,6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1 4 4 -2.98096482 0.00070585 0.00100000 T 0.00022347 0.00066667 T 0.00070585 0.00022347 0.01041092 0.01000000 F 0.00473130 0.00666667 T Cartesian 303.87579999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nMoMoO1O1OO1O1O1O1/rB:;s2;s1;s1s2;s1;s2;s1;s2;/rC:-.3131,5.9553,2.5674;-.868,3.415,5.0527;.3452,2.1854,4.6806;-.1145,4.7373,1.304;-.33,5.1198,4.3118;-1.8357,6.8104,2.2958;-1.0207,3.5758,6.8057;1.0258,7.1059,2.4832;-2.4175,2.9094,4.3719;/R:/0/N:1,2,4,6,8,3,7,9,5/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 -2.98097751 0.00050750 0.00100000 T 0.00018143 0.00066667 T 0.00050750 0.00018143 0.00892065 0.01000000 T 0.00433809 0.00666667 T NOSYM -2 Mo Mo O O O O O O O 97.90540600 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 184.90 73.44 270.93 0.554338 8.073 23.466 39.415 161.476 163.634 170.109 257.735 283.746 293.603 302.004 302.173 306.254 307.512 439.697 711.690 843.414 844.287 845.572 846.371 893.549 898.290 Mo Mo O O O O O O O 0.016 -0.011 0.001 0.019 -0.002 -0.005 -0.158 -0.265 0.285 0.017 0.139 -0.144 0.495 -0.184 -0.076 -0.180 -0.255 0.332 -0.221 0.170 -0.041 -0.198 0.229 -0.120 0.029 0.247 -0.210 0.031 -0.005 -0.013 -0.032 0.004 0.012 -0.246 -0.110 -0.307 0.443 0.041 0.008 -0.008 -0.019 -0.021 -0.115 -0.326 -0.201 0.360 -0.061 0.052 -0.200 0.277 0.161 -0.231 0.205 0.314 -0.015 -0.091 0.114 0.029 0.115 -0.086 0.003 0.152 -0.290 -0.043 -0.370 0.377 0.123 0.263 0.296 -0.073 -0.222 0.028 -0.073 -0.262 -0.061 -0.071 -0.052 -0.217 0.051 0.340 -0.303 0.070 0.109 0.079 -0.060 -0.065 -0.118 -0.025 -0.095 0.102 -0.032 -0.265 0.433 0.019 -0.006 -0.001 -0.033 -0.079 0.061 0.136 0.401 -0.156 -0.008 0.181 -0.441 -0.112 -0.407 0.236 0.131 -0.064 -0.029 -0.131 0.061 0.034 0.188 0.474 -0.236 -0.044 0.158 -0.279 0.004 0.003 0.003 -0.044 -0.232 0.505 -0.014 -0.199 0.073 -0.041 0.132 -0.209 -0.050 -0.319 0.114 0.043 0.144 -0.066 0.001 -0.071 0.152 -0.093 -0.128 0.058 -0.012 -0.010 0.091 -0.013 -0.023 -0.026 0.040 0.076 -0.253 -0.196 -0.619 0.193 -0.040 0.213 -0.571 0.049 0.042 -0.014 0.072 -0.037 -0.008 0.074 -0.033 -0.010 -0.106 -0.272 0.100 -0.009 0.084 -0.149 -0.748 0.295 0.147 0.004 -0.103 0.287 -0.022 0.121 -0.039 -0.052 0.110 -0.161 0.040 0.194 -0.072 0.007 0.051 -0.130 0.051 0.135 -0.062 -0.253 -0.231 0.215 -0.012 -0.291 0.169 0.014 0.186 -0.124 -0.160 -0.083 0.319 -0.130 -0.405 -0.044 0.124 -0.032 0.378 0.062 -0.278 0.266 0.005 0.091 -0.107 -0.017 -0.099 0.069 0.260 0.212 -0.110 0.103 -0.333 0.316 -0.197 -0.281 -0.349 -0.161 -0.031 0.340 0.004 0.111 0.069 0.135 -0.014 0.137 -0.073 0.386 -0.169 -0.050 0.050 0.018 -0.089 0.037 