AMS Zn complexes 2023.104 r115785 2023-10-06 2024-05-05T13:30:09.000 SINGLE POINT DFT TZP TZP TZP TZP TZP TZP 459.983694 AuxInfo=1/0/N:17,25,29,33,11,13,9,22,16,15,8,21,2,3,4,5,6,7;38,37,39;41,40,42;1/E:(2,3,4);;;/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.2,15-1,16.2,17.4,18-1;2*1.2,2.1,3.1;/rA:42ZnBrN2NN2N4OC3C3HC3HC3HC3C3CHHHC3CHHCHHHCHHHCHHHN2C2O1N2C2O1/rB:;;s1;s4;;s1;s2s3;s8;s9;s9;s11;s11;s13;s3s13;s4s15;s16;s17;s17;s17;s5s7;s6s21;s22;s22;s6;s25;s25;s25;s6;s29;s29;s29;s6;s33;s33;s33;s1;s37;s38;s1;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 46.70000 3.04000 1 3 1262.74110776 2704.09199239 DMSO Zinc TZP Bromine TZP Nitrogen TZP Oxygen TZP Carbon TZP Hydrogen TZP DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) System GeometryFile output.xyz Charge 0 End Task SinglePoint Engine ADF Title Zn complexes basis type TZP core none end XC LibXC CAM-B3LYP End Solvation Solv name=dmso End EndEngine NOSYM 0 459.983694 AuxInfo=1/0/N:17,25,29,33,11,13,9,22,16,15,8,21,2,3,4,5,6,7;38,37,39;41,40,42;1/E:(2,3,4);;;/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.2,15-1,16.2,17.4,18-1;2*1.2,2.1,3.1;/rA:42ZnBrN2NN2N4OC3C3HC3HC3HC3C3CHHHC3CHHCHHHCHHHCHHHN2C2O1N2C2O1/rB:;;s1;s4;;s1;s2s3;s8;s9;s9;s11;s11;s13;s3s13;s4s15;s16;s17;s17;s17;s5s7;s6s21;s22;s22;s6;s25;s25;s25;s6;s29;s29;s29;s6;s33;s33;s33;s1;s37;s38;s1;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 231.95832600 3.67172000 236.01745701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Zn Br N N N N O C C H C H C H C C C H H H C C H H C H H H C H H H C H H H N C O N C O 1.11862559 0.38471716 -0.30908451 -0.22115442 -0.26566793 0.01614111 -0.59271106 -0.16674009 0.05746239 -0.04203653 0.11727148 -0.02273073 0.07687530 -0.03441672 0.10464528 0.13493566 0.22408979 -0.05016923 -0.04323636 -0.04183195 0.26313999 0.25405752 -0.02255400 -0.02215885 0.30767513 -0.02883707 -0.04134820 -0.02884703 0.30785189 -0.04147064 -0.02877631 -0.02898957 0.31607565 -0.02434086 -0.02515270 -0.02498410 -0.56592005 0.24872185 -0.46902022 -0.56942063 0.24445060 -0.46513664 0.84472194 0.12114658 -0.30186118 -0.20189816 -0.22318485 0.00936040 -0.67207368 -0.17164985 0.10103174 -0.01209431 0.12481641 0.03267903 0.07618380 0.00667794 0.17333513 0.15233802 0.17940059 -0.03286968 -0.01612938 -0.01522552 0.37295833 0.20337979 0.01753541 0.01807603 0.23823423 -0.00407689 -0.04002773 -0.00055217 0.23825840 -0.04233127 -0.00424731 -0.00098877 0.24323399 0.00299258 0.00274001 0.00272779 -0.66002892 0.52060447 -0.55674646 -0.72495116 0.55356050 -0.55505583 0.86403687 0.00503546 -0.20744439 -0.28042079 -0.30538095 0.07312311 -0.71690632 -0.04841431 0.33824626 -0.27105825 1.17236271 -0.10453525 -2.13189049 0.75957930 0.62728715 0.08422226 0.25554201 0.03765448 -0.04384954 -0.02162994 0.44380918 0.20824437 0.02454898 0.00801720 0.24596625 -0.00865049 -0.05041741 -0.00020114 0.24002888 -0.06198653 -0.00710450 -0.01100266 0.24191746 -0.00124799 -0.00343015 -0.00686872 -0.84129105 0.79199649 -0.64129813 -0.41011554 0.21962914 -0.46610305 -222.290019 301.574258 -76.994867 -372.265728 -2.751889 0.000000 -372.728238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Zn Br N N N N O C C H C H C H C C C H H H C C H H C H H H C H H H C H H H N C O N C O 0.85009664 -0.12270023 -0.36702596 -0.25950879 -0.39781500 -0.42135176 -0.72294049 0.13520036 0.20895157 -0.12595796 0.24770207 -0.14397028 0.18420612 -0.11864310 0.21127753 0.25358559 0.37595308 -0.12663317 -0.10702087 -0.10600474 0.58338673 0.41237062 -0.07447776 -0.07301640 0.67239986 -0.12346442 -0.05998850 -0.12506622 0.67152642 -0.05585766 -0.12414684 -0.12620541 0.66584321 -0.11445043 -0.11872504 -0.11877694 -0.61595345 0.58803936 -0.64217264 -0.62781946 0.59902639 -0.63987199 -3.66685067 -12.26501311 -1.60867682 12.370060 42.62421699 -112.05033635 -156.42217590 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151.597765 152.394531 152.866580 155.480720 157.416007 163.505796 174.538019 178.940390 183.235765 184.410777 185.727156 188.496378 191.848273 198.471572 204.201620 207.648684 210.434348 213.770422 214.591119 215.222897 215.540911 217.181603 217.471991 218.342573 221.740670 223.742695 225.530629 226.905770 227.587109 228.640087 233.921018 249.838805 253.980449 257.821094 259.980159 260.963629 261.530818 264.082813 270.941583 284.682538 296.612569 299.510773 300.517640 408.924265 428.595598 429.407930 446.764626 572.212978 573.592215 576.021014 581.281324 585.309441 1145.792622 1470.162136 1495.836162 1498.022646 1518.370735 1532.349721 1536.040384 1549.667820 1552.216203 1553.215246 1561.891015 1574.858033 1599.207644 1605.309133 1634.116719 1914.666294 1924.184228 1938.040518 1967.733961 1984.786566 2033.684367 2254.305831 2259.266237 2263.154089 2631.023498 2640.210106 2655.137153 3483.160301 3485.308362 3537.191570 16907.845785 17022.082161 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -13.69750369 -372.728238 0 0.00000007686641 0.00248840374097 0.00390752638721 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Zn Br N N N N O C C H C H C H C C C H H H C C H H C H H H C H H H C H H H N C O N C O 0.8501 -0.1227 -0.3670 -0.2595 -0.3978 -0.4214 -0.7229 0.1352 0.2090 -0.1260 0.2477 -0.1440 0.1842 -0.1186 0.2113 0.2536 0.3760 -0.1266 -0.1070 -0.1060 0.5834 0.4124 -0.0745 -0.0730 0.6724 -0.1235 -0.0600 -0.1251 0.6715 -0.0559 -0.1241 -0.1262 0.6658 -0.1145 -0.1187 -0.1188 -0.6160 0.5880 -0.6422 -0.6278 0.5990 -0.6399 6.3868 7.9687 3.5109 3.5052 3.5464 3.5205 3.8130 3.1168 3.0310 1.0573 3.0529 1.0796 3.0225 1.0449 3.0403 3.1091 2.8440 1.0481 1.0336 1.0323 2.9395 2.9351 1.0074 1.0058 2.7969 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