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 1703.5973689034 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 6.471e-06 Time for diagonalization 0.334 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.168 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! ( 0.2s) GEPOL surface points 1503 GEPOL Volume 2027.2472 GEPOL Surface-area 1096.0164 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.4s -989.20750903 1703.59736890 -2692.80487794 -4729.96898884 2037.16411091 -0.02472084 -1974.24052559 985.03301656 2.00423792 77.000041725939 77.000041725939 154.000083451877 -94.233591484325 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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81.5719 81.7113 81.8787 82.0524 82.1410 82.4707 82.9002 82.9495 83.2746 83.4938 83.5952 83.7413 83.9016 84.1186 84.2089 84.4134 84.4860 84.9250 84.9975 85.1189 85.2464 85.3575 85.6613 85.7215 85.8905 86.1988 86.2962 86.5062 86.6472 86.7142 86.8917 87.0004 87.2403 87.3373 87.5056 87.6766 87.7747 87.9555 88.1649 88.3370 88.3729 88.4490 88.5791 88.7047 88.9400 89.1496 89.2757 89.4390 89.6414 89.8841 89.9062 89.9948 90.1056 90.3905 90.5300 90.6033 90.7596 90.9267 91.0386 91.1531 91.4200 91.7126 91.9598 92.2228 92.3048 92.4501 92.5893 92.7818 92.8566 93.0785 93.2252 93.4532 93.6695 93.7225 93.8473 93.9149 94.0023 94.1269 94.2585 94.4349 94.6439 94.7234 95.0121 95.2204 95.6056 95.6657 95.9196 96.3536 96.4254 96.6258 97.0175 97.3084 97.4932 97.6816 97.8222 98.0336 98.2729 98.3814 98.5311 98.6816 98.7932 98.9602 99.4477 99.5202 99.6972 99.9607 100.2523 100.4733 100.6379 101.0736 101.1525 101.3621 101.7149 101.8270 101.9187 102.1597 102.3073 102.4756 102.7373 102.9074 103.0019 103.1965 103.4962 103.8320 104.0658 104.3875 104.5056 104.8612 105.1489 105.2935 105.4360 105.7515 105.9511 106.0091 106.2549 106.5713 106.6135 106.7671 106.8864 107.0206 107.2758 107.4601 107.5864 107.6108 107.7941 108.0467 108.1937 108.3716 108.7357 108.9301 109.0966 109.4384 109.6698 110.0993 110.2767 110.4292 110.7281 110.9104 111.1592 111.2807 111.4069 111.4862 111.5686 111.9337 112.1139 112.3425 112.3533 112.5976 112.9326 113.4176 113.6723 113.9818 114.0186 114.1699 114.2253 114.4167 114.6029 114.6592 114.8526 115.1873 115.3266 115.3946 115.8206 115.8945 116.2634 116.4335 116.4918 116.6616 116.8205 116.9366 117.0543 117.2685 117.4829 118.1673 118.2263 118.6612 118.8791 119.1414 119.4089 119.4817 119.6323 119.7027 119.8814 120.1483 120.3724 120.7209 120.9447 121.0153 121.1818 121.2925 121.7048 122.0015 122.1409 122.4726 122.8706 123.1142 123.2773 123.6611 124.0550 124.5463 124.8287 125.2608 125.5419 125.6641 125.8631 126.0246 126.3069 126.6912 127.3296 127.5994 127.8680 128.3689 128.6021 128.7846 129.0664 129.1538 129.9139 130.2704 130.2850 130.5815 130.7457 130.8895 131.0425 131.3985 131.6257 131.7638 132.0283 132.3646 132.6500 132.7648 133.3935 133.4959 133.6000 133.9180 134.2203 134.5483 134.7843 135.0404 135.2454 135.8251 136.3379 136.4781 136.5968 136.6774 136.9740 137.3356 137.7494 137.8724 137.9855 138.1919 138.4737 138.6358 139.0157 139.4480 139.7430 140.2375 140.7180 140.7824 140.9212 141.0937 141.2459 141.6192 141.8128 142.0810 142.3202 142.7305 142.8665 143.2107 143.7063 143.9153 144.0868 144.3205 144.5018 144.5363 145.4516 145.6291 145.8446 146.2129 146.2791 146.4727 146.5868 146.9890 147.3526 147.6832 147.7828 147.9112 148.5640 148.8609 148.9306 149.1539 149.2791 149.3900 149.6237 149.8400 149.9988 150.4695 150.9215 151.1378 151.5300 151.5925 151.9426 152.4864 152.7128 152.8926 153.1058 153.3931 153.6427 153.8582 153.9737 154.2030 154.4392 154.7353 154.9330 155.1970 155.3918 155.5058 155.6747 156.4533 156.5719 157.1918 157.3790 157.7846 157.9485 158.5477 158.7855 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