ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov13-2019 15:54:53 GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 159.9376 AuxInfo=1/0/N:1;2;3;4;5/rA:5nMoO1O1O1O1/rB:s1;s1;s1;s1;/rC:.2309,1.2226,2.7823;1.444,-.0981,2.6314;-.6514,1.4237,1.2227;1.0837,2.7656,3.1649;-.9409,.8691,4.1029;/R:/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:2.1,3.1,4.1,5.1 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 Nov13-2019 15:54:48 1 1 Molybdenum TZP 4p t21.O ADF 2019 Nov13-2019 15:54:51 1 1 Oxygen TZP 1s 1 1 -1.70539533 0.01968210 0.00100000 F 0.01153436 0.00066667 F 0.01968210 0.01153436 0.01730403 0.01000000 F 0.00938962 0.00666667 F Cartesian 159.9376 AuxInfo=1/0/N:1;2;3;4;5/rA:5nMoO1O1O1O1/rB:s1;s1;s1;s1;/rC:.2315,1.2358,2.7814;1.4419,-.1084,2.6351;-.6593,1.4185,1.2106;1.0978,2.7829,3.1686;-.9456,.854,4.1084;/R:/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:2.1,3.1,4.1,5.1 2 2 -1.70599359 0.00158832 0.00100000 F 0.00052827 0.00066667 T 0.00158832 0.00052827 0.00203608 0.01000000 T 0.00090298 0.00666667 T Cartesian 159.9376 AuxInfo=1/0/N:1;2;3;4;5/rA:5nMoO1O1O1O1/rB:s1;s1;s1;s1;/rC:.2317,1.2373,2.7816;1.4407,-.109,2.6359;-.6593,1.4183,1.2105;1.0987,2.7842,3.1681;-.9454,.852,4.108;/R:/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:2.1,3.1,4.1,5.1 3 3 CONVERGED -1.70599275 0.00014096 0.00100000 T 0.00006119 0.00066667 T 0.00014096 0.00006119 0.00032536 0.01000000 T 0.00014012 0.00666667 T NOSYM -2 Mo O O O O 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 0.279089 276.575 277.853 281.181 281.521 282.433 772.652 773.042 773.768 782.980 Mo O O O O 0.007 -0.002 0.013 0.361 0.308 0.073 -0.420 -0.081 0.252 0.426 -0.218 -0.054 -0.408 0.002 -0.351 -0.009 -0.010 -0.009 0.093 0.129 -0.457 0.046 -0.456 -0.097 -0.035 -0.128 0.500 -0.047 0.514 0.110 -0.168 -0.077 -0.049 0.367 0.399 0.211 0.225 0.320 -0.274 0.204 -0.351 -0.044 0.235 0.103 0.405 0.081 -0.174 -0.004 0.276 -0.083 -0.038 -0.118 0.511 0.210 -0.480 0.118 -0.104 -0.177 0.521 -0.041 0.043 0.025 -0.185 -0.032 -0.136 0.566 -0.462 -0.001 0.041 -0.092 -0.078 0.535 0.321 0.064 -0.009 -0.164 0.102 -0.055 0.519 -0.563 -0.048 0.302 -0.074 0.489 0.040 -0.003 0.014 0.142 0.017 -0.116 -0.063 -0.159 -0.105 -0.217 0.284 0.047 0.224 -0.013 0.393 0.372 0.673 0.180 0.008 0.029 0.025 0.097 0.069 -0.162 -0.103 0.081 0.041 0.187 -0.055 0.392 -0.163 -0.272 -0.034 -0.516 -0.176 0.592 -0.005 -0.000 0.005 -0.322 0.360 0.038 0.242 -0.049 0.423 -0.235 -0.422 -0.106 0.344 0.112 -0.387 276.574681 277.853083 281.180817 281.520957 282.433087 772.651621 773.041983 773.768112 782.980342 2.461078 3.295544 355.415694 353.405989 349.028924 3382.892715 3386.804185 3379.536146 4.907305 0.170614 0.229520 25.049575 24.938062 24.708994 655.163984 656.252905 655.459699 0.963101 1.000000 298.150000 501.3670 501.7139 502.3473 1 NOSYM 298.15 41.154 26.338 8.584 76.076 0.889 0.889 8.050 9.828 2.981 2.981 11.321 17.283 159.9376 AuxInfo=1/0/N:1;2;3;4;5/rA:5nMoO1O1O1O1/rB:s1;s1;s1;s1;/rC:.2317,1.2373,2.7816;1.4407,-.109,2.6359;-.6593,1.4183,1.2105;1.0987,2.7842,3.1681;-.9454,.852,4.108;/R:/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:2.1,3.1,4.1,5.1 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -8.205 -7.958 -7.958 -6.811 -5.920 -5.919 -5.918 -5.341 -5.340 -5.338 -0.972 -0.971 -0.339 0.792 0.794 0.796 3.815 3.817 3.818 4.077 A A A A A A A A A A A A A A A A A A A A 0.00000000004313 0.00003049091650 0.00001167731937 1 2 3 4 5 Mo O O O O 1.7745 -0.9433 -0.9437 -0.9436 -0.9440 0.0490 1.9574 1.9574 1.9574 1.9574 0.2540 4.9709 4.9713 4.9711 4.9715 3.9225 0.0150 0.0150 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 Mo O O O O 2.457659 -1.114053 -1.114551 -1.114323 -1.114732 1.956895 -0.988273 -0.989524 -0.989143 -0.989954 6.900939 -2.205464 -2.244971 -2.243560 -2.206945 -2.25189122 -11.87293564 -26.70662787 29.31350520 32.66208278 -3.12873505 -6.97130846 16.91397122 -36.80358768 -49.57605400 -22.3227 -2.2769 26.1473 -38.5981 -9.3720 -46.4224