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:-.9344,-1.2114,1.3111;-2.4452,1.238,1.2248;-3.9184,-1.4147,.0741;-3.1417,.5845,-1.8764;-.287,.8492,-.7648;1.3236,-1.6008,-1.4071;1.4324,1.8995,1.4832;1.1252,.2568,-.0822;3.0327,-1.0775,.2528;3.0831,.1224,1.2121;4.2343,-1.1619,-.7017;4.3106,1.0269,1.0047;1.7606,-.9007,-.5374;1.818,.9,.9449;4.5325,.1907,-1.2745;4.5655,1.2399,-.4568;-1.5991,.0241,.2551;-2.5592,-.6409,-.7364;2.9391,-2.0159,.8047;3.0488,-.2035,2.254;4.041,-1.9021,-1.4776;5.093,-1.5322,-.1328;5.1708,.5358,1.4701;4.1733,1.9673,1.5378;4.7093,.2941,-2.3383;4.7714,2.2384,-.8235;-2.016,-1.3965,-1.3025; 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 2171.7477191383 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 1.568e-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 0.105 sec Total time needed 0.314 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:-.9344,-1.2114,1.3111;-2.4452,1.238,1.2248;-3.9184,-1.4147,.0741;-3.1417,.5845,-1.8764;-.287,.8492,-.7648;1.3236,-1.6008,-1.4071;1.4324,1.8995,1.4832;1.1252,.2568,-.0822;3.0327,-1.0775,.2528;3.0831,.1224,1.2121;4.2343,-1.1619,-.7017;4.3106,1.0269,1.0047;1.7606,-.9007,-.5374;1.818,.9,.9449;4.5325,.1907,-1.2745;4.5655,1.2399,-.4568;-1.5991,.0241,.2551;-2.5592,-.6409,-.7364;2.9391,-2.0159,.8047;3.0488,-.2035,2.254;4.041,-1.9021,-1.4776;5.093,-1.5322,-.1328;5.1708,.5358,1.4701;4.1733,1.9673,1.5378;4.7093,.2941,-2.3383;4.7714,2.2384,-.8235;-2.016,-1.3965,-1.3025; 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:-.9344,-1.2114,1.3111;-2.4452,1.238,1.2248;-3.9184,-1.4147,.0741;-3.1417,.5845,-1.8764;-.287,.8492,-.7648;1.3236,-1.6008,-1.4071;1.4324,1.8995,1.4832;1.1252,.2568,-.0822;3.0327,-1.0775,.2528;3.0831,.1224,1.2121;4.2343,-1.1619,-.7017;4.3106,1.0269,1.0047;1.7606,-.9007,-.5374;1.818,.9,.9449;4.5325,.1907,-1.2745;4.5655,1.2399,-.4568;-1.5991,.0241,.2551;-2.5592,-.6409,-.7364;2.9391,-2.0159,.8047;3.0488,-.2035,2.254;4.041,-1.9021,-1.4776;5.093,-1.5322,-.1328;5.1708,.5358,1.4701;4.1733,1.9673,1.5378;4.7093,.2941,-2.3383;4.7714,2.2384,-.8235;-2.016,-1.3965,-1.3025; 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 1437 GEPOL Volume 2369.1746 GEPOL Surface-area 1146.6712 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2830.80207307 2171.74771914 -5002.54979221 -8222.76333501 3220.21354280 -0.02427658 -5655.88710045 2825.08502738 2.00202367 88.000025338765 88.000025338765 176.000050677531 -159.721229957868 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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22.0155 22.1895 22.3468 22.5810 23.0336 23.1873 23.3456 23.6622 23.8308 23.9114 24.4471 24.6964 24.9082 25.0695 25.1201 25.5070 25.7621 26.0755 26.1406 26.3919 27.0192 27.1477 27.5750 27.8302 27.8921 28.1185 28.4894 28.7130 29.0288 29.0985 29.2411 29.5273 29.6986 29.9408 30.3680 30.4642 30.6136 30.6786 31.0606 31.0906 31.3251 31.4217 31.7767 31.9067 32.0426 32.2657 32.4153 32.5161 32.5531 32.9055 33.2838 33.4471 33.9660 34.0726 34.1968 34.3856 34.7077 34.7643 34.9977 35.6960 35.8806 36.1579 36.6950 36.8426 36.8903 37.0272 37.3316 38.0388 38.2237 38.3691 38.5266 38.8826 39.2652 39.3101 39.5215 39.9464 40.3393 40.4160 40.6615 41.0188 41.1372 41.5856 41.9595 42.2844 42.4675 42.6109 42.9521 43.0602 43.4670 43.7607 43.8779 44.1267 44.3747 44.9174 44.9746 45.2014 45.6258 45.8218 45.8671 46.2023 46.6373 47.0367 47.1966 47.3240 47.5968 47.9269 48.3055 48.4900 48.6310 48.7494 48.9598 49.1993 49.3110 49.5947 49.7292 49.8910 50.2510 50.3485 50.4638 50.6325 50.8443 51.0748 51.2018 51.3939 51.5911 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83.7057 84.3492 84.4790 84.9314 85.3594 85.4868 85.7757 86.0316 86.3042 86.6510 86.8584 87.0179 87.4963 87.5829 