Orca 4.2.1 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 5s2p1d 11s6p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C O O C H H H C C C C C C H H H H C F F F 1 2 2 1 3 3 3 1 1 1 1 1 1 3 3 3 3 1 4 4 4 197.09030959999996 AuxInfo=1/0/N:4,12,10,13,9,8,11,1,18,19,20,21,2,3/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:21C3O1OCHHHC3C3C3C3C3C3HHHHCFFF/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s9;s10;s12;s13;s11;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97M-V Correlation WB97M-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.150000 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 0.850000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 NL short-range parameter 6.000000 NL long-range parameter 0.010000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 763 RIJ-COSX (HFX calculated with COS-X)) on IntName E040 HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 532 ENuc 894.4285524850 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 7.888e-06 Time for diagonalization 0.065 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.054 sec Total time needed 0.120 sec 0 1 RKS wB97M-V def2-TZVPP def2-TZVPP/C def2/J RIJCOSX TightSCF GRID6 CPCM NBO pal nprocs 16 cpcm SMD true SMDsolvent "THF" 197.09030959999996 AuxInfo=1/0/N:4,12,10,13,9,8,11,1,18,19,20,21,2,3/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:21C3O1OCHHHC3C3C3C3C3C3HHHHCFFF/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s9;s10;s12;s13;s11;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;; Epsilon 7.4257 Refrac 1.3300 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM C O H F 1.8500 2.2940 1.2000 1.7300 Solvent: THF Soln 1.4050 Soln25 1.4044 Sola 0.0000 Solb 0.4800 Solg 39.4400 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 667 GEPOL Volume 1485.7421 GEPOL Surface-area 795.4113 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -797.28368728 894.42855248 -1691.71223977 -2870.17789195 1178.46565218 -0.01003111 -1592.35780367 795.07411639 2.00277908 51.999997912896 51.999997912896 103.999995825792 -68.400532778713 -3.562848430073 -71.561381269660 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 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189.4084 189.6005 189.7357 189.7969 189.9491 190.1487 190.3119 191.5887 192.8943 193.0002 193.1597 193.8579 195.0094 195.7348 196.0558 197.2137 198.5657 203.2349 203.3340 204.7377 205.6273 206.6329 206.7720 209.4054 210.3204 228.7171 229.5946 229.7080 233.5881 234.2251 236.6303 239.5326 241.6459 242.4036 245.4013 246.8486 248.1807 248.5922 250.6367 252.5319 623.5760 629.6765 636.6877 638.5910 638.9385 641.1162 645.9899 650.0733 661.2622 1207.4535 1216.2241 1568.1162 1571.5057 1575.0957 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C O O C H H H C C C C C C H H H H C F F F 0.395331 -0.379449 -0.263223 -0.195702 0.136786 0.137182 0.138163 0.003354 -0.129513 -0.145859 -0.037692 -0.147859 -0.102369 0.151563 0.157072 0.159930 0.157987 0.501048 -0.179547 -0.179450 -0.177755 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C O O C H H H C C C C C C H H H H C F F F -0.425920 0.094410 0.290945 -0.037100 0.012887 0.012988 0.014939 -0.082342 0.052713 0.031665 -0.096738 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