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 27 28 29 30 31 Cl Cl Cl S O N 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 1 1 1 2 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32nClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:-2.4853,.7524,-1.4368;-3.4153,-1.867,-.0466;-2.1502,-1.0837,2.4101;.2883,1.8735,-.0501;.7751,-.4075,1.1455;2.4065,.2503,-.2873;2.8994,1.193,-1.2972;3.2706,-.901,.0364;3.0669,.5187,-2.6528;4.1664,1.9009,-.838;2.6553,-2.2411,-.3477;3.7755,-.8726,1.4735;1.231,.3814,.3422;-1.2369,1.4957,.8502;-2.0515,.4307,.2003;-2.4782,-.693,.7751;2.1401,1.9634,-1.4319;4.1472,-.7729,-.5983;3.8543,-.2365,-2.6504;2.1382,.0465,-2.9744;3.337,1.2646,-3.4011;5.0106,1.2182,-.729;4.0109,2.411,.1131;4.4517,2.6523,-1.5752;1.8443,-2.5393,.3134;2.2752,-2.2218,-1.3698;3.4228,-3.0152,-.2987;2.9907,-1.0678,2.2018;4.2308,.0899,1.7109;4.5428,-1.6378,1.6016;-1.7954,2.4346,.8428;-1.0135,1.2621,1.8873; 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 968 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 764 ENuc 1724.6712762125 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 8.907e-05 Time for diagonalization 0.219 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.113 sec Total time needed 0.336 sec 17 17 17 16 8 7 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 1 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32nClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:-2.4853,.7524,-1.4368;-3.4153,-1.867,-.0466;-2.1502,-1.0837,2.4101;.2883,1.8735,-.0501;.7751,-.4075,1.1455;2.4065,.2503,-.2873;2.8994,1.193,-1.2972;3.2706,-.901,.0364;3.0669,.5187,-2.6528;4.1664,1.9009,-.838;2.6553,-2.2411,-.3477;3.7755,-.8726,1.4735;1.231,.3814,.3422;-1.2369,1.4957,.8502;-2.0515,.4307,.2003;-2.4782,-.693,.7751;2.1401,1.9634,-1.4319;4.1472,-.7729,-.5983;3.8543,-.2365,-2.6504;2.1382,.0465,-2.9744;3.337,1.2646,-3.4011;5.0106,1.2182,-.729;4.0109,2.411,.1131;4.4517,2.6523,-1.5752;1.8443,-2.5393,.3134;2.2752,-2.2218,-1.3698;3.4228,-3.0152,-.2987;2.9907,-1.0678,2.2018;4.2308,.0899,1.7109;4.5428,-1.6378,1.6016;-1.7954,2.4346,.8428;-1.0135,1.2621,1.8873; 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" 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32nClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:-2.4853,.7524,-1.4368;-3.4153,-1.867,-.0466;-2.1502,-1.0837,2.4101;.2883,1.8735,-.0501;.7751,-.4075,1.1455;2.4065,.2503,-.2873;2.8994,1.193,-1.2972;3.2706,-.901,.0364;3.0669,.5187,-2.6528;4.1664,1.9009,-.838;2.6553,-2.2411,-.3477;3.7755,-.8726,1.4735;1.231,.3814,.3422;-1.2369,1.4957,.8502;-2.0515,.4307,.2003;-2.4782,-.693,.7751;2.1401,1.9634,-1.4319;4.1472,-.7729,-.5983;3.8543,-.2365,-2.6504;2.1382,.0465,-2.9744;3.337,1.2646,-3.4011;5.0106,1.2182,-.729;4.0109,2.411,.1131;4.4517,2.6523,-1.5752;1.8443,-2.5393,.3134;2.2752,-2.2218,-1.3698;3.4228,-3.0152,-.2987;2.9907,-1.0678,2.2018;4.2308,.0899,1.7109;4.5428,-1.6378,1.6016;-1.7954,2.4346,.8428;-1.0135,1.2621,1.8873; 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 1818 GEPOL Volume 2298.8983 GEPOL Surface-area 1194.9046 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -2299.58067596 1724.67127621 -4024.25195217 -6597.15492756 