ADF 2017 2017-04-12 x86_64_linux_intel / intelmpi Jul27-2017 15:58:05 Nodes: 4 Procs: 32 Hydrogen (TZ2P) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZ2P TZ2P TZ2P TZ2P 480.39879999999994 AuxInfo=1/1/N:1;2;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/rA:14MoMoSSS3SSS3O1O1SSHH/rB:s1;s1s2;s1s2;s1;s1s5;s2;s2;s1;s2;s7;s8s11;s8;s5;/rC:;;;;;;;;;;;;;; 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 2017 Jul27-2017 15:57:53 1 1 Molybdenum TZ2P 3d t21.S ADF 2017 Jul27-2017 15:57:57 1 1 Sulphur TZ2P 1s t21.O ADF 2017 Jul27-2017 15:57:55 1 1 Oxygen TZ2P 1s t21.H ADF 2017 Jul27-2017 15:57:51 1 1 Hydrogen TZ2P 1 -3.08948435 0.08756411 0.00100000 F 0.02837513 0.00066667 F 0.08756411 0.02837513 0.15000000 0.01000000 F 0.04165897 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:1;2;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/rA:14MoMoSSS3SSS3O1O1SSHH/rB:s1;s1s2;s1s2;s1;s1s5;s2;s2;s1;s2;s7;s8s11;s8;s5;/rC:;;;;;;;;;;;;;; 2 -3.10171659 0.05091933 0.00100000 F 0.02151910 0.00066667 F 0.05091933 0.02151910 0.15000000 0.01000000 F 0.05847345 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:1;2;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/rA:14MoMoSSS3SSS3O1O1SSHH/rB:s1;s1s2;s1s2;s1;s1s5;s2;s2;s1;s2;s7;s8s11;s8;s5;/rC:;;;;;;;;;;;;;; 3 -3.11715228 0.05573642 0.00100000 F 0.02158714 0.00066667 F 0.05573642 0.02158714 0.15000000 0.01000000 F 0.05521302 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:1;2;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/rA:14MoMoSSS3SSS3O1O1SSHH/rB:s1;s1s2;s1s2;s1;s1s5;s2;s2;s1;s2;s7;s8s11;s8;s5;/rC:;;;;;;;;;;;;;; 4 -3.12517055 0.05879331 0.00100000 F 0.02349524 0.00066667 F 0.05879331 0.02349524 0.15000000 0.01000000 F 0.04186988 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:1;2;9;10;7,8,11,12;5;3;4;6/E:;;;;(1,2)(3,4);;;;/rA:14MoMoSSSS1SS3O1O1SSHH/rB:s1;s1s2;s1s2;s1;s1;s2;s2;s1;s2;s7;s8s11;s8;s5;/rC:;;;;;;;;;;;;;; 5 -3.13582038 0.07893508 0.00100000 F 0.02696948 0.00066667 F 0.07893508 0.02696948 0.15000000 0.01000000 F 0.04828156 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:1;2;9;10;7,12,11;5;8;3;4;6/CRV:;;;;2.1;;;;;/rA:14MoMoSSSS1SSO1O1SS1HH/rB:s1;s1s2;s1s2;s1;s1;s2;s2;s1;s2;s7;s11;s8;s5;/rC:;;;;;;;;;;;;;; 6 -3.14591383 0.08580631 0.00100000 F 0.02807550 0.00066667 F 0.08580631 0.02807550 0.15000000 0.01000000 F 0.03804552 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:1;2;9;10;7,12,11;5;8;3;4;6/CRV:;;;;2.1;;;;;/rA:14MoMoSSSS1SSO1O1SS1HH/rB:s1;s1s2;s1s2;s1;s1;s2;s2;s1;s2;s7;s11;s8;s5;/rC:;;;;;;;;;;;;;; 7 -3.15261708 0.08169467 0.00100000 F 0.02591845 0.00066667 F 0.08169467 0.02591845 0.15000000 0.01000000 F 0.04256771 0.00666667 F Cartesian 480.39879999999994 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AuxInfo=1/1/N:1;2;9;10;7,12,11;5;8;3;4;6/CRV:;;;;2.1;;;;;/rA:14MoMoSSSS1SSO1O1SS1HH/rB:s1;s1s2;s1s2;s1;s1;s2;s2;s1;s2;s7;s11;s8;s5;/rC:;;;;;;;;;;;;;; 11 -3.17669297 0.04238386 0.00100000 F 0.01525286 0.00066667 F 0.04238386 0.01525286 0.15000000 0.01000000 F 0.05988228 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:1;2;9;10;7,8,11,12;5;3;4;6/E:;;;;(1,2)(3,4);;;;/rA:14MoMoSSSS1SS3O1O1SSHH/rB:s1;s1s2;s1s2;s1;s1;s2;s2;s1;s2;s7;s8s11;s8;s5;/rC:;;;;;;;;;;;;;; 12 -3.18152180 0.05095124 0.00100000 F 0.01456077 0.00066667 F 0.05095124 0.01456077 0.10297295 0.01000000 F 0.04287788 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:1;2;9;10;7,8,11,12;5;3;4;6/E:;;;;(1,2)(3,4);;;;/rA:14MoMoSSSS1SS3O1O1SSHH/rB:s1;s1s2;s1s2;s1;s1;s2;s2;s1;s2;s7;s8s11;s8;s5;/rC:;;;;;;;;;;;;;; 