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0.193 -0.068 -0.038 0.030 0.415 0.296 0.258 -0.026 -0.366 -0.127 -0.155 8.072941 23.466002 39.414802 161.475736 163.634148 170.108690 257.735479 283.746414 293.603206 302.004277 302.172573 306.254184 307.511752 439.696940 711.690344 843.414401 844.287435 845.571974 846.371286 893.549219 898.290342 0.000000 0.598003 343.646789 32.555845 0.262119 210.210750 331.505366 782.528660 50.543769 155.715468 54.168663 18.532571 55.773321 367.176135 10013.560057 2127.620500 901.753734 3776.102360 3699.570819 145.809891 66.006805 0.000000 0.003517 3.395078 1.317693 0.010751 8.963126 21.416221 55.655579 3.719688 11.787533 4.102808 1.422643 4.298989 40.467461 1786.313378 449.793576 190.834260 800.336103 784.856639 32.657545 14.862214 1.000000 298.150000 930.8190 4683.9581 4697.1922 1 NOSYM 298.15 43.069 31.394 31.388 105.851 0.889 0.889 17.391 19.168 2.981 2.981 26.942 32.904 303.87579999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nMoMoO1O1OO1O1O1O1/rB:;s2;s1;s1s2;s1;s2;s1;s2;/rC:-.3131,5.9553,2.5674;-.868,3.415,5.0527;.3452,2.1854,4.6806;-.1145,4.7373,1.304;-.33,5.1198,4.3118;-1.8357,6.8104,2.2958;-1.0207,3.5758,6.8057;1.0258,7.1059,2.4832;-2.4175,2.9094,4.3719;/R:/0/N:1,2,4,6,8,3,7,9,5/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 -7.424 -7.181 -7.140 -7.075 -6.566 -6.540 -6.517 -6.459 -6.207 -6.193 -2.267 -2.189 -1.970 -1.531 -1.088 -0.536 -0.208 0.021 0.168 0.235 A A A A A A A A A A A A A A A A A A A A 0.00000000015771 0.00006843338819 0.00003723647371 1 2 3 4 5 6 7 8 9 Mo Mo O O O O O O O 2.0282 2.0287 -0.8388 -0.8359 -1.0290 -0.8392 -0.8379 -0.8383 -0.8379 1.9919 1.9924 1.9638 1.9653 1.9380 1.9636 1.9645 1.9643 1.9649 6.2209 6.2205 4.8470 4.8423 5.0656 4.8476 4.8454 4.8461 4.8449 3.7590 3.7585 0.0280 0.0282 0.0254 0.0280 0.0280 0.0280 0.0282 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 Mo O O O O O O O 3.035877 3.035929 -1.127647 -1.126163 -1.309406 -1.128280 -1.125908 -1.126664 -1.127738 2.272144 2.272099 -0.917982 -0.917132 -1.045082 -0.918557 -0.912843 -0.913463 -0.919185 1.674078 1.686348 -0.768375 -0.764302 -0.771354 -0.765662 -0.762308 -0.759720 -0.768704 6.49654495 -43.69045111 -35.03263809 56.37682455 132.84753214 28.08731555 31.90588067 -106.66058718 -153.15872175 -26.18694497 -46.8077 78.0659 -41.6440 -63.2052 -7.5256 -81.1165 Oct25-2023 17:05:21 Nodes: 1 Procs: 1 Oct25-2023 17:05:23 Nodes: 1 Procs: 1 0 Oct25-2023 17:05:25 Nodes: 1 Procs: 1 Oct25-2023 17:05:25 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct25-2023 17:05:26 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -2.98016172 -2.98089854 -2.98093072 -2.98096482 -2.98097751 GEOMETRY CONVERGED