87.9947 88.5101 88.6209 89.0873 89.1129 89.4005 89.7696 90.1239 90.1919 90.4359 90.6308 90.8131 91.2077 91.4853 91.7419 92.1022 92.1392 92.6151 92.7200 92.9287 93.0827 93.3567 93.3674 93.6622 93.9077 94.0176 94.1584 94.3267 95.0109 95.2500 95.9318 95.9680 96.1534 96.2908 96.4067 96.7462 97.0464 97.3302 97.6364 97.7408 98.0800 98.4673 98.7776 98.9025 99.1860 99.4679 99.8662 99.9080 100.6837 100.8623 101.3230 101.5859 101.9279 102.2583 102.4960 102.6523 103.1742 103.5940 104.0248 104.0512 104.3095 104.4433 104.5878 105.0746 105.5934 105.7206 106.2371 106.7848 107.2976 107.5823 107.9223 108.2563 108.5262 108.6733 109.0054 109.2751 109.3693 109.7031 109.9603 110.2476 110.8437 111.0735 111.4854 111.5213 111.8707 112.0459 112.2348 112.7917 112.8774 112.9541 113.3077 113.7434 114.0611 114.1091 114.4640 114.6385 115.0430 116.2730 116.3202 116.7684 117.0950 117.6157 117.7594 118.0847 118.1277 118.2334 119.0025 119.3348 119.9541 120.2160 120.8556 120.9999 121.5951 121.7655 121.8516 122.7107 123.0639 123.4238 123.5829 123.6331 124.0947 124.6471 126.2587 126.7350 127.0969 127.3244 127.6363 127.8976 129.0289 129.8326 130.0336 130.2741 130.3039 131.1631 131.9574 132.4786 132.5817 133.3908 133.5977 133.9049 134.8316 135.0938 135.6210 135.8223 136.0423 136.2825 136.6681 137.3078 137.5086 137.6527 138.2026 138.9506 139.2065 139.8058 140.2522 140.4802 140.6000 141.0197 141.7714 142.6279 143.3393 143.6363 144.3885 144.5156 145.2620 145.3608 145.9445 146.4333 146.5712 147.5745 147.8624 148.7078 149.4002 149.7168 150.7285 151.2797 151.3163 152.2718 152.6351 152.8541 153.8470 155.0397 155.2293 156.3218 157.0933 157.5060 157.8945 158.2236 160.3558 160.4508 161.2474 162.3158 162.9307 165.9532 171.1660 172.0986 172.2270 175.9369 176.1499 177.2863 179.2156 180.7823 180.9923 185.7902 186.8903 187.6839 188.5705 188.8686 189.2279 190.2890 190.8305 194.4964 195.1378 196.0060 196.8200 202.7394 220.6829 221.2622 221.4783 221.6424 222.2470 222.6172 223.3726 223.9396 224.1370 224.7403 224.8062 225.1758 225.3715 225.6960 226.1828 226.9300 227.4413 227.5424 228.5849 229.1267 248.2586 255.9465 261.9477 294.7538 295.0056 295.3537 295.8699 296.2983 296.4531 297.5515 298.6232 309.3898 309.8368 310.8421 313.7320 542.7817 601.7082 614.2635 621.3637 630.4480 635.3535 636.1746 638.3763 641.3774 645.6780 647.3255 690.8003 693.5398 704.3684 704.7589 893.4068 1198.9987 1199.5207 0.0000000 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 -0.041631 -0.046184 -0.065566 -0.069229 0.055653 -0.388413 -0.386830 -0.100570 0.096983 0.056177 -0.104490 -0.094246 0.169507 0.209164 -0.209262 -0.220995 0.093182 -0.027141 0.103444 0.102409 0.096908 0.101982 0.102075 0.098375 0.144216 0.144873 0.179611 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 17.0416 17.0462 17.0656 17.0692 15.9443 8.3884 8.3868 7.1006 5.9030 5.9438 6.1045 6.0942 5.8305 5.7908 6.2093 6.2210 5.9068 6.0271 0.8966 0.8976 0.9031 0.8980 0.8979 0.9016 0.8558 0.8551 0.8204 17.0000 17.0000 17.0000 17.0000 16.0000 8.0000 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 -0.0416 -0.0462 -0.0656 -0.0692 0.0557 -0.3884 -0.3868 -0.1006 0.0970 0.0562 -0.1045 -0.0942 0.1695 0.2092 -0.2093 -0.2210 0.0932 -0.0271 0.1034 0.1024 0.0969 0.1020 0.1021 0.0984 0.1442 0.1449 0.1796 1.2750 1.2613 1.2261 1.2264 2.2985 2.1190 2.1254 3.1086 3.8261 3.8710 3.9623 3.9524 4.2166 4.1931 3.8197 3.8350 4.2726 4.2796 1.0243 1.0245 1.0217 1.0036 1.0033 1.0207 0.9966 0.9963 1.0069 1.2750 1.2613 1.2261 1.2264 2.2985 2.1190 2.1254 3.1086 3.8261 3.8710 3.9623 3.9524 4.2166 4.1931 3.8197 3.8350 4.2726 4.2796 1.0243 1.0245 1.0217 1.0036 1.0033 1.0207 0.9966 0.9963 1.0069 -0.0000 0.0000 0.0000 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