ADF 2016 2016-03-08 x86_64_linux_intel / platform_mpi Mar30-2017 14:50:15 Nodes: 1 Procs: 8 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 TZP TZP TZP 380.0308099999999 AuxInfo=1/1/N:6,4,5,7;12;14;2;8;9;1/E:(2,3,4);;;;;;/CRV:2-1,3-1,4.1;;;;;;/rA:15UOHOONO1O1O1HHO3HO3H/rB:s1;;s1;s1;s4s5;s6;s1;s1;;s2;s1s3;s12;s1s10;s14;/rC:;;;;;;;;;;;;;;; VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 3.18000 0.50000 0.80000 12.40000 conjugate-gradient 1000 1.0E-08 0.00000 t21.U ADF 2016 Mar30-2017 14:50:03 1 1 t21.O ADF 2016 Mar30-2017 14:50:12 1 1 Oxygen TZP t21.H ADF 2016 Mar30-2017 14:50:00 1 1 Hydrogen TZP t21.N ADF 2016 Mar30-2017 14:50:10 1 1 Nitrogen TZP 1 1 -3.41116771 0.00066373 0.00010000 F 0.00018526 0.00006667 F 0.00066373 0.00018526 0.00272453 0.01000000 T 0.00080156 0.00666667 T Cartesian 380.0308099999999 AuxInfo=1/1/N:6,4,5,7;12;14;2;8;9;1/E:(2,3,4);;;;;;/CRV:2-1,3-1,4.1;;;;;;/rA:15UOHOONO1O1O1HHO3HO3H/rB:s1;;s1;s1;s4s5;s6;s1;s1;;s2;s1s3;s12;s1s10;s14;/rC:;;;;;;;;;;;;;;; 2 2 -3.41117083 0.00051168 0.00010000 F 0.00015076 0.00006667 F 0.00051168 0.00015076 0.02030571 0.01000000 F 0.00580051 0.00666667 T Cartesian 380.0308099999999 AuxInfo=1/1/N:6,4,5,7;12;14;2;8;9;1/E:(2,3,4);;;;;;/CRV:2-1,3-1,4.1;;;;;;/rA:15UOHOONO1O1O1HHO3HO3H/rB:s1;;s1;s1;s4s5;s6;s1;s1;;s2;s1s3;s12;s1s10;s14;/rC:;;;;;;;;;;;;;;; 3 3 -3.41102640 0.00468256 0.00010000 F 0.00095518 0.00006667 F 0.00468256 0.00095518 0.01218439 0.01000000 F 0.00344632 0.00666667 T Cartesian 380.0308099999999 AuxInfo=1/1/N:6,4,5,7;12;14;2;8;9;1/E:(2,3,4);;;;;;/CRV:2-1,3-1,4.1;;;;;;/rA:15UOHOONO1O1O1HHO3HO3H/rB:s1;;s1;s1;s4s5;s6;s1;s1;;s2;s1s3;s12;s1s10;s14;/rC:;;;;;;;;;;;;;;; 4 4 -3.41112720 0.00364901 0.00010000 F 0.00068998 0.00006667 F 0.00364901 0.00068998 0.01598819 0.01000000 F 0.00438648 0.00666667 T Cartesian 380.0308099999999 AuxInfo=1/1/N:6,4,5,7;12;14;2;8;9;1/E:(2,3,4);;;;;;/CRV:2-1,3-1,4.1;;;;;;/rA:15UOHOONO1O1O1HHO3HO3H/rB:s1;;s1;s1;s4s5;s6;s1;s1;;s2;s1s3;s12;s1s10;s14;/rC:;;;;;;;;;;;;;;; 5 5 -3.41103741 0.00045122 0.00010000 F 0.00014151 0.00006667 F 0.00045122 0.00014151 0.00090146 0.01000000 T 0.00036908 0.00666667 T Cartesian 380.0308099999999 AuxInfo=1/1/N:6,4,5,7;12;14;2;8;9;1/E:(2,3,4);;;;;;/CRV:2-1,3-1,4.1;;;;;;/rA:15UOHOONO1O1O1HHO3HO3H/rB:s1;;s1;s1;s4s5;s6;s1;s1;;s2;s1s3;s12;s1s10;s14;/rC:;;;;;;;;;;;;;;; 6 6 -3.41103953 0.00032163 0.00010000 F 0.00010762 0.00006667 F 0.00032163 0.00010762 0.00585471 0.01000000 T 0.00241151 0.00666667 T Cartesian 380.0308099999999 AuxInfo=1/1/N:6,4,5,7;12;14;2;8;9;1/E:(2,3,4);;;;;;/CRV:2-1,3-1,4.1;;;;;;/rA:15UOHOONO1O1O1HHO3HO3H/rB:s1;;s1;s1;s4s5;s6;s1;s1;;s2;s1s3;s12;s1s10;s14;/rC:;;;;;;;;;;;;;;; 7 7 -3.41107161 0.00036039 0.00010000 F 0.00012480 0.00006667 F 0.00036039 0.00012480 0.00139193 0.01000000 T 0.00044390 0.00666667 T Cartesian 380.0308099999999 AuxInfo=1/1/N:6,4,5,7;12;14;2;8;9;1/E:(2,3,4);;;;;;/CRV:2-1,3-1,4.1;;;;;;/rA:15UOHOONO1O1O1HHO3HO3H/rB:s1;;s1;s1;s4s5;s6;s1;s1;;s2;s1s3;s12;s1s10;s14;/rC:;;;;;;;;;;;;;;; 8 8 -3.41107346 0.00020538 0.00010000 F 0.00007152 0.00006667 F 