ADF 2016 2016-03-08 x86_64_linux_intel / platform_mpi Jul11-2018 16:53:02 Nodes: 1 Procs: 12 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 TZP TZP TZP 410.0369099999999 AuxInfo=1/1/N:6,4,5,7;11,8,9,12;10;2;3;1/E:2*(2,3,4);;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;/rA:13UO1O1OONO1O1OONOH/rB:s1;s1;s1;s1;s4s5;s6;;s1;s1;s8s9;s1s11;s10;/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 Jul11-2018 16:52:52 1 1 t21.O ADF 2016 Jul11-2018 16:53:00 1 1 Oxygen TZP t21.N ADF 2016 Jul11-2018 16:52:59 1 1 Nitrogen TZP t21.H ADF 2016 Jul11-2018 16:52:50 1 1 Hydrogen TZP 1 1 -3.44193161 0.04284035 0.00100000 F 0.00935488 0.00066667 F 0.04284035 0.00935488 0.02385018 0.01000000 F 0.00670381 0.00666667 F Cartesian 410.0369099999999 AuxInfo=1/1/N:6,4,5,7;11,8,9,12;10;2;3;1/E:2*(2,3,4);;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;/rA:13UO1O1OONO1O1OONOH/rB:s1;s1;s1;s1;s4s5;s6;;s1;s1;s8s9;s1s11;s10;/rC:;;;;;;;;;;;;; 2 2 -3.44262672 0.01197852 0.00100000 F 0.00336757 0.00066667 F 0.01197852 0.00336757 0.05292834 0.01000000 F 0.01185821 0.00666667 F Cartesian 410.0369099999999 AuxInfo=1/1/N:6,4,5,7;11,8,9,12;10;2;3;1/E:2*(2,3,4);;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;/rA:13UO1O1OONO1O1OONOH/rB:s1;s1;s1;s1;s4s5;s6;;s1;s1;s8s9;s1s11;s10;/rC:;;;;;;;;;;;;; 3 3 -3.44234855 0.02453932 0.00100000 F 0.00497888 0.00066667 F 0.02453932 0.00497888 0.02724803 0.01000000 F 0.00815727 0.00666667 F Cartesian 410.0369099999999 AuxInfo=1/1/N:6,4,5,7;11,8,9,12;10;2;3;1/E:2*(2,3,4);;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;/rA:13UO1O1OONO1O1OONOH/rB:s1;s1;s1;s1;s4s5;s6;;s1;s1;s8s9;s1s11;s10;/rC:;;;;;;;;;;;;; 4 4 -3.44288802 0.00236915 0.00100000 F 0.00091685 0.00066667 F 0.00236915 0.00091685 0.00894317 0.01000000 T 0.00316384 0.00666667 T Cartesian 410.0369099999999 AuxInfo=1/1/N:6,4,5,7;11,8,9,12;10;2;3;1/E:2*(2,3,4);;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;/rA:13UO1O1OONO1O1OONOH/rB:s1;s1;s1;s1;s4s5;s6;;s1;s1;s8s9;s1s11;s10;/rC:;;;;;;;;;;;;; 5 5 -3.44291456 0.00458317 0.00100000 F 0.00115446 0.00066667 F 0.00458317 0.00115446 0.03306304 0.01000000 F 0.01204364 0.00666667 F Cartesian 410.0369099999999 AuxInfo=1/1/N:6,4,5,7;11,8,9,12;10;2;3;1/E:2*(2,3,4);;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;/rA:13UO1O1OONO1O1OONOH/rB:s1;s1;s1;s1;s4s5;s6;;s1;s1;s8s9;s1s11;s10;/rC:;;;;;;;;;;;;; 6 6 -3.44306932 0.00720929 0.00100000 F 0.00210698 0.00066667 F 0.00720929 0.00210698 0.03980881 0.01000000 F 0.01480129 0.00666667 F Cartesian 410.0369099999999 AuxInfo=1/1/N:6,4,5,7;11,8,9,12;10;2;3;1/E:2*(2,3,4);;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;/rA:13UO1O1OONO1O1OONOH/rB:s1;s1;s1;s1;s4s5;s6;;s1;s1;s8s9;s1s11;s10;/rC:;;;;;;;;;;;;; 7 7 -3.44295266 0.00465552 0.00100000 F 0.00159757 0.00066667 F 