Orca 5.0.2 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 43 44 45 46 47 48 49 50 Cl O O O O N C C C C 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 H H H H H 1 2 2 2 2 3 4 4 4 4 4 4 4 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 5 389.7033999999997 AuxInfo=1/0/N:29,28,25,27,26,14,18,19,20,21,17,7,8,24,23,13,9,12,22,16,15,10,11,1,6,4,3,5,2/E:(7,8)(9,10)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:51nClOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s2;s4s6s10;s10;s9;s9;s3s13;s5s15;s14s16;s12;s12;s18;s19;s1s20s21;s2;s5;s3;s23;s24;s26;s27;s7;s7;s8;s8;s10;s6;s13;s14;s17;s18;s19;s20;s21;s23;s23;s24;s24;s25;s25;s25;s28;s29;/rC:3.0505,-2.6297,1.402;-2.9737,-1.6928,-1.1801;2.0946,.9351,2.0489;-3.0358,.8767,1.247;3.5135,.8521,-.08;-2.5598,.9991,-.9624;-1.624,3.2168,-.2504;-2.6286,2.4371,-1.1055;-.2474,2.6126,-.2495;-2.6428,-1.1837,.0896;-2.7861,.3428,.1741;-1.2112,-1.5449,.4041;.2685,2.0608,.9251;.5235,2.5602,-1.3984;1.5252,1.4786,.9568;2.2966,1.4331,-.218;1.7875,1.9736,-1.3855;-.2297,-1.5351,-.583;-.8503,-1.868,1.7063;1.0817,-1.8653,-.2808;.4597,-2.1953,2.0244;1.4158,-2.1957,1.0229;-4.3363,-2.0147,-1.3514;4.3989,.8429,-1.1752;1.3999,1.0119,3.2759;-5.2341,-.8626,-1.2795;4.0246,-.1318,-2.1973;-5.9762,.0795,-1.2096;3.727,-.9399,-3.0347;-1.9888,3.2966,.7731;-1.5936,4.2359,-.6452;-3.6398,2.7924,-.8878;-2.4462,2.6413,-2.1592;-3.2933,-1.6055,.8659;-2.402,.4589,-1.7977;-.3353,2.0979,1.8229;.1536,2.9814,-2.3258;2.357,1.9554,-2.3054;-.4703,-1.2773,-1.6063;-1.5991,-1.88,2.489;1.8323,-1.8633,-1.0598;.7233,-2.4518,3.0416;-4.4215,-2.4847,-2.3329;-4.6547,-2.757,-.6098;4.5014,1.8372,-1.6234;5.375,.5777,-.7662;.4293,.5104,3.2387;2.0211,.5079,4.0136;1.249,2.0474,3.5952;-6.6359,.9151,-1.1386;3.4631,-1.6567,-3.7797; 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 1665 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1218 ENuc 3035.0103792805 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 4.716e-06 Time for diagonalization 0.521 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.252 sec Total time needed 0.780 sec 17 8 8 8 8 7 6 6 6 6 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 1 1 1 1 1 389.7033999999997 AuxInfo=1/0/N:29,28,25,27,26,14,18,19,20,21,17,7,8,24,23,13,9,12,22,16,15,10,11,1,6,4,3,5,2/E:(7,8)(9,10)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:51nClOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s2;s4s6s10;s10;s9;s9;s3s13;s5s15;s14s16;s12;s12;s18;s19;s1s20s21;s2;s5;s3;s23;s24;s26;s27;s7;s7;s8;s8;s10;s6;s13;s14;s17;s18;s19;s20;s21;s23;s23;s24;s24;s25;s25;s25;s28;s29;/rC:3.0505,-2.6297,1.402;-2.9737,-1.6928,-1.1801;2.0946,.9351,2.0489;-3.0358,.8767,1.247;3.5135,.8521,-.08;-2.5598,.9991,-.9624;-1.624,3