Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O O C C C C C C C C H H H H H 1 1 1 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 250.44279999999992 AuxInfo=1/0/N:11,9,13,12,10,8,7,14,3,2,1,5,6,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19nClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s7;s2s9;s8;s3s10s11;s4;s5s6s13;s9;s11;s13;s13;s5;/rC:.8698,2.7852,.405;-2.5682,-2.2946,-.488;-3.952,.5317,-.2654;1.8648,.1209,.1701;4.6812,-1.978,.1577;4.4971,.2414,.3918;.5333,.1341,.061;-.093,1.3812,.1574;-.2544,-.9913,-.1386;-1.6339,-.8733,-.2398;-1.4632,1.4963,.0572;-2.2444,.3666,-.1427;2.5313,-1.1118,.081;4.0054,-.8412,.2302;.1855,-1.9757,-.2189;-1.9306,2.4684,.1346;2.2159,-1.8045,.8697;2.3569,-1.6014,-.8841;5.6315,-1.8111,.2538; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 747 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 537 ENuc 1166.2328010201 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 8.319e-06 Time for diagonalization 0.097 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.173 sec 17 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 250.44279999999992 AuxInfo=1/0/N:11,9,13,12,10,8,7,14,3,2,1,5,6,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19nClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s7;s2s9;s8;s3s10s11;s4;s5s6s13;s9;s11;s13;s13;s5;/rC:.8698,2.7852,.405;-2.5682,-2.2946,-.488;-3.952,.5318,-.2654;1.8648,.1209,.1701;4.6812,-1.978,.1577;4.4971,.2414,.3918;.5333,.1341,.061;-.093,1.3812,.1574;-.2544,-.9913,-.1386;-1.6339,-.8733,-.2398;-1.4632,1.4962,.0572;-2.2444,.3666,-.1427;2.5313,-1.1118,.081;4.0054,-.8412,.2302;.1855,-1.9757,-.2189;-1.9306,2.4684,.1346;2.2159,-1.8045,.8697;2.3569,-1.6014,-.8841;5.6315,-1.8111,.2538; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 250.44279999999992 AuxInfo=1/0/N:11,9,13,12,10,8,7,14,3,2,1,5,6,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19nClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s7;s2s9;s8;s3s10s11;s4;s5s6s13;s9;s11;s13;s13;s5;/rC:.8698,2.7852,.405;-2.5682,-2.2946,-.488;-3.952,.5317,-.2654;1.8648,.1209,.1701;4.6812,-1.978,.1577;4.4971,.2414,.3918;.5333,.1341,.061;-.093,1.3812,.1574;-.2544,-.9913,-.1386;-1.6339,-.8733,-.2398;-1.4632,1.4963,.0572;-2.2444,.3666,-.1427;2.5313,-1.1118,.081;4.0054,-.8412,.2302;.1855,-1.9757,-.2189;-1.9306,2.4684,.1346;2.2159,-1.8045,.8697;2.3569,-1.6014,-.8841;5.6315,-1.8111,.2538; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O C H 2.3800 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.1s) GEPOL surface points 726 GEPOL Volume 1798.1267 GEPOL Surface-area 931.5499 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -1914.24229990 1166.23280102 -3080.47510092 -4953.42613238 1872.95103147 -0.02537287 -3824.36310653 1910.12080663 2.00215771 63.999936651970 63.999936651970 127.999873303940 -112.501732733129 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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171.5746 174.7247 174.8673 177.7726 178.7316 179.1612 181.0170 181.3663 182.9666 185.1672 185.2685 185.8181 189.1290 189.2055 189.2946 192.3063 192.4160 196.0496 200.4859 203.0056 205.8321 206.4270 208.0447 220.9330 221.4941 221.6657 221.9949 222.6319 223.2432 223.4267 223.6703 223.9915 225.9057 227.5115 227.7000 228.7686 229.3304 231.1601 294.1206 294.7239 295.0704 296.7759 297.0874 298.6040 310.5967 313.0736 314.2288 607.1662 622.1337 624.7900 630.6751 633.3119 636.7764 641.2003 646.8259 706.0962 713.9910 722.7608 1195.3524 1198.0584 1215.0313 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O O C C C C C C C C H H H H H -0.067937 -0.059054 -0.068076 -0.275128 -0.295800 -0.408402 0.313405 -0.071654 -0.143039 0.002671 -0.068898 -0.011521 0.023152 0.352297 0.119341 0.124857 0.136770 0.135796 0.261220 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O O C C C C C C C C H H H H H 17.0679 17.0591 17.0681 8.2751 8.2958 8.4084 5.6866 6.0717 6.1430 5.9973 6.0689 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