Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 39 40 41 42 Cl 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 H H H H H H H H H 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 5 5 5 5 5 5 5 5 5 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/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 1273 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 970 ENuc 1835.0338661455 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 7.456e-06 Time for diagonalization 0.579 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.264 sec Total time needed 0.847 sec 17 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 1 1 1 1 1 1 1 1 1 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/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" 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 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! ( 0.6s) GEPOL surface points 1608 GEPOL Volume 2374.2917 GEPOL Surface-area 1164.1516 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 1.0s -1322.73732317 1835.03386615 -3157.77118931 -5451.89593398 2294.12474466 -0.02666477 -2640.90642263 1318.16909946 2.00346558 82.000373297488 82.000373297488 164.000746594976 -106.458128575974 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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49.5182 49.7829 49.8880 50.1550 50.4137 50.4668 50.8531 50.9644 51.1552 51.2777 51.3890 51.6247 51.7803 52.0772 52.1838 52.4415 52.5312 52.8287 52.9342 53.1016 53.4711 53.7097 53.9079 54.4182 54.5710 54.9394 55.0632 55.4344 55.5370 55.6755 56.3772 56.6992 57.0149 57.1778 57.3924 57.5848 57.9164 58.1294 58.4646 58.8027 58.8887 58.9744 59.0845 59.1186 59.5062 59.6203 59.9551 60.0540 60.3118 60.4701 60.9247 61.0991 61.3547 61.5645 62.1117 62.3006 62.6781 62.7941 62.9855 63.0935 63.2802 63.6166 63.9875 64.3749 64.5039 64.6764 64.8106 65.1244 65.4549 65.6948 65.7602 66.0340 66.3556 66.6150 66.7513 66.9805 67.1811 67.2755 67.9471 68.3023 68.4772 68.9148 69.2730 69.5045 69.6722 69.8506 70.8356 71.2092 71.3028 71.8502 71.9664 72.4143 72.8554 73.1884 73.2673 73.6959 73.8470 74.0715 74.1773 74.3857 74.8997 75.1530 75.4426 75.8013 75.9958 76.3374 76.5452 76.8644 77.0157 77.2570 77.3599 77.4921 77.6046 77.8168 77.9601 78.4130 78.5265 78.6940 78.7229 78.9733 79.0822 79.4188 79.5722 79.6986 79.7637 79.9405 80.0540 80.3689 80.5907 80.6192 80.8435 81.0812 81.3451 81.4252 81.4750 81.6648 81.7778 81.9460 82.2535 82.3472 82.5510 82.6407 82.7434 82.8295 82.9927 83.1495 83.3611 83.5112 83.5965 83.6365 83.8245 84.2429 84.4207 84.4563 84.6858 84.7870 84.9237 85.1295 85.3216 85.4238 85.4897 85.6521 85.8502 85.9724 86.2523 86.3355 86.4548 86.8341 86.8969 87.0021 87.1493 87.4588 87.6453 87.7754 87.8353 88.2716 88.4612 88.7690 88.7818 88.9267 89.1859 89.2976 89.4650 89.6119 89.7395 89.8601 90.0570 90.3022 90.4664 90.5973 90.8157 90.9217 91.0167 91.1883 91.3657 91.4648 91.6539 91.7931 91.9507 92.0089 92.0899 92.3307 92.4182 92.6633 92.8756 93.0262 93.1134 93.2976 93.4949 93.5695 93.5766 93.7440 93.8782 94.0320 94.1996 94.4404 94.6178 94.7793 95.0088 95.1275 95.2987 95.3634 95.9321 95.9470 96.0611 96.4065 96.5292 96.5923 96.8067 97.0542 97.1964 97.2945 97.3635 97.6095 98.0349 98.1224 98.4035 98.6315 98.6643 98.8486 99.1091 99.1570 99.1986 99.5492 99.5655 99.8257 99.9429 100.1277 100.4472 100.4603 100.5463 100.8012 101.0454 101.2161 101.3450 101.5168 101.6311 101.9177 102.1869 102.3879 102.5927 102.7662 102.9416 103.2938 103.3505 103.5559 103.6950 103.8237 103.9512 104.0541 104.3956 104.6670 104.6979 104.8984 105.0660 105.2680 105.4214 105.6076 105.6770 105.7728 106.0405 106.3029 106.5445 106.6035 106.8315 107.1230 107.2762 107.3429 107.6476 107.8385 108.0015 108.2040 108.4462 108.4709 108.7801 109.0094 109.0269 109.2680 109.3094 109.5182 109.6201 109.7474 109.9440 110.0212 110.2637 110.7254 110.8928 111.1409 111.3757 111.5497 111.7781 111.9646 112.2196 112.3795 112.3857 112.6242 112.9061 113.2887 113.4190 113.6797 113.7754 113.8878 114.0727 114.2056 114.3776 114.5829 114.8341 114.9618 115.1594 115.3056 115.5233 115.8274 116.0695 116.2028 116.3573 116.4611 116.5979 116.7014 116.8984 117.0508 117.2823 117.5540 117.6191 117.6802 117.9264 118.0908 118.2787 118.3372 118.6140 118.7547 118.9579 119.0776 119.2156 119.4508 119.4724 119.6977 119.9655 120.0305 120.2102 120.3421 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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 Cl 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 H H H H H H H H H -0.107484 -0.415272 0.170343 -0.379627 -0.405723 0.431010 0.173509 -0.261077 -0.289272 -0.351625 -0.361305 -0.345062 -0.024507 0.012169 0.047106 -0.223613 -0.228896 0.080964 -0.155153 -0.136167 0.086299 0.119995 0.094230 0.147074 0.137639 0.099609 0.092921 0.098556 0.103327 0.101020 0.101819 0.101756 0.100495 0.094767 0.090754 0.094749 0.210724 0.170393 0.148129 0.137391 0.156714 0.139773 0.141549 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 Cl 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 H H H H H H H H H 17.1075 8.4153 6.8297 7.3796 7.4057 5.5690 5.8265 6.2611 6.2893 6.3516 6.3613 6.3451 6.0245 5.9878 5.9529 6.2236 6.2289 5.9190 6.1552 6.1362 5.9137 0.8800 0.9058 0.8529 0.8624 0.9004 0.9071 0.9014 0.8967 0.8990 0.8982 0.8982 0.8995 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6 10 6 11 7 12 7 21 7 22 8 23 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 31 11 32 11 33 12 13 12 34 12 35 13 15 13 16 14 37 15 18 15 38 16 19 16 39 17 40 18 20 18 41 19 20 19 42 -0.024132974 -1322.761456141749 -39.68917 37.16766 -2.52151 -5.48653 5.34759 -0.13895 2.56829 -1.58967 0.97862 2.70832 6.88400