Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H 1 1 1 1 2 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:.5658,.7865,1.3701;1.5795,-1.8295,.741;3.7874,.3535,1.5312;3.7173,-.3585,-1.2815;.6947,-.0551,-1.4851;-1.3573,-2.1859,-.8809;-1.1146,2.3438,-1.2078;-.9349,.0584,-1.0869;-3.1377,-.555,-.5576;-3.0666,.97,-.7183;-3.6013,-1.0153,.835;-3.5526,1.7653,.5072;-1.7503,-1.0542,-.8556;-1.6259,1.2741,-1.0314;-4.7872,-.2041,1.2616;-4.7665,1.1152,1.0989;1.4677,-.1551,.1842;2.8633,.463,.0374;-3.8117,-.9849,-1.3019;-3.6568,1.2792,-1.5846;-2.7865,-.8844,1.5565;-3.8287,-2.0799,.8125;-3.7487,2.797,.22;-2.7597,1.7982,1.2628;-5.6403,-.7059,1.7017;-5.6018,1.7346,1.402;2.7663,1.5143,-.232; 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 functions 991 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 739 ENuc 2175.9641945041 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 1.609e-05 Time for diagonalization 0.206 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.106 sec Total time needed 0.315 sec 17 17 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:.5658,.7865,1.3701;1.5795,-1.8295,.741;3.7874,.3535,1.5312;3.7173,-.3585,-1.2815;.6947,-.0551,-1.4851;-1.3573,-2.1859,-.8809;-1.1146,2.3438,-1.2078;-.9349,.0584,-1.0869;-3.1377,-.555,-.5576;-3.0666,.97,-.7183;-3.6013,-1.0153,.835;-3.5526,1.7653,.5072;-1.7503,-1.0542,-.8556;-1.6259,1.2741,-1.0314;-4.7872,-.2041,1.2616;-4.7665,1.1152,1.0989;1.4677,-.1551,.1842;2.8633,.463,.0374;-3.8117,-.9849,-1.3019;-3.6568,1.2792,-1.5846;-2.7865,-.8844,1.5565;-3.8287,-2.0799,.8125;-3.7487,2.797,.22;-2.7597,1.7982,1.2628;-5.6403,-.7059,1.7017;-5.6018,1.7346,1.402;2.7663,1.5143,-.232; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:.5658,.7865,1.3701;1.5795,-1.8295,.741;3.7874,.3535,1.5312;3.7173,-.3585,-1.2815;.6947,-.0551,-1.4851;-1.3573,-2.1859,-.8809;-1.1146,2.3438,-1.2078;-.9349,.0584,-1.0869;-3.1377,-.555,-.5576;-3.0666,.97,-.7183;-3.6013,-1.0153,.835;-3.5526,1.7653,.5072;-1.7503,-1.0542,-.8556;-1.6259,1.2741,-1.0314;-4.7872,-.2041,1.2616;-4.7665,1.1152,1.0989;1.4677,-.1551,.1842;2.8633,.463,.0374;-3.8117,-.9849,-1.3019;-3.6568,1.2792,-1.5846;-2.7865,-.8844,1.5565;-3.8287,-2.0799,.8125;-3.7487,2.797,.22;-2.7597,1.7982,1.2628;-5.6403,-.7059,1.7017;-5.6018,1.7346,1.402;2.7663,1.5143,-.232; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 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! ( 0.0s) GEPOL surface points 1451 GEPOL Volume 2352.3547 GEPOL Surface-area 1132.7572 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2830.80185522 2175.96419450 -5006.76604972 -8230.91958861 3224.15353889 -0.02545994 -5655.87738966 2825.07553444 2.00202696 87.999975134590 87.999975134590 175.999950269180 -159.719608053884 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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83.9217 83.9642 84.5787 84.7215 85.2069 85.6278 86.0352 86.2627 86.5100 86.5773 87.0775 87.3167 87.4610 87.6614 87.8184 88.2095 88.3610 89.0634 89.2374 89.2750 89.4288 89.5846 89.7634 90.4615 90.5604 90.9149 91.0738 91.2162 91.3874 92.3231 92.4565 92.5782 92.7932 93.0059 93.0998 93.2286 93.2708 93.4670 93.6385 93.7861 94.0295 94.2069 94.5232 95.1401 95.3727 95.5358 96.0333 96.2183 96.4954 96.6569 96.9546 97.1623 97.7184 97.9156 98.2289 98.6288 98.7622 98.9484 99.1032 99.5217 100.0415 100.3796 100.4729 100.7421 101.3468 101.3994 101.9410 102.0336 102.1562 102.5552 103.0072 103.2269 103.6381 104.1064 104.2587 104.5517 104.8372 105.3903 106.0298 106.2921 106.4789 106.6631 107.0836 107.4228 107.5109 108.4161 108.7030 108.8381 109.2282 109.4347 109.7155 110.0000 110.1547 110.5498 110.6775 110.9773 111.1271 111.3822 111.6988 112.4051 112.6036 112.7470 113.1615 113.4308 113.9931 114.1948 114.4203 114.5831 114.8554 115.3149 115.9207 116.0533 116.1367 116.4034 116.5764 116.8136 117.6872 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