0.00020538 0.00007152 0.00286974 0.01000000 T 0.00059950 0.00666667 T Cartesian 380.0308099999999 AuxInfo=1/1/N:6,4,5,7;12;14;2;8;9;1/E:(2,3,4);;;;;;/CRV:2-1,3-1,4.1;;;;;;/rA:15UOHOONO1O1O1HHO3HO3H/rB:s1;;s1;s1;s4s5;s6;s1;s1;;s2;s1s3;s12;s1s10;s14;/rC:;;;;;;;;;;;;;;; 9 9 -3.41107334 0.00014049 0.00010000 F 0.00003891 0.00006667 T 0.00014049 0.00003891 0.00148908 0.01000000 T 0.00039214 0.00666667 T Cartesian 380.0308099999999 AuxInfo=1/1/N:6,4,5,7;12;14;2;8;9;1/E:(2,3,4);;;;;;/CRV:2-1,3-1,4.1;;;;;;/rA:15UOHOONO1O1O1HHO3HO3H/rB:s1;;s1;s1;s4s5;s6;s1;s1;;s2;s1s3;s12;s1s10;s14;/rC:;;;;;;;;;;;;;;; 10 10 -3.41106691 0.00011869 0.00010000 F 0.00003905 0.00006667 T 0.00011869 0.00003905 0.00111163 0.01000000 T 0.00037736 0.00666667 T Cartesian 380.0308099999999 AuxInfo=1/1/N:6,4,5,7;12;14;2;8;9;1/E:(2,3,4);;;;;;/CRV:2-1,3-1,4.1;;;;;;/rA:15UOHOONO1O1O1HHO3HO3H/rB:s1;;s1;s1;s4s5;s6;s1;s1;;s2;s1s3;s12;s1s10;s14;/rC:;;;;;;;;;;;;;;; 11 11 CONVERGED -3.41106943 0.00007299 0.00010000 T 0.00002246 0.00006667 T 0.00007299 0.00002246 0.00039555 0.01000000 T 0.00014513 0.00666667 T NOSYM 0 2.119766 -141.535 -48.813 45.270 68.150 80.484 86.398 95.772 123.348 133.800 147.643 155.358 194.662 204.779 208.899 219.319 229.175 260.284 288.594 356.031 422.477 447.095 481.672 500.264 539.537 676.842 705.433 769.556 805.040 861.539 1003.160 1198.281 1457.909 1543.013 1549.259 3618.660 3632.089 3661.076 3704.240 3719.021 U O H O O N O O O H H O H O H -0.002 -0.001 0.000 -0.003 0.010 -0.019 0.487 -0.544 0.015 -0.002 0.005 0.003 0.002 0.002 0.004 0.001 0.005 0.003 -0.001 0.010 0.006 0.008 0.001 0.004 -0.009 -0.003 -0.006 0.006 -0.005 0.000 -0.002 0.013 0.008 -0.012 -0.012 -0.002 0.214 0.640 0.100 0.005 -0.005 -0.001 0.005 -0.005 -0.002 0.000 0.002 -0.002 -0.001 0.017 0.005 0.003 -0.041 0.009 0.002 -0.015 0.004 0.001 0.011 0.004 -0.002 0.015 0.005 -0.009 0.044 0.007 -0.035 -0.006 -0.013 0.040 0.010 0.015 -0.644 -0.412 0.180 -0.014 0.020 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12 1 12 1 10 1 2 1 6 2 2 1 3 13 12 7 1 U H U H U H U O U O O O U O H H O U 0.490 0.00 96 A 54.34 8.68 7.73 4.31 3.55 2.86 2.44 2.14 1.71 1.43 -1.16 -1.13 4 1 5 2 8 1 1 4 5 1 2 2 D:xz S D:z2 S S P:z S D:yz D:xy P:z P:x P:z -2.478 -6.626 1.448 2.536 0.590 -9.164 -6.626 -2.478 1.448 -7.219 9.658 9.658 0.20 1.00 0.00 0.00 0.00 1.33 1.00 0.20 0.00 1.00 0.00 0.00 1 12 1 12 1 2 13 1 1 15 3 2 U H U H U O H U U N O O 0.875 0.00 97 A 18.05 16.40 12.71 11.46 8.47 7.48 7.43 6.42 3.68 -2.67 1.85 -1.67 1.59 1.45 -1.43 -1.40 1.29 1.22 -1.18 -1.15 1.10 1.04 5 1 8 2 1 2 4 7 2 3 1 3 1 2 5 5 5 1 2 3 1 3 D:z2 S S S S S D:z2 S S S S S P:z S D:xy D:xz D:x2-y2 P:x P:x S P:z S 1.448 -6.626 0.590 2.536 -6.626 -18.728 -2.478 -4.360 2.536 21.444 -6.626 21.444 -9.164 2.536 1.448 1.448 1.448 -9.164 9.658 21.444 -9.164 13.990 0.00 1.00 0.00 0.00 1.00 2.00 0.20 2.00 0.00 0.00 1.00 0.00 1.33 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1.33 0.00 1 12 1 12 13 15 1 1 13 5 11 3 3 10 1 1 1 5 8 4 4 15 U H U H H N U U H O H O O H U 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