.2168,-.2504;-2.6286,2.4371,-1.1055;-.2474,2.6126,-.2495;-2.6428,-1.1837,.0896;-2.7861,.3428,.1741;-1.2112,-1.5449,.4041;.2685,2.0608,.9251;.5235,2.5602,-1.3984;1.5252,1.4786,.9568;2.2966,1.4331,-.218;1.7875,1.9736,-1.3855;-.2297,-1.5351,-.583;-.8503,-1.868,1.7063;1.0817,-1.8653,-.2808;.4597,-2.1953,2.0244;1.4158,-2.1957,1.0229;-4.3363,-2.0147,-1.3514;4.3989,.8429,-1.1752;1.3999,1.0119,3.2759;-5.2341,-.8626,-1.2795;4.0246,-.1318,-2.1973;-5.9762,.0795,-1.2096;3.727,-.9399,-3.0347;-1.9888,3.2966,.7731;-1.5936,4.2359,-.6452;-3.6398,2.7924,-.8878;-2.4462,2.6413,-2.1592;-3.2933,-1.6055,.8659;-2.402,.4589,-1.7977;-.3353,2.0979,1.8229;.1536,2.9814,-2.3258;2.357,1.9554,-2.3054;-.4703,-1.2773,-1.6063;-1.5991,-1.88,2.489;1.8323,-1.8633,-1.0598;.7233,-2.4518,3.0416;-4.4215,-2.4847,-2.3329;-4.6547,-2.757,-.6098;4.5014,1.8372,-1.6234;5.375,.5777,-.7662;.4293,.5104,3.2387;2.0211,.5079,4.0136;1.249,2.0474,3.5952;-6.6359,.9151,-1.1386;3.4631,-1.6567,-3.7797; 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" 389.7033999999997 AuxInfo=1/0/N:29,28,25,27,26,14,18,19,20,21,17,7,8,24,23,13,9,12,22,16,15,10,11,1,6,4,3,5,2/E:(7,8)(9,10)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:51nClOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s2;s4s6s10;s10;s9;s9;s3s13;s5s15;s14s16;s12;s12;s18;s19;s1s20s21;s2;s5;s3;s23;s24;s26;s27;s7;s7;s8;s8;s10;s6;s13;s14;s17;s18;s19;s20;s21;s23;s23;s24;s24;s25;s25;s25;s28;s29;/rC:3.0505,-2.6297,1.402;-2.9737,-1.6928,-1.1801;2.0946,.9351,2.0489;-3.0358,.8767,1.247;3.5135,.8521,-.08;-2.5598,.9991,-.9624;-1.624,3.2168,-.2504;-2.6286,2.4371,-1.1055;-.2474,2.6126,-.2495;-2.6428,-1.1837,.0896;-2.7861,.3428,.1741;-1.2112,-1.5449,.4041;.2685,2.0608,.9251;.5235,2.5602,-1.3984;1.5252,1.4786,.9568;2.2966,1.4331,-.218;1.7875,1.9736,-1.3855;-.2297,-1.5351,-.583;-.8503,-1.868,1.7063;1.0817,-1.8653,-.2808;.4597,-2.1953,2.0244;1.4158,-2.1957,1.0229;-4.3363,-2.0147,-1.3514;4.3989,.8429,-1.1752;1.3999,1.0119,3.2759;-5.2341,-.8626,-1.2795;4.0246,-.1318,-2.1973;-5.9762,.0795,-1.2096;3.727,-.9399,-3.0347;-1.9888,3.2966,.7731;-1.5936,4.2359,-.6452;-3.6398,2.7924,-.8878;-2.4462,2.6413,-2.1592;-3.2933,-1.6055,.8659;-2.402,.4589,-1.7977;-.3353,2.0979,1.8229;.1536,2.9814,-2.3258;2.357,1.9554,-2.3054;-.4703,-1.2773,-1.6063;-1.5991,-1.88,2.489;1.8323,-1.8633,-1.0598;.7233,-2.4518,3.0416;-4.4215,-2.4847,-2.3329;-4.6547,-2.757,-.6098;4.5014,1.8372,-1.6234;5.375,.5777,-.7662;.4293,.5104,3.2387;2.0211,.5079,4.0136;1.249,2.0474,3.5952;-6.6359,.9151,-1.1386;3.4631,-1.6567,-3.7797; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 3017 GEPOL Volume 2906.5929 GEPOL Surface-area 1607.6055 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -1705.52546361 3035.01037928 -4740.53584289 -8370.71781935 3630.18197647 -0.04858176 -3404.96137793 1699.43591433 2.00358328 107.999809902296 107.999809902296 215.999619804592 -141.297069723754 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 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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 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35.4561 35.5112 35.8751 36.0254 36.1783 36.2585 36.3243 36.5353 36.6415 36.9034 36.9722 37.0979 37.1644 37.4488 37.4839 37.6329 37.7262 37.9157 38.1392 38.1794 38.2421 38.3221 38.5010 38.5548 38.6512 38.7660 38.7955 39.0147 39.1936 39.2435 39.5531 39.6065 39.7562 39.7923 39.8684 39.9715 40.1079 40.3266 40.3391 40.5768 40.6087 40.8769 41.0094 41.1267 41.2410 41.3807 41.4580 41.5616 41.6139 41.6211 41.8238 41.8779 42.2397 42.3639 42.5777 42.6565 42.6754 42.8308 42.8993 43.0764 43.1657 43.3030 43.4538 43.5986 43.6663 43.8530 43.9478 44.0332 44.1077 44.1763 44.4841 44.6016 44.8216 44.9811 45.1006 45.1891 45.4074 45.4739 45.6153 45.7114 45.8475 45.9415 46.1853 46.2422 46.7396 46.8275 46.9396 47.0039 47.0656 47.4573 47.5760 47.7323 47.8433 47.8761 48.1063 48.3065 48.3715 48.7135 48.8850 49.0042 49.2266 49.3853 49.5150 49.5689 49.7561 49.9661 50.1716 50.2425 50.4128 50.5812 50.7239 50.9526 51.0756 51.4165 51.6551 51.8220 51.8867 52.0455 52.3657 52.4915 52.5435 52.6657 52.7454 52.8810 53.1297 53.3767 53.5467 53.7092 53.7593 54.0337 54.1713 54.5051 54.6579 54.9895 55.1728 55.3180 55.4079 55.5051 55.5446 55.8658 56.0137 56.0694 56.3877 56.8314 56.8866 57.1180 57.2560 57.4697 57.6145 58.0330 58.1613 58.5868 58.6660 58.8322 59.1264 59.1532 59.3859 59.4005 59.6438 59.8958 59.9330 60.1537 60.2121 60.3050 60.4126 60.7473 60.7924 60.9870 61.2783 61.4238 61.4591 61.8563 62.2510 62.5476 62.5757 62.7728 63.0408 63.3379 63.5007 63.5966 63.8441 64.1892 64.4356 64.4654 64.6400 64.7118 64.8792 65.0753 65.3558 65.4228 65.4525 65.8311 65.9533 66.2389 66.3609 66.6557 66.8810 66.8862 67.2998 67.3091 67.4601 67.8349 68.1019 68.1816 68.3376 68.3868 68.9920 69.0847 69.5342 69.7126 69.9369 70.4077 70.4396 70.5407 70.7241 71.1340 71.4921 71.6562 71.8481 72.0251 72.2911 72.3764 72.5724 72.7652 72.8148 73.1141 73.3680 73.4050 73.6135 73.8223 73.9359 74.2666 74.3549 74.4454 74.5307 74.5949 74.7524 74.8135 75.1890 75.4578 75.6950 75.9400 76.1468 76.3564 76.3998 76.5113 76.5445 76.8659 76.9482 77.0451 77.1846 77.4462 77.5907 77.8101 77.9013 77.9372 78.1774 78.2013 78.2515 78.4669 78.6125 78.7875 79.1958 79.2658 79.4185 79.5328 79.5631 79.7485 79.8163 79.9910 80.1113 80.1422 80.2729 80.3601 80.4892 80.6174 80.6780 80.7384 80.9132 81.0659 81.1104 81.2116 81.4231 81.5932 81.7213 81.8147 81.9654 82.1130 82.2460 82.4530 82.5406 82.6446 