AMS 2023.104 r115785 2023-10-06 2024-05-04T10:35:02.000 SINGLE POINT DFT TZP TZP TZP TZP TZP 312.058572 AuxInfo=1/0/N:23,13,31,35,17,19,15,28,22,21,14,27,2,4,5,6,7,3/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.4,18.1/rA:35HBrO1N2N2N2N4HHHHHCC3C3HC3HC3HC3C3CHHHC3CHHCHHHC/rB:;;;;s5;;;;;;;s7s8s9s10;s2s4;s14;s15;s15;s17;s17;s19;s4s19;s5s21;s22;s23;s23;s23;s3s6;s7s27;s28;s28;s7;s31;s31;s31;s1s7s11s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 1035.24315591 1963.17738954 Water Hydrogen TZP Bromine TZP Oxygen TZP Nitrogen TZP Carbon TZP DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) System GeometryFile output.xyz Charge 0 End Task SinglePoint Engine ADF basis type TZP core none end XC LibXC CAM-B3LYP End Solvation Solv name=water End EndEngine NOSYM 0 312.058572 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