13 -3.18504917 0.05003030 0.00100000 F 0.01481861 0.00066667 F 0.05003030 0.01481861 0.15000000 0.01000000 F 0.06645935 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:1;2;9;10;7,8,11,12;5;3;4;6/E:;;;;(1,2)(3,4);;;;/rA:14MoMoSSSS1SS3O1O1SSHH/rB:s1;s1s2;s1s2;s1;s1;s2;s2;s1;s2;s7;s8s11;s8;s5;/rC:;;;;;;;;;;;;;; 14 -3.18702867 0.02871337 0.00100000 F 0.01171683 0.00066667 F 0.02871337 0.01171683 0.15000000 0.01000000 F 0.05997611 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:1;2;9;10;7,8,11,12;5;3;4;6/E:;;;;(1,2)(3,4);;;;/rA:14MoMoSSSS1SS3O1O1SSHH/rB:s1;s1s2;s1s2;s1;s1;s2;s2;s1;s2;s7;s8s11;s8;s5;/rC:;;;;;;;;;;;;;; 15 -3.18880555 0.02190960 0.00100000 F 0.01000251 0.00066667 F 0.02190960 0.01000251 0.15000000 0.01000000 F 0.05215746 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:1;2;9;10;7,8,11,12;5;3;4;6/E:;;;;(1,2)(3,4);;;;/rA:14MoMoSSSS1SS3O1O1SSHH/rB:s1;s1s2;s1s2;s1;s1;s2;s2;s1;s2;s7;s8s11;s8;s5;/rC:;;;;;;;;;;;;;; 16 -3.19048585 0.01809235 0.00100000 F 0.00749705 0.00066667 F 0.01809235 0.00749705 0.15000000 0.01000000 F 0.04827667 0.00666667 F Cartesian 480.39879999999994 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Mo S S S S Mo Mo S S Mo S S Mo S S S O H S S Mo Mo S S Mo Mo S S -0.647 0.00 90 A 30.05 13.72 11.15 9.74 -6.21 -6.19 5.66 5.48 5.13 4.02 3.85 2.71 2.32 2.29 2.23 -2.15 1.80 -1.63 1.62 1.43 -1.36 -1.32 1.27 1.23 1.19 -1.18 1.13 -1.00 1 2 2 3 3 3 2 1 2 2 2 2 1 2 1 3 2 3 1 2 3 3 1 1 2 2 2 3 S P:z S S S P:z P:x D:z2 P:y P:x P:x S D:xz P:z D:z2 P:x P:y P:x P:z P:x S S P:z D:z2 S P:y P:z S -6.494 -7.014 2.470 0.830 5.346 3.474 -7.014 -3.734 -7.014 -7.014 -7.014 -4.108 -3.734 -7.014 -3.734 3.474 -7.014 3.474 -9.088 -7.014 5.346 41.412 -9.088 11.667 -17.267 -0.555 -7.014 5.346 1.00 1.33 0.00 0.00 0.00 0.00 1.33 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.00 0.00 1.33 0.00 1.33 1.33 0.00 0.00 1.33 0.00 2.00 0.00 1.33 0.00 13 8 13 2 8 8 7 2 9 9 10 2 1 7 1 7 7 9 11 3 10 13 12 8 8 2 9 9 H S H Mo S S S Mo S S S Mo Mo S Mo S S S O S S H O S S Mo S S -0.324 0.00 91 A 29.33 7.84 7.76 7.00 5.48 3.35 3.33 3.33 3.12 2.82 2.52 2.25 2.08 2.04 -2.00 -1.81 1.60 1.44 1.33 1.17 1.10 1.09 1.08 1 2 2 2 1 1 2 3 2 2 2 1 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10 S S Mo Mo S Mo S S Mo S Mo H H Mo S S Mo S S S S S S Mo S S S S Mo Mo S S S S S S S -69.6069 79.9670 -16.3871 -72.5730 -8.0652 -0.3814 -87.0464 Jul27-2017 15:57:49 Nodes: 1 Procs: 1 Jul27-2017 15:57:51 Nodes: 1 Procs: 1 0 Jul27-2017 15:57:52 Nodes: 1 Procs: 1 Jul27-2017 15:57:53 Nodes: 1 Procs: 1 Molybdenum (TZ2P, 3d frozen) 0 Jul27-2017 15:57:54 Nodes: 1 Procs: 1 Jul27-2017 15:57:55 Nodes: 1 Procs: 1 Oxygen (TZ2P, 1s frozen) 0 Jul27-2017 15:57:56 Nodes: 1 Procs: 1 Jul27-2017 15:57:57 Nodes: 1 Procs: 1 Sulphur (TZ2P, 1s frozen) 0 Jul27-2017 15:58:05 Nodes: 4 Procs: 32 *** (NO TITLE) *** -2 -3.08948435 -3.10171659 -3.11715228 -3.12517055 -3.13582038 -3.14591383 -3.15261708 -3.16003963 -3.16622340 -3.17431078 -3.17669297 -3.18152180 -3.18504917 -3.18702867 -3.18880555 -3.19048585 -3.19146219 -3.19296551 -3.19347635 -3.19480867 -3.19448521 -3.19546864 -3.19602658 -3.19675273 -3.19726008 -3.19777683 -3.19816899 -3.19840071 -3.19862960 -3.19870280 -3.19875769 -3.19880195 -3.19885612 -3.19886756 -3.19885068 -3.19888206 -3.19888986 -3.19888483 -3.19888884 -3.19889255 -3.19889812 GEOMETRY CONVERGED