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 51 52 53 Cl O O N N N 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 H H H H H H 1 2 2 3 3 3 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 5 5 5 5 5 5 349.6858999999997 AuxInfo=1/0/N:25,24,15,16,23,19,12,14,10,18,13,17,26,8,9,7,22,11,21,20,1,4,6,5,3,2/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:54nClOONN2N2C3C3C3CC3C3CC3CCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s2s9;s7;s3s10;s11s12;s8;s9;s2;s4s17;s3;s4s5;s1s20;s6s21;s22;s19;s23;s5s6;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s4;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:-.188,-.3483,-2.1348;3.2995,1.811,.8135;-4.3901,.7532,.957;2.6684,-.2507,-1.1924;2.5179,-2.1107,.1461;.5038,-3.3221,.3882;-.8117,1.654,1.446;-.2705,2.4821,.4541;1.115,2.51,.2289;-2.2913,1.5757,1.7167;1.9523,1.7089,1.0085;.0523,.8606,2.1945;-3.0031,.6629,.7286;1.4204,.8842,1.9923;-1.1407,3.3465,-.4132;1.6751,3.385,-.8559;4.0631,.6238,.6759;4.0031,.0648,-.7374;-5.1879,.018,.054;1.9352,-1.2541,-.6939;.574,-1.4362,-1.0241;-.1174,-2.4825,-.4537;-1.5549,-2.771,-.7531;-5.2316,-1.4708,.3428;-1.7061,-3.6639,-1.983;1.7765,-3.0894,.6299;-2.7484,2.5676,1.6855;-2.4522,1.195,2.7282;-.3532,.2176,2.9671;-2.6339,-.3627,.8588;-2.767,.957,-.3041;2.0625,.2724,2.6132;-.8332,4.3937,-.3705;-1.0756,3.0456,-1.4619;-2.1915,3.3112,-.1365;1.2324,3.147,-1.826;1.4631,4.4404,-.6689;2.753,3.288,-.9555;5.0967,.8949,.8977;3.7673,-.1356,1.4023;4.6413,-.8192,-.7843;4.4118,.7903,-1.4397;2.2055,.4365,-1.7626;-4.8558,.1888,-.9792;-6.196,.432,.1338;-2.1131,-1.8463,-.8999;-1.983,-3.2724,.1155;-5.932,-1.9558,-.3392;-4.2617,-1.9515,.2077;-5.5716,-1.6662,1.3613;-1.3126,-3.185,-2.8799;-1.1839,-4.6116,-1.8496;-2.7583,-3.8859,-2.1606;2.2754,-3.7744,1.3071; 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 1584 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 202 Dim 1209 ENuc 2722.8487639862 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 2.962e-06 Time for diagonalization 0.242 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.234 sec Total time needed 0.482 sec 17 8 8 7 7 7 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 1 1 1 1 1 1 349.6858999999997 AuxInfo=1/0/N:25,24,15,16,23,19,12,14,10,18,13,17,26,8,9,7,22,11,21,20,1,4,6,5,3,2/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:54nClOONN2N2C3C3C3CC3C3CC3CCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s2s9;s7;s3s10;s11s12;s8;s9;s2;s4s17;s3;s4s5;s1s20;s6s21;s22;s19;s23;s5s6;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s4;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:-.188,-.3483,-2.1348;3.2995,1.811,.8135;-4.3901,.7532,.957;2.6684,-.2507,-1.1924;2.5179,-2.1107,.1461;.5038,-3.3221