Orca 4.2.1 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 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 24 25 26 27 28 29 30 31 32 33 34 F F O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 1 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1221 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 156 Dim 864 ENuc 1820.2914426559 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 6.973e-06 Time for diagonalization 0.475 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.259 sec Total time needed 0.737 sec 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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" 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM F O N C H 1.7300 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! ( 0.4s) GEPOL surface points 1267 GEPOL Volume 2053.8470 GEPOL Surface-area 1018.8702 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.7s -1056.80008886 1820.29144266 -2877.09153151 -5059.45387224 2182.36234073 -0.02718996 -2109.42193115 1052.62184230 2.00396937 77.999967659364 77.999967659364 155.999935318729 -98.596974180131 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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92.9928 93.2522 93.3421 93.5481 93.6935 93.8214 93.9355 94.2107 94.2636 94.4346 94.6437 94.9360 95.1945 95.2396 95.5583 95.6661 95.7177 96.0311 96.2061 96.4507 96.4983 96.9040 97.1692 97.5119 97.5506 97.9857 98.0502 98.2229 98.6547 98.7484 98.8116 98.9752 99.2006 99.3539 99.4088 99.6343 99.7077 100.0171 100.1795 100.3953 100.5843 101.2066 101.2473 101.4147 101.6822 101.8814 102.0888 102.4567 102.5705 102.8015 102.9837 103.2161 103.5127 103.7892 103.8393 103.9633 104.3110 104.4848 104.5488 104.8684 105.1251 105.2897 105.4539 105.6422 105.7273 105.9317 106.2447 106.3514 106.3894 106.6674 106.6946 106.9935 107.0660 107.2966 107.6027 107.7066 107.7358 107.8840 108.0229 108.1842 108.4203 108.7516 109.0334 109.2150 109.2653 109.6455 110.1233 110.4084 110.5551 110.8224 111.1675 111.3598 111.5200 111.7660 112.1730 112.2426 112.3813 112.8860 112.9433 113.3256 113.6311 113.9056 114.0827 114.3781 114.6073 114.6697 114.9275 115.1127 115.3300 115.6294 115.8464 116.0521 116.2023 116.4796 116.8914 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