Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 35 36 37 38 S F F F O O O O O N N N N N 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 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 395.2298095999998 AuxInfo=1/0/N:26,27,19,17,21,25,16,23,24,15,22,20,18,2,3,4,11,13,14,12,10,7,5,6,8,9,1/E:(1,2)(8,9)(14,15,16)(18,19)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,22.1,23.1,24.1/rA:39SFFFO1O1O1OONN2NN2N2C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1;;;;s1;;;;;s1s11;s15;s16;s2s3s4s16;s17;s7s10s12;s11s19;s12s13s14;s8s13;s9s14;s23s24;s8;s9;s10;s17;s19;s21;s12;s25;s26;s26;s26;s27;s27;s27;/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 1457 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1016 ENuc 2908.8527169758 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 2.477e-05 Time for diagonalization 0.312 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.194 sec Total time needed 0.509 sec 16 9 9 9 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 395.2298095999998 AuxInfo=1/0/N:26,27,19,17,21,25,16,23,24,15,22,20,18,2,3,4,11,13,14,12,10,7,5,6,8,9,1/E:(1,2)(8,9)(14,15,16)(18,19)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,22.1,23.1,24.1/rA:39SFFFO1O1O1OONN2NN2N2C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1;;;;s1;;;;;s1s11;s15;s16;s2s3s4s16;s17;s7s10s12;s11s19;s12s13s14;s8s13;s9s14;s23s24;s8;s9;s10;s17;s19;s21;s12;s25;s26;s26;s26;s27;s27;s27;/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" 395.2298095999998 AuxInfo=1/0/N:26,27,19,17,21,25,16,23,24,15,22,20,18,2,3,4,11,13,14,12,10,7,5,6,8,9,1/E:(1,2)(8,9)(14,15,16)(18,19)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,22.1,23.1,24.1/rA:39SFFFO1O1O1OONN2NN2N2C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1;;;;s1;;;;;s1s11;s15;s16;s2s3s4s16;s17;s7s10s12;s11s19;s12s13s14;s8s13;s9s14;s23s24;s8;s9;s10;s17;s19;s21;s12;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S F O N C H 2.4900 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 1594 GEPOL Volume 2464.8615 GEPOL Surface-area 1227.9167 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1850.43807524 2908.85271698 -4759.29079222 -8328.98296650 3569.69217428 -0.04294422 -3694.60505917 1844.16698393 2.00340050 104.000078210969 104.000078210969 208.000156421939 -147.912493466244 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 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178.3160 178.7857 180.0731 181.1349 181.3781 183.8243 184.6245 184.8292 184.9927 185.6621 186.0603 186.6451 186.7688 187.2998 187.3089 188.1211 188.4817 188.5052 188.5332 188.6629 188.7948 188.8973 188.9244 189.0684 189.2256 189.3525 189.9610 190.8478 190.9671 191.4290 191.8126 192.2757 192.6732 192.8549 193.1020 194.7041 195.0827 195.5512 195.8206 196.2558 196.6462 200.7091 201.0484 201.2293 202.9405 203.1037 204.0833 204.5140 205.6952 206.9819 207.0216 209.5799 209.8308 212.3760 217.0803 227.8672 228.4211 229.1522 232.7617 233.3158 235.5269 239.0257 241.0229 241.4030 244.1355 245.8166 247.0277 247.5992 250.5611 251.2956 258.7380 266.2043 275.4446 617.3670 623.2223 626.1782 630.1186 632.6864 633.8425 635.2912 638.4930 641.3168 643.8855 645.4177 645.7701 646.9330 647.6126 888.1899 892.3602 892.8962 895.1769 906.2547 1193.6954 1197.8511 1198.9904 1207.8157 1209.5504 1558.9914 1560.8041 1564.1258 -0.0000000 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 S F F F O O O O O N N N N N 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 0.859308 -0.172666 -0.163627 -0.165382 -0.488317 -0.464397 -0.428870 -0.291472 -0.288910 -0.209176 -0.307941 -0.140151 -0.422471 -0.423508 0.135684 -0.110291 -0.066203 0.538672 -0.135817 0.332755 0.046065 0.366259 0.416184 0.422721 -0.324799 -0.114448 -0.123777 0.196009 0.154471 0.169470 0.151359 0.188547 0.144784 0.112610 0.113731 0.130978 0.117742 0.137735 0.107137 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 S F F F O O O O O N N N N N 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 15.1407 9.1727 9.1636 9.1654 8.4883 8.4644 8.4289 8.2915 8.2889 7.2092 7.3079 7.1402 7.4225 7.4235 5.8643 6.1103 6.0662 5.4613 6.1358 5.6672 5.9539 5.6337 5.5838 5.5773 6.3248 6.1144 6.1238 0.8040 0.8455 0.8305 0.8486 0.8115 0.8552 0.8874 0.8863 0.8690 0.8823 0.8623 0.8929 16.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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