,.3882;-.8117,1.654,1.446;-.2705,2.4821,.4541;1.115,2.51,.2289;-2.2913,1.5757,1.7167;1.9523,1.7089,1.0085;.0523,.8606,2.1945;-3.0031,.6629,.7286;1.4204,.8842,1.9923;-1.1407,3.3465,-.4132;1.6751,3.385,-.8559;4.0631,.6238,.6759;4.0031,.0648,-.7374;-5.1879,.018,.054;1.9352,-1.2541,-.6939;.574,-1.4362,-1.0241;-.1174,-2.4825,-.4537;-1.5549,-2.771,-.7531;-5.2316,-1.4708,.3428;-1.7061,-3.6639,-1.983;1.7765,-3.0894,.6299;-2.7484,2.5676,1.6855;-2.4522,1.195,2.7282;-.3532,.2176,2.9671;-2.6339,-.3627,.8588;-2.767,.957,-.3041;2.0625,.2724,2.6132;-.8332,4.3937,-.3705;-1.0756,3.0456,-1.4619;-2.1915,3.3112,-.1365;1.2324,3.147,-1.826;1.4631,4.4404,-.6689;2.753,3.288,-.9555;5.0967,.8949,.8977;3.7673,-.1356,1.4023;4.6413,-.8192,-.7843;4.4118,.7903,-1.4397;2.2055,.4365,-1.7626;-4.8558,.1888,-.9792;-6.196,.432,.1338;-2.1131,-1.8463,-.8999;-1.983,-3.2724,.1155;-5.932,-1.9558,-.3392;-4.2617,-1.9515,.2077;-5.5716,-1.6662,1.3613;-1.3126,-3.185,-2.8799;-1.1839,-4.6116,-1.8496;-2.7583,-3.8859,-2.1606;2.2754,-3.7744,1.3071; 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" 349.6858999999997 AuxInfo=1/0/N:25,24,15,16,23,19,12,14,10,18,13,17,26,8,9,7,22,11,21,20,1,4,6,5,3,2/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:54nClOONN2N2C3C3C3CC3C3CC3CCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s2s9;s7;s3s10;s11s12;s8;s9;s2;s4s17;s3;s4s5;s1s20;s6s21;s22;s19;s23;s5s6;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s4;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:-.188,-.3483,-2.1348;3.2995,1.811,.8135;-4.3901,.7532,.957;2.6684,-.2507,-1.1924;2.5179,-2.1107,.1461;.5038,-3.3221,.3882;-.8117,1.654,1.446;-.2705,2.4821,.4541;1.115,2.51,.2289;-2.2913,1.5757,1.7167;1.9523,1.7089,1.0085;.0523,.8606,2.1945;-3.0031,.6629,.7286;1.4204,.8842,1.9923;-1.1407,3.3465,-.4132;1.6751,3.385,-.8559;4.0631,.6238,.6759;4.0031,.0648,-.7374;-5.1879,.018,.054;1.9352,-1.2541,-.6939;.574,-1.4362,-1.0241;-.1174,-2.4825,-.4537;-1.5549,-2.771,-.7531;-5.2316,-1.4708,.3428;-1.7061,-3.6639,-1.983;1.7765,-3.0894,.6299;-2.7484,2.5676,1.6855;-2.4522,1.195,2.7282;-.3532,.2176,2.9671;-2.6339,-.3627,.8588;-2.767,.957,-.3041;2.0625,.2724,2.6132;-.8332,4.3937,-.3705;-1.0756,3.0456,-1.4619;-2.1915,3.3112,-.1365;1.2324,3.147,-1.826;1.4631,4.4404,-.6689;2.753,3.288,-.9555;5.0967,.8949,.8977;3.7673,-.1356,1.4023;4.6413,-.8192,-.7843;4.4118,.7903,-1.4397;2.2055,.4365,-1.7626;-4.8558,.1888,-.9792;-6.196,.432,.1338;-2.1131,-1.8463,-.8999;-1.983,-3.2724,.1155;-5.932,-1.9558,-.3392;-4.2617,-1.9515,.2077;-5.5716,-1.6662,1.3613;-1.3126,-3.185,-2.8799;-1.1839,-4.6116,-1.8496;-2.7583,-3.8859,-2.1606;2.2754,-3.7744,1.3071; 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 3093 GEPOL Volume 2750.6105 GEPOL