Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl N N N N C C C 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 1 2 2 2 2 3 3 3 3 3 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 4 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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 1365 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 993 ENuc 2122.2326058556 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 5.861e-06 Time for diagonalization 0.798 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.634 sec Total time needed 1.437 sec 17 7 7 7 7 6 6 6 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 1 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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" 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl N C H 2.3800 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! ( 0.5s) GEPOL surface points 1442 GEPOL Volume 2582.8477 GEPOL Surface-area 1200.2048 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.9s -1413.53957996 2122.23260586 -3535.77218582 -6144.35432608 2608.58214027 -0.03051298 -2822.28045916 1408.74087920 2.00340638 87.999723503486 87.999723503486 175.999447006971 -115.431073595074 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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40.7512 41.0499 41.1872 41.4200 41.4777 41.5870 41.7629 42.0994 42.3284 42.4876 42.5485 42.7757 43.0209 43.0800 43.1442 43.2611 43.4939 43.6329 43.8274 43.9448 44.0686 44.2574 44.3143 44.4548 44.6441 44.8843 45.0500 45.1448 45.1773 45.4159 45.5203 45.6362 45.8197 46.0658 46.1368 46.4502 46.5788 46.6815 46.9270 47.0618 47.1349 47.3500 47.4699 47.6872 47.9016 47.9767 48.4699 48.5515 48.6264 49.0103 49.0749 49.1893 49.5862 49.6813 49.7138 49.9510 50.1415 50.4295 50.4570 50.7199 50.8383 50.9285 51.0475 51.4008 51.5825 51.7219 51.8570 51.9610 52.1993 52.3780 52.5456 52.7678 52.9990 53.1422 53.2612 53.3580 53.4609 53.8075 53.9850 54.3629 54.4236 54.6481 54.8070 55.2396 55.3990 55.8738 56.0430 56.2541 56.4938 56.7928 57.2968 57.3927 57.4112 57.6161 57.8524 58.1609 58.3483 58.4990 58.8096 58.8889 59.2350 59.4076 59.4707 59.6542 59.9112 60.0132 60.1711 60.3677 60.6435 61.2580 61.4314 61.5760 61.7276 62.2768 62.5851 62.8805 63.1412 63.1937 63.6771 63.9100 64.3267 64.3923 64.5076 64.6950 65.1715 65.3752 65.4324 65.6948 66.0669 66.1315 66.3438 66.8704 67.0023 67.1190 67.3093 67.5476 67.6217 67.9454 68.3079 68.4567 68.5500 68.6793 68.9159 69.1331 69.4007 69.8520 70.2120 70.7384 70.8081 71.4619 71.5466 71.9863 72.0715 72.5128 73.2178 73.3361 73.4092 73.9757 74.0711 74.4018 74.6628 74.9694 75.1104 75.2611 75.6403 75.9202 76.0540 76.2116 76.5290 76.7181 76.8500 77.2691 77.4572 77.5186 77.6166 77.7222 77.8219 77.9977 78.2488 78.3116 78.4898 78.8279 78.9175 79.0736 79.2248 79.5726 79.7266 79.7733 79.8899 79.9408 80.1771 80.5586 80.7032 80.7229 81.3551 81.4040 81.4680 81.5755 81.7531 81.8052 82.0636 82.2780 82.4382 82.5488 82.7300 82.7948 82.9368 83.1623 83.3434 83.4036 83.5166 83.6074 83.7781 84.1013 84.2099 84.5092 84.6786 84.7399 84.9556 84.9960 85.3551 85.4682 85.6141 85.6569 85.8379 85.9889 86.1413 86.2157 86.3843 86.5649 86.6425 86.8437 86.9043 87.1812 87.2557 87.3960 87.6516 87.7150 87.8905 87.9686 88.1551 88.3329 88.4736 88.6410 88.7805 89.0311 89.2416 89.2531 89.3124 89.6272 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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 Cl N N N N C C C 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 17.1062 6.8636 7.3672 7.3956 7.0533 5.2372 6.2221 6.1541 6.1385 6.1111 6.0022 6.4375 6.2781 6.2039 6.1507 6.1804 6.1346 6.1245 5.9460 6.1690 6.1670 6.1612 5.9222 5.8799 0.8801 0.8942 0.8498 0.8533 0.8895 0.8903 0.8488 0.8679 0.8589 0.8640 0.8393 0.8400 0.8243 0.8389 0.8592 0.8581 0.8373 17.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1062 0.1364 -0.3672 -0.3956 -0.0533 0.7628 -0.2221 -0.1541 -0.1385 -0.1111 -0.0022 -0.4375 -0.2781 -0.2039 -0.1507 -0.1804 -0.1346 -0.1245 0.0540 -0.1690 -0.1670 -0.1612 0.0778 0.1201 0.1199 0.1058 0.1502 0.1467 0.1105 0.1097 0.1512 0.1321 0.1411 0.1360 0.1607 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