Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O O N C C C C C C C H H H H 1 1 1 2 2 2 3 4 4 4 4 4 4 4 5 5 5 5 252.4387999999999 AuxInfo=1/0/N:11,10,12,9,14,13,8,2,1,3,7,5,6,4/CRV:1.3,3.3,4.3,5.3,6.3,7.3,11.2,13.1/rA:18nClClClOOO1N2C3C3CC3C3C3C3HHHH/rB:;;;;;;s4s7;s1s8;s4;s9;s2s11;s3s7s12;s5s6s10;s10;s10;s11;s5;/rC:-.6093,-3.2693,.0399;3.6354,.0418,.306;1.6588,2.4176,-.4006;-2.0027,-.7881,-.5544;-3.5055,2.3444,.2021;-2.5482,.8415,1.5581;-.1951,.6091,-.452;-.7048,-.5948,-.3559;.0921,-1.7074,-.0636;-2.8023,.3502,-.7807;1.438,-1.5116,.1412;1.962,-.2273,.0465;1.0891,.8024,-.2595;-2.9127,1.193,.4686;-2.4431,.9474,-1.6214;-3.793,-.028,-1.0398;2.084,-2.3466,.3759;-3.6173,2.8625,1.0143; 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 736 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 523 ENuc 1214.6232950590 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 2.615e-05 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.115 sec 17 17 17 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 252.4387999999999 AuxInfo=1/0/N:11,10,12,9,14,13,8,2,1,3,7,5,6,4/CRV:1.3,3.3,4.3,5.3,6.3,7.3,11.2,13.1/rA:18nClClClOOO1N2C3C3CC3C3C3C3HHHH/rB:;;;;;;s4s7;s1s8;s4;s9;s2s11;s3s7s12;s5s6s10;s10;s10;s11;s5;/rC:-.6093,-3.2693,.0399;3.6354,.0418,.306;1.6588,2.4176,-.4006;-2.0027,-.7881,-.5544;-3.5055,2.3444,.2021;-2.5482,.8415,1.5581;-.1951,.6091,-.452;-.7048,-.5948,-.3559;.0921,-1.7074,-.0636;-2.8023,.3502,-.7807;1.438,-1.5116,.1412;1.962,-.2273,.0465;1.0891,.8024,-.2595;-2.9127,1.193,.4686;-2.4431,.9474,-1.6214;-3.793,-.028,-1.0398;2.084,-2.3466,.3759;-3.6173,2.8625,1.0143; 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" 252.4387999999999 AuxInfo=1/0/N:11,10,12,9,14,13,8,2,1,3,7,5,6,4/CRV:1.3,3.3,4.3,5.3,6.3,7.3,11.2,13.1/rA:18nClClClOOO1N2C3C3CC3C3C3C3HHHH/rB:;;;;;;s4s7;s1s8;s4;s9;s2s11;s3s7s12;s5s6s10;s10;s10;s11;s5;/rC:-.6093,-3.2693,.0399;3.6354,.0418,.306;1.6588,2.4176,-.4006;-2.0027,-.7881,-.5544;-3.5055,2.3444,.2021;-2.5482,.8415,1.5581;-.1951,.6091,-.452;-.7048,-.5948,-.3559;.0921,-1.7074,-.0636;-2.8023,.3502,-.7807;1.438,-1.5116,.1412;1.962,-.2273,.0465;1.0891,.8024,-.2595;-2.9127,1.193,.4686;-2.4431,.9474,-1.6214;-3.793,-.028,-1.0398;2.084,-2.3466,.3759;-3.6173,2.8625,1.0143; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 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 816 GEPOL Volume 1788.6875 GEPOL Surface-area 912.0504 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1930.29407606 1214.62329506 -3144.91737112 -5072.80650158 1927.88913046 -0.02137642 -3856.48304253 1926.18896647 2.00213121 63.999907133234 63.999907133234 127.999814266469 -113.398226572591 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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-281.9543 -281.6633 -280.9813 -260.9942 -260.9810 -260.9626 -199.8384 -199.8250 -199.8005 -199.5948 -199.5857 -199.5831 -199.5719 -199.5700 -199.5504 -34.0075 -33.5339 -31.3183 -30.3530 -27.8014 -27.7292 -26.7268 -24.8626 -24.5286 -22.9880 -21.2909 -20.5406 -19.9625 -18.0379 -17.9625 -17.4200 -16.5497 -16.4254 -16.1753 -15.7003 -15.4464 -14.9344 -14.5152 -14.3832 -14.0788 -13.6020 -13.0372 -12.8380 -12.3689 -12.1421 -11.9169 -11.7407 -11.5772 -11.3408 -10.7822 -10.7369 -10.3109 -8.8153 0.5578 1.1855 2.2126 2.3678 3.1978 3.5247 3.9834 4.1440 4.5561 4.9444 5.0324 5.4999 5.6634 5.9753 6.3123 6.8455 7.1898 7.3650 7.5283 7.8617 8.0878 8.2234 8.5468 8.7119 8.7214 9.0036 9.2104 9.3939 9.4419 9.7605 10.0198 10.4843 10.6849 11.0299 11.0773 11.3392 11.4181 11.5056 11.6572 11.7291 11.9042 11.9834 12.0538 12.3676 12.4781 12.5489 12.7594 12.8555 13.0817 13.3908 13.5811 13.6634 13.8220 13.9514 14.1363 14.4110 14.4628 14.6904 14.9180 15.1091 15.9708 16.0628 16.4086 16.5552 16.7514 16.8386 17.0165 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222.8943 223.2647 223.3868 223.8398 225.4490 227.1059 227.4669 227.6982 229.3995 230.1598 294.0544 294.5660 294.9418 296.6513 296.8529 297.4423 310.5730 312.8412 313.4675 613.8212 621.3189 624.8683 635.3219 636.5318 639.5460 641.4323 705.4651 714.0432 717.2791 891.8391 1196.0293 1198.1032 1211.3379 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O O N C C C C C C C H H H H -0.057068 -0.053146 -0.052190 -0.281597 -0.295987 -0.416781 -0.324411 0.430681 -0.078730 0.033920 -0.010033 -0.064755 0.134445 0.363707 0.122304 0.154261 0.130759 0.264622 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O O N C C C C C C C H H H H 17.0571 17.0531 17.0522 8.2816 8.2960 8.4168 7.3244 5.5693 6.0787 5.9661 6.0100 6.0648 5.8656 5.6363 0.8777 0.8457 0.8692 0.7354 17.0000 17.0000 17.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 -0.0571 -0.0531 -0.0522 -0.2816 -0.2960 -0.4168 -0.3244 0.4307 -0.0787 0.0339 -0.0100 -0.0648 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