Surface-area 1494.9347 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1554.03704999 2722.84876399 -4276.88581397 -7537.50292926 3260.61711529 -0.02691597 -3102.43810460 1548.40105461 2.00363988 100.999648519904 100.999648519904 201.999297039807 -128.881708764572 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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39.4937 39.6861 39.7471 39.9248 40.2177 40.2830 40.3149 40.5513 40.5973 40.7854 40.9057 40.9471 41.2287 41.3000 41.3705 41.5252 41.6857 41.7193 41.8319 41.9553 42.1047 42.2237 42.3266 42.4202 42.5568 42.5813 42.8276 42.9130 43.0364 43.0577 43.2254 43.3370 43.5378 43.5904 43.6573 43.7345 43.8553 43.9495 44.1377 44.1935 44.3128 44.4014 44.5446 44.7817 44.8336 44.9041 44.9839 45.1330 45.1877 45.2997 45.5084 45.5523 45.7539 45.8662 45.9413 46.2316 46.3429 46.4862 46.5811 46.6801 46.8767 46.9549 46.9920 47.3144 47.4504 47.5770 47.7835 48.0367 48.2117 48.2974 48.3488 48.5712 48.9015 49.0283 49.1159 49.3835 49.5123 49.6796 49.8076 49.9154 50.1986 50.2816 50.4150 50.4655 50.6353 51.1608 51.2878 51.4474 51.6280 51.8755 52.2128 52.4155 52.5852 52.6421 52.7929 53.1586 53.4523 53.5310 53.6892 53.9551 54.1682 54.3307 54.5355 54.7203 54.7778 55.0514 55.5161 55.6027 55.7137 55.9635 56.1394 56.5136 56.5401 56.7885 56.9650 57.1766 57.4694 57.5837 57.7658 58.0069 58.3885 58.4426 58.7051 58.8142 59.0643 59.2930 59.3004 59.5033 59.8280 59.8694 60.0571 60.2255 60.3665 60.6015 60.7722 60.8388 61.1805 61.2355 61.4416 61.8644 62.0586 62.2470 62.4773 62.5516 62.8894 62.9814 63.2600 63.3120 63.7020 63.9717 64.0803 64.3395 64.5696 64.7036 65.0388 65.0955 65.2415 65.4625 65.7130 66.2044 66.4155 66.6426 66.7100 66.9907 67.2220 67.2786 67.7036 67.8889 68.2621 68.3347 68.7102 68.9308 69.4124 69.6223 70.3774 70.4414 70.6198 70.6873 70.8016 71.1148 71.2000 71.4974 71.6447 71.7781 71.9683 72.1606 72.3663 72.4497 72.5587 72.7226 72.8556 73.0703 73.3701 73.5320 73.5777 73.7627 74.0201 74.1483 74.3206 74.3276 74.7482 74.8406 74.9215 75.0458 75.2857 75.3561 75.5511 75.7899 76.0732 76.1265 76.4314 76.7283 76.9299 77.1053 77.1487 77.1921 77.4389 77.6064 77.7064 77.9649 78.1267 78.2228 78.6932 78.9075 79.2023 79.2652 79.3273 79.4242 79.5718 79.6878 79.8151 79.9547 80.0692 80.2330 80.3049 80.4751 80.7925 80.8666 80.9600 81.1659 81.1983 81.3430 81.4335 81.7055 81.8258 81.9965 82.0535 82.1022 82.1810 82.3574 82.4847 82.5732 82.6630 82.7131 82.8496 83.0772 83.1334 83.2673 83.3439 83.4718 83.6576 83.7886 83.9854 84.1378 84.2052 84.4007 84.5636 84.6546 84.7135 84.8432 84.9654 85.0705 85.1688 85.4418 85.6613 85.7306 85.8459 85.9187 86.0653 86.1973 86.3455 86.4409 86.4953 86.6467 86.6898 86.8985 86.9613 87.1958 87.2391 87.3438 87.4201 87.4902 87.5607 