0.00465552 0.00159757 0.04709781 0.01000000 F 0.01721955 0.00666667 F Cartesian 410.0369099999999 AuxInfo=1/1/N:6,4,5,7;11,8,9,12;10;2;3;1/E:2*(2,3,4);;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;/rA:13UO1O1OONO1O1OONOH/rB:s1;s1;s1;s1;s4s5;s6;;s1;s1;s8s9;s1s11;s10;/rC:;;;;;;;;;;;;; 8 8 -3.44310566 0.00212046 0.00100000 F 0.00083880 0.00066667 F 0.00212046 0.00083880 0.02374507 0.01000000 F 0.00832084 0.00666667 F Cartesian 410.0369099999999 AuxInfo=1/1/N:6,4,5,7;11,8,9,12;10;2;3;1/E:2*(2,3,4);;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;/rA:13UO1O1OONO1O1OONOH/rB:s1;s1;s1;s1;s4s5;s6;;s1;s1;s8s9;s1s11;s10;/rC:;;;;;;;;;;;;; 9 9 -3.44325412 0.00148292 0.00100000 F 0.00063450 0.00066667 T 0.00148292 0.00063450 0.02242495 0.01000000 F 0.00829941 0.00666667 F Cartesian 410.0369099999999 AuxInfo=1/1/N:6,4,5,7;11,8,9,12;10;2;3;1/E:2*(2,3,4);;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;/rA:13UO1O1OONO1O1OONOH/rB:s1;s1;s1;s1;s4s5;s6;;s1;s1;s8s9;s1s11;s10;/rC:;;;;;;;;;;;;; 10 10 -3.44329203 0.00200811 0.00100000 F 0.00066182 0.00066667 T 0.00200811 0.00066182 0.00805973 0.01000000 T 0.00320256 0.00666667 T Cartesian 410.0369099999999 AuxInfo=1/1/N:6,4,5,7;11,8,9,12;10;2;3;1/E:2*(2,3,4);;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;/rA:13UO1O1OONO1O1OONOH/rB:s1;s1;s1;s1;s4s5;s6;;s1;s1;s8s9;s1s11;s10;/rC:;;;;;;;;;;;;; 11 11 -3.44328755 0.00080998 0.00100000 T 0.00029915 0.00066667 T 0.00080998 0.00029915 0.01001804 0.01000000 F 0.00446234 0.00666667 T Cartesian 410.0369099999999 AuxInfo=1/1/N:6,4,5,7;11,8,9,12;10;2;3;1/E:2*(2,3,4);;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;/rA:13UO1O1OONO1O1OONOH/rB:s1;s1;s1;s1;s4s5;s6;;s1;s1;s8s9;s1s11;s10;/rC:;;;;;;;;;;;;; 12 12 CONVERGED -3.44329973 0.00071081 0.00100000 T 0.00031896 0.00066667 T 0.00071081 0.00031896 0.00908058 0.01000000 T 0.00375235 0.00666667 T NOSYM -1 1.273302 42.532 46.435 50.573 69.777 97.940 106.824 149.024 183.126 186.706 200.093 208.822 210.803 222.777 225.950 230.285 438.751 479.122 560.144 675.903 678.262 703.315 708.911 764.756 765.276 793.043 843.108 996.699 998.850 1179.437 1185.510 1431.015 1442.699 3663.279 U O O O O N O O O 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O O U U U O U O U 1.081 0.00 102 A 46.94 24.33 5.79 5.51 -3.88 -2.97 2.09 1.87 1.87 1.63 1.58 1.57 1.56 1.26 1.23 1.19 -1.17 1.13 1 2 7 8 6 2 4 2 2 1 1 4 5 5 5 1 3 1 S S S S P:z P:z D:x2-y2 S S P:y P:y D:xz D:xz D:yz D:z2 P:z S P:z -6.626 2.536 -4.360 0.590 -0.797 9.658 -2.478 -18.728 -18.728 10.872 -9.164 -2.478 1.448 1.448 1.448 -9.164 21.444 10.872 1.00 0.00 2.00 0.00 0.00 0.00 0.20 2.00 2.00 0.00 1.33 0.20 0.00 0.00 0.00 1.33 0.00 0.00 13 13 1 1 1 9 1 11 12 13 9 1 1 1 1 9 9 13 H H U U U O U N N H O U U U U O O H -86.6095 116.1948 -36.5651 -84.7386 -1.9785 -93.6970