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:.683,3.1733,.083;-1.9417,-2.4188,-.4165;-3.7019,.0925,.3189;2.0437,.7558,-.5681;3.9661,-2.1445,.183;2.7281,-.8458,1.5242;.7404,.5178,-.3698;-.0534,1.6234,-.0515;.1321,-.7248,-.4816;-1.2328,-.8591,-.2722;-1.4102,1.489,.1572;-2.0099,.243,.0495;2.9161,-.314,-.8128;3.1727,-1.1189,.4422;.6978,-1.6103,-.7361;-2.0065,2.3558,.4066;2.5765,-.9606,-1.6283;3.8581,.1309,-1.1401;4.1514,-2.6432,.9941; 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 1194.7296999697 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 8.298e-06 Time for diagonalization 0.079 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.080 sec Total time needed 0.160 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:.683,3.1733,.083;-1.9417,-2.4188,-.4165;-3.7019,.0925,.3189;2.0437,.7558,-.5681;3.9661,-2.1445,.183;2.7281,-.8458,1.5242;.7404,.5178,-.3698;-.0534,1.6234,-.0515;.1321,-.7248,-.4816;-1.2328,-.8591,-.2722;-1.4102,1.489,.1572;-2.0099,.243,.0495;2.9161,-.314,-.8128;3.1727,-1.1189,.4422;.6978,-1.6103,-.7361;-2.0065,2.3558,.4066;2.5765,-.9606,-1.6283;3.8581,.1309,-1.1401;4.1514,-2.6432,.9941; 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:.683,3.1733,.083;-1.9417,-2.4188,-.4165;-3.7019,.0925,.3189;2.0437,.7558,-.5681;3.9661,-2.1445,.183;2.7281,-.8458,1.5242;.7404,.5178,-.3698;-.0534,1.6234,-.0515;.1321,-.7248,-.4816;-1.2328,-.8591,-.2722;-1.4102,1.489,.1572;-2.0099,.243,.0495;2.9161,-.314,-.8128;3.1727,-1.1189,.4422;.6978,-1.6103,-.7361;-2.0065,2.3558,.4066;2.5765,-.9606,-1.6283;3.8581,.1309,-1.1401;4.1514,-2.6432,.9941; 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 760 GEPOL Volume 1795.5978 GEPOL Surface-area 922.5697 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -1914.24296195 1194.72969997 -3108.97266192 -5010.77655670 1901.80389478 -0.02422368 -3824.36025014 1910.11728820 2.00215991 63.999924601133 63.999924601133 127.999849202267 -112.502275036564 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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171.8175 175.6679 176.2768 178.4236 178.6007 178.9069 180.1947 181.4354 183.3751 184.7585 185.5938 185.8127 188.2970 189.2537 189.5964 191.7628 193.4636 196.3769 201.0771 201.8479 204.4595 206.5379 207.8320 220.9987 221.5142 221.6841 222.0076 222.6599 223.2395 223.4769 223.6851 224.0493 225.8943 227.5117 227.7111 228.7866 229.2821 231.1656 294.1426 294.7236 295.0833 296.8101 297.0810 298.6025 310.5284 313.0146 314.2333 606.8364 622.1737 624.8344 630.7449 633.4012 637.3548 641.0309 646.3827 705.7188 713.7400 722.7231 1196.2599 1198.3544 1213.0235 -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 -0.072378 -0.058830 -0.068189 -0.293020 -0.296682 -0.406586 0.284751 -0.063509 -0.115592 0.016288 -0.072250 -0.011546 0.004318 0.361852 0.113182 0.124142 0.133950 0.154311 0.265788 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 17.0724 17.0588 17.0682 8.2930 8.2967 8.4066 5.7152 6.0635 6.1156 5.9837 6.0723 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