Orca 4.2.1 RELEASE 1 2 3 4 5 6 7 14s8p3d 17s12p7d1f 11s6p2d1f 11s6p2d1f 5s1p 11s6p2d1f 11s10p8d2f 5s4p3d 6s5p4d1f 5s3p2d1f 5s3p2d1f 3s1p 5s3p2d1f 6s5p3d2f 0 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 Mg Zn O C C C H H N H C H H C H H N H C H H C C O C C H H N H C H H C H H N H C H H C C H C H C H C H O C O C H H H C C C C O C C C H C H C H H C H H H H H H H H H H H H C O O I 1 2 3 4 4 4 5 5 6 5 4 5 5 4 5 5 6 5 4 5 5 4 4 3 4 4 5 5 6 5 4 5 5 4 5 5 6 5 4 5 5 4 4 5 4 5 4 5 4 5 3 4 3 4 5 5 5 4 4 4 4 3 4 4 4 5 4 5 4 5 5 4 5 5 5 5 5 5 5 5 5 5 5 5 4 3 3 7 1 I ECP Def2-ECP 87 I 1 756.9727700000001 AuxInfo=1/0/N:60,61,58,59,45,43,47,49,11,34,14,31,6,39,19,26,5,42,22,25,4,23,9,37,17,29,3,24;72,67,69,64,65,63,85,86,87,62;54,52,51,53;88;1;2/E:(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);(8,9);(3,4);;;/CRV:1.3,2.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1;4.3,7.3,8.1,9-1;2.3,3.1,4-1;;;/rA:88Mg5ZnO3C3C3CHHN4HCHHCHHN4HCHHC3C3O3C3CHHN4HCHHCHHN4HCHHC3C3HC3HC3HC3HO1C3OCHHHCCC3C3OCC3CHCHCHHCHHHHHHHHHHHHC3O1OI0/rB:;s1s2;s3;s4;s5;s6;s6;s1s6;s9;s9;s11;s11;;s14;s14;s1s14;s17;s17;s19;s19;s19;s22;s1s2s23;s23;s25;s26;s26;s2s26;s29;s29;s31;s31;;s34;s34;s2s34;s37;s37;s39;s39;s4s39;s42;s43;s5;s45;s22;s47;s25;s49;;s51;s2s52;s52;s54;s54;s54;s11s14;s31s34;s43s45;s47s49;;s62;s63;s63;s63;s64;s64;s65;s65;s65;s67s69;s67;s67;s69;s69;s72;s72;s60;s58;s58;s59;s59;s61;s62;s85;s1s85;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation P86 LDAOpt PW91-LDA PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 2734 IntName TS3b_ZnMgI_sp_1 HFTyp RHF Charge 0 Mult 1 NEL 380 Dim 1690 ENuc 8474.6239457222 Eh CNVDIIS on DIISMaxIt 0 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0000 CNVZerner off CNVDamp on DampFac 0.8500 DampMax 0.9800 DampMin 0.0000 DampErr 0.0300 CNVRico off MaxIter 2000 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 4.780e-06 Time for diagonalization 1.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.654 sec Total time needed 1.679 sec 12 30 8 6 6 6 1 1 7 1 6 1 1 6 1 1 7 1 6 1 1 6 6 8 6 6 1 1 7 1 6 1 1 6 1 1 7 1 6 1 1 6 6 1 6 1 6 1 6 1 8 6 8 6 1 1 1 6 6 6 6 8 6 6 6 1 6 1 6 1 1 6 1 1 1 1 1 1 1 1 1 1 1 1 6 8 8 53 756.9727700000001 AuxInfo=1/0/N:60,61,58,59,45,43,47,49,11,34,14,31,6,39,19,26,5,42,22,25,4,23,9,37,17,29,3,24;72,67,69,64,65,63,85,86,87,62;54,52,51,53;88;1;2/E:(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);(8,9);(3,4);;;/CRV:1.3,2.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1;4.3,7.3,8.1,9-1;2.3,3.1,4-1;;;/rA:88Mg5ZnO3C3C3CHHN4HCHHCHHN4HCHHC3C3O3C3CHHN4HCHHCHHN4HCHHC3C3HC3HC3HC3HO1C3OCHHHCCC3C3OCC3CHCHCHHCHHHHHHHHHHHHC3O1OI0/rB:;s1s2;s3;s4;s5;s6;s6;s1s6;s9;s9;s11;s11;;s14;s14;s1s14;s17;s17;s19;s19;s19;s22;s1s2s23;s23;s25;s26;s26;s2s26;s29;s29;s31;s31;;s34;s34;s2s34;s37;s37;s39;s39;s4s39;s42;s43;s5;s45;s22;s47;s25;s49;;s51;s2s52;s52;s54;s54;s54;s11s14;s31s34;s43s45;s47s49;;s62;s63;s63;s63;s64;s64;s65;s65;s65;s67s69;s67;s67;s69;s69;s72;s72;s60;s58;s58;s59;s59;s61;s62;s85;s1s85;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 RKS BP86 D3BJ def2-TZVP def2/J SlowConv TightSCF NoFinalGrid Grid6 scf MaxIter 2000 maxcore 1900 pal nprocs 10 cpcm SMD True SMDsolvent "DIBUTYLETHER" method SpecialGridAtoms 53 # (53 is here the atomic number for iodine) SpecialGridIntAcc 7 756.9727700000001 AuxInfo=1/0/N:60,61,58,59,45,43,47,49,11,34,14,31,6,39,19,26,5,42,22,25,4,23,9,37,17,29,3,24;72,67,69,64,65,63,85,86,87,62;54,52,51,53;88;1;2/E:(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);(8,9);(3,4);;;/CRV:1.3,2.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1;4.3,7.3,8.1,9-1;2.3,3.1,4-1;;;/rA:88Mg5ZnO3C3C3CHHN4HCHHCHHN4HCHHC3C3O3C3CHHN4HCHHCHHN4HCHHC3C3HC3HC3HC3HO1C3OCHHHCCC3C3OCC3CHCHCHHCHHHHHHHHHHHHC3O1OI0/rB:;s1s2;s3;s4;s5;s6;s6;s1s6;s9;s9;s11;s11;;s14;s14;s1s14;s17;s17;s19;s19;s19;s22;s1s2s23;s23;s25;s26;s26;s2s26;s29;s29;s31;s31;;s34;s34;s2s34;s37;s37;s39;s39;s4s39;s42;s43;s5;s45;s22;s47;s25;s49;;s51;s2s52;s52;s54;s54;s54;s11s14;s31s34;s43s45;s47s49;;s62;s63;s63;s63;s64;s64;s65;s65;s65;s67s69;s67;s67;s69;s69;s72;s72;s60;s58;s58;s59;s59;s61;s62;s85;s1s85;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 3.0473 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Mg Zn O C H N I 1.7300 2.1000 2.2940 1.8500 1.2000 1.8900 1.9800 Solvent: DIBUTYLETHER Soln 1.3992 Soln25 1.3968 Sola 0.0000 Solb 0.4500 Solg 35.9800 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.5s) GEPOL surface points 2598 GEPOL Volume 4824.4656 GEPOL Surface-area 1848.2565 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.9s -4231.48244169 8474.62394572 -12706.10638741 -22847.65273561 10141.54634820 -0.02626892 -8264.89051685 4033.40807516 2.04910844 190.000018729719 190.000018729719 380.000037459438 -368.003369676553 -14.887792113066 -382.891161789619 0 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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