87.7371 87.8429 88.0578 88.1016 88.2461 88.3888 88.5079 88.6822 88.7738 88.9116 88.9686 89.1661 89.2070 89.4075 89.4561 89.5654 89.7409 89.9218 89.9708 90.1215 90.1682 90.2032 90.2800 90.3595 90.5182 90.7078 90.9803 91.1592 91.1955 91.3196 91.4639 91.5479 91.7348 91.8887 91.9454 92.1931 92.2840 92.5361 92.6267 92.7944 92.8351 93.0263 93.1050 93.2248 93.3402 93.5371 93.6867 93.8302 94.0352 94.1389 94.2826 94.4650 94.6126 94.7908 94.8543 94.9749 95.0514 95.0748 95.4399 95.6298 95.8859 95.9835 96.1036 96.2100 96.4001 96.6459 96.7388 96.9972 97.0847 97.1998 97.4612 97.5162 97.7605 97.8904 98.0268 98.1444 98.2729 98.3711 98.5052 98.5691 98.6566 98.7230 98.8346 98.8652 98.9628 99.2960 99.3285 99.5088 99.5495 99.6409 99.9036 100.0362 100.1269 100.3018 100.4432 100.6190 100.7749 100.8645 100.9737 101.0330 101.1331 101.4162 101.5806 101.7246 101.9001 101.9126 102.1373 102.2293 102.3722 102.3961 102.4602 102.5007 102.8441 102.9583 103.2915 103.4449 103.4771 103.6342 103.6926 103.9307 104.2005 104.2165 104.3447 104.5261 104.7405 104.8620 104.9636 105.1665 105.3132 105.7173 105.7874 105.9112 106.0815 106.1747 106.1885 106.4787 106.5991 106.6449 106.7787 106.8841 107.1354 107.2015 107.3231 107.4667 107.6449 107.8162 108.0033 108.2432 108.2696 108.4807 108.5666 108.8663 108.9519 109.0836 109.2018 109.4444 109.5799 109.6340 109.7006 109.9379 109.9737 110.1270 110.2679 110.4262 110.6295 110.7405 110.8512 110.9350 111.1492 111.1815 111.3037 111.4554 111.5908 111.8541 111.9270 112.0021 112.1313 112.2695 112.4300 112.4855 112.6642 112.8630 113.1220 113.1765 113.2755 113.4285 113.6063 113.7196 113.7585 113.9252 114.0783 114.2526 114.2711 114.5677 114.6037 114.7045 114.7829 115.0083 115.2056 115.2949 115.3755 115.5865 115.6101 115.8454 115.9737 116.0232 116.1524 116.2263 116.3134 116.3568 116.7898 116.8822 117.0867 117.1434 117.2580 117.5726 117.6811 117.8599 117.9996 118.2144 118.3304 118.4906 118.5670 118.6260 118.8612 118.9980 119.1126 119.2523 119.3133 119.4837 119.8168 119.9215 120.1182 120.2055 120.3686 120.5700 120.6874 120.8238 120.9319 121.0652 121.2115 121.3437 121.5866 121.8659 122.0170 122.1210 122.3401 122.3801 122.5993 122.7390 122.8346 123.0298 123.2135 123.3430 123.4695 123.7309 123.9071 124.0709 124.5839 124.7496 124.8419 124.9673 125.1619 125.3838 125.6915 125.8752 126.1237 126.5295 126.6138 126.8559 127.0134 127.0758 127.1617 127.4471 127.6704 127.8701 128.1882 128.4206 128.5848 128.9107 129.1220 129.3079 129.6108 129.6786 130.0294 130.1885 130.3073 130.6689 130.8455 130.9923 131.1244 131.2047 131.4061 131.6551 131.7639 132.0266 132.2670 132.6456 132.8540 133.1752 133.5852 133.6958 133.8455 134.0181 134.4776 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