82.7712 82.8075 82.8757 83.0062 83.0739 83.3000 83.4456 83.4868 83.5377 83.7800 83.8510 83.8894 84.0825 84.1651 84.2022 84.3510 84.4670 84.5988 84.6622 84.7158 84.7787 84.9581 85.1598 85.2395 85.3451 85.5417 85.5457 85.6924 85.8108 85.9255 86.1042 86.1836 86.2550 86.3306 86.5660 86.6560 86.8724 86.9400 87.0111 87.1393 87.1985 87.2807 87.4717 87.5188 87.6665 87.8855 88.0086 88.0711 88.1254 88.2305 88.3903 88.5745 88.6856 88.8070 89.0612 89.1234 89.2782 89.4302 89.4521 89.5876 89.8411 89.8910 90.0367 90.0663 90.1367 90.2089 90.4824 90.6149 90.6784 90.8303 90.9668 91.1358 91.1740 91.3380 91.3973 91.5352 91.6641 91.7461 91.8896 92.1591 92.2744 92.4006 92.5473 92.6411 92.6585 92.8547 92.9740 93.0715 93.2543 93.4094 93.4372 93.5903 93.7940 93.8452 93.9489 94.0631 94.1162 94.1862 94.2459 94.3208 94.6681 94.7058 94.8339 94.9825 95.1140 95.2893 95.5377 95.6547 95.8001 96.0149 96.0850 96.2560 96.3261 96.4897 96.6320 96.7689 97.1028 97.2005 97.3418 97.4497 97.5320 97.7128 97.8990 97.9911 98.1395 98.2916 98.3746 98.4242 98.4864 98.7236 99.0486 99.1287 99.2154 99.3073 99.5529 99.6292 99.6452 99.7811 99.9547 100.1485 100.2840 100.3426 100.4643 100.5163 100.7063 100.8708 101.0205 101.2712 101.3731 101.5586 101.6538 101.7785 102.0161 102.0416 102.1258 102.3975 102.4951 102.6166 102.7058 102.8674 103.0560 103.2373 103.4167 103.6178 103.6644 103.8399 103.9744 104.0920 104.1739 104.5172 104.7854 104.9292 105.1377 105.4014 105.4697 105.6974 105.7931 105.9376 106.0970 106.3314 106.4060 106.5927 106.6535 106.9112 107.1655 107.1839 107.4359 107.5227 107.8640 107.9429 108.0068 108.1341 108.2327 108.3965 108.6022 108.7757 109.0327 109.1367 109.2814 109.3549 109.5647 109.7180 109.8503 110.0335 110.1963 110.2995 110.6826 110.7523 110.9161 111.1820 111.3687 111.4362 111.6120 111.8054 111.8720 111.9655 112.2885 112.3759 112.4959 112.5524 112.9786 113.0246 113.2806 113.3476 113.5702 113.7061 113.9625 114.1644 114.2509 114.3927 114.4890 114.7233 114.7997 115.0548 115.1564 115.2200 115.3733 115.4997 115.6048 115.6975 115.8892 116.2839 116.3308 116.5473 116.7752 116.8284 117.0283 117.2938 117.4031 117.4981 117.7066 117.8543 117.9540 118.0399 118.1321 118.3165 118.4362 118.5294 118.6522 118.8397 118.9736 118.9885 119.0697 119.2725 119.3634 119.5944 119.6561 119.8383 119.9128 120.1093 120.2865 120.3600 120.3754 120.5118 120.8192 120.9635 121.0536 121.1817 121.3281 121.4374 121.4868 121.9822 122.0909 122.2117 122.4121 122.6253 122.9299 123.1614 123.7025 123.8349 124.0929 124.3842 124.4263 125.0671 125.1347 125.4392 125.9266 126.3596 126.7010 126.8017 126.8268 127.1337 127.1791 127.3777 127.6295 127.6828 128.0259 128.2589 128.5347 128.6212 128.6950 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