Orca 4.2.1 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O N N N N 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 H H H H H 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/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 1227 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 903 ENuc 1670.1466830322 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 6.404e-06 Time for diagonalization 0.316 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.188 sec Total time needed 0.506 sec 8 8 8 7 7 7 7 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 1 1 1 1 1 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/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" 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM O N C H 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! ( 0.3s) GEPOL surface points 1550 GEPOL Volume 2019.5297 GEPOL Surface-area 1114.7808 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -989.20835994 1670.14668303 -2659.35504297 -4663.05481138 2003.69976840 -0.02508826 -1974.24232113 985.03396119 2.00423782 77.000051634444 77.000051634444 154.000103268888 -94.233638479283 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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81.5485 81.6587 81.7987 81.8697 82.0629 82.3135 82.6380 82.9554 82.9923 83.2639 83.4107 83.6123 83.8516 83.9102 84.1674 84.2703 84.4953 84.7465 84.9291 85.0101 85.1824 85.2330 85.4039 85.5214 85.7912 86.1448 86.2724 86.4016 86.5881 86.7352 86.8696 87.0389 87.2621 87.3558 87.5952 87.6565 87.7854 87.9355 88.1057 88.2370 88.3197 88.4148 88.5045 88.7426 88.8193 88.9527 89.0519 89.4697 89.6132 89.7397 89.8515 89.9185 90.1552 90.1939 90.3394 90.4823 90.5888 90.7989 90.8142 91.1047 91.2073 91.5398 91.7977 91.9489 92.1199 92.3529 92.5041 92.7471 92.7771 92.8835 93.2153 93.3600 93.5076 93.7611 93.8216 93.8428 93.9265 93.9816 94.0888 94.3804 94.5445 94.8208 94.9709 95.2652 95.4526 95.6729 95.9994 96.3849 96.4065 96.9345 97.1044 97.2238 97.4310 97.6898 97.8968 97.9537 98.2320 98.4416 98.4946 98.7144 98.9775 99.0676 99.2947 99.5441 99.5769 100.0548 100.1554 100.3441 100.3636 100.7498 100.9515 101.4078 101.7357 101.8002 102.0103 102.1623 102.2476 102.4106 102.6192 102.7348 103.1031 103.4038 103.4768 103.6110 103.7998 104.2766 104.4249 104.7876 104.9509 105.2074 105.2526 105.4558 105.7582 106.1477 106.4290 106.5034 106.6632 106.9247 107.0838 107.1623 107.4310 107.4586 107.5243 107.6302 107.8596 108.2013 108.4091 108.6246 108.7119 109.0589 109.2253 109.5220 109.6280 109.8496 110.0228 110.1378 110.4477 110.6490 110.7544 111.0669 111.1191 111.4161 111.5534 111.7522 112.0765 112.2281 112.3116 112.3762 112.8095 113.2022 113.3422 113.5902 113.8818 114.0769 114.1526 114.2471 114.3796 114.6924 114.7809 115.1409 115.1955 115.5893 115.6825 115.9621 116.1590 116.2450 116.4136 116.5220 116.9680 117.0445 117.2282 117.2985 117.7747 118.0546 118.4151 118.4802 118.5253 118.5870 118.8071 119.2976 119.4234 119.6490 119.8105 120.0289 120.3258 120.5282 120.6503 120.9277 121.1666 121.2402 121.4032 121.8614 122.2877 122.5633 122.7360 122.8702 123.1969 123.7712 124.0559 124.2666 124.6459 125.2641 125.3760 125.4506 125.8517 126.1551 126.1998 126.8558 127.0089 127.6048 127.7540 128.1606 128.5123 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