Orca 4.2.1 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C O O C H H C H H C H H H C C C C C C H H H H H 1 2 2 1 3 3 1 3 3 1 3 3 3 1 1 1 1 1 1 3 3 3 3 3 152.1058 AuxInfo=1/0/N:10,7,19,17,18,15,16,4,14,1,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24C3O1OCHHCHHCHHHC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s4;s4;s3;s7;s7;s7;s10;s10;s10;s4;s14;s14;s15;s16;s17s18;s15;s16;s17;s18;s19;/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 720 RIJ-COSX (HFX calculated with COS-X)) on IntName E029 HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 540 ENuc 655.2296957738 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 8.768e-06 Time for diagonalization 0.070 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.049 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" 152.1058 AuxInfo=1/0/N:10,7,19,17,18,15,16,4,14,1,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24C3O1OCHHCHHCHHHC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s4;s4;s3;s7;s7;s7;s10;s10;s10;s4;s14;s14;s15;s16;s17s18;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 7.4257 Refrac 1.3300 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM C O H 1.8500 2.2940 1.2000 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 799 GEPOL Volume 1423.1047 GEPOL Surface-area 773.1519 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -538.76801771 655.22969577 -1193.99771348 -2029.98958714 835.99187366 -0.01221871 -1075.76914229 537.00112458 2.00329030 44.000010290633 44.000010290633 88.000020581267 -50.771448796215 -2.785895939819 -53.222826930774 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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13 14 15 16 17 18 19 20 21 22 23 C O O C H H C H H C H H H C C C C C C H H H H H -0.428886 0.092704 0.286768 -0.011261 0.048244 0.056068 -0.095582 0.018562 0.018478 -0.009123 0.017424 0.023940 0.017297 -0.080376 -0.003970 -0.011362 -0.026037 -0.027176 -0.029706 0.031533 0.029853 0.028073 0.027758 0.026777 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C O O C H H C H H C H H H C C C C C C H H H H H 5.6492 8.3736 8.2603 6.1766 0.8791 0.8500 6.0250 0.8837 0.8827 6.3093 0.8922 0.8905 0.8926 5.9624 6.1570 6.1747 6.1585 6.1549 6.1606 0.8657 0.8566 0.8479 0.8496 0.8473 6.0000 8.0000 8.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3508 -0.3736 -0.2603 -0.1766 0.1209 0.1500 -0.0250 0.1163 0.1173 -0.3093 0.1078 0.1095 0.1074 0.0376 -0.1570 -0.1747 -0.1585 -0.1549 -0.1606 0.1343 0.1434 0.1521 0.1504 0.1527 4.2143 2.1309 2.0950 3.7541 1.0153 0.9870 3.8041 0.9802 0.9804 3.9045 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