2572.90297538 -0.01555475 -4594.13501001 2294.55433405 2.00219055 78.999922879489 78.999922879489 157.999845758978 -134.006689332192 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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76.1125 76.6352 77.1184 77.7397 78.0969 78.4140 78.4436 78.6189 78.7722 79.1854 79.2268 79.7270 79.7533 79.9794 80.0462 80.2557 80.5385 80.7250 80.9890 81.3324 82.0053 82.3506 82.4733 82.8464 83.0865 83.1630 83.4606 83.6657 83.7332 84.1959 84.5867 84.6788 85.0275 85.1294 85.1804 85.7056 85.7216 86.1392 86.2279 86.3202 86.5855 86.8256 87.1835 87.3639 87.6067 87.6921 87.9248 88.1903 88.2985 88.4488 88.8207 88.8809 89.0935 89.5344 89.8306 89.9768 90.3723 90.4165 90.7268 90.8329 91.0346 91.1265 91.4153 91.8201 91.9290 92.1558 92.4198 92.7657 93.1628 93.3061 93.6931 93.7530 93.9469 94.1310 94.3321 94.5806 94.8993 95.1929 95.3247 95.7514 96.0470 96.0983 96.2236 96.3165 96.5335 96.8253 96.9258 97.1061 97.6547 97.7479 97.9632 98.1550 98.8941 98.9894 99.1298 99.1816 99.5696 99.6215 99.8482 100.1384 100.4232 100.5398 100.7936 101.1106 101.5737 101.8918 102.0669 102.4485 102.6966 103.0680 103.2451 103.3344 103.4562 103.5938 104.3254 104.4004 104.6783 104.8940 105.1123 105.3316 105.6803 106.1242 106.5602 106.6670 107.1601 107.5243 107.6314 107.9353 108.1508 108.8083 109.1573 109.7388 109.8791 110.1438 110.5604 110.8118 111.0239 111.1875 111.2729 111.5715 111.6787 111.9595 112.2949 112.4963 112.6228 113.1399 113.3591 113.4616 113.8348 114.0321 114.3777 114.4807 114.5913 114.7533 115.1131 115.2791 115.6244 115.7557 115.9787 116.2062 116.3733 116.6439 116.7533 117.0461 117.2341 117.3476 117.5197 117.8033 118.6270 118.9613 119.3671 119.4866 119.6865 119.9768 119.9866 120.5810 120.7496 121.0025 121.1461 121.7207 122.2253 122.4365 122.5378 122.9792 123.2833 123.8870 124.0768 124.2819 124.6211 125.0021 125.6300 126.6061 126.8260 127.0688 128.2153 128.5185 129.3667 129.5754 129.8535 130.1578 130.6002 130.7235 131.5264 131.6156 132.0773 132.1224 132.4991 132.6386 132.6658 133.4344 133.5816 133.6750 134.1405 134.7447 135.0219 135.2391 136.4407 136.7653 136.9434 137.3820 138.0902 138.3384 138.5632 138.8207 140.5498 140.9522 141.7156 142.2705 142.3150 142.8486 143.3581 144.4225 145.0342 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Cl S O N 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 -0.065204 -0.034487 -0.028597 -0.123472 -0.496792 -0.087731 0.030524 0.067526 -0.267690 -0.267173 -0.285705 -0.288095 0.318243 -0.065986 -0.027582 0.032857 0.077759 0.082415 0.091146 0.096397 0.101750 0.090366 0.095961 0.101825 0.094440 0.096235 0.100914 0.095310 0.096779 0.099872 0.151591 0.116607 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 Cl Cl Cl S O N 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 17.0652 17.0345 17.0286 16.1235 8.4968 7.0877 5.9695 5.9325 6.2677 6.2672 6.2857 6.2881 5.6818 6.0660 6.0276 5.9671 0.9222 0.9176 0.9089 0.9036 0.8983 0.9096 0.9040 0.8982 0.9056 0.9038 0.8991 0.9047 0.9032 0.9001 0.8484 0.8834 17.0000 17.0000 17.0000 16.0000 8.0000 7.0000 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 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