Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl F F F 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 1 2 2 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:-3.8259,3.6701,-.6495;-5.3842,1.0827,-.7746;-4.8239,1.5821,1.2369;-3.9121,-.1037,.2533;2.1903,1.8314,.4703;.36,.5568,.5833;2.5497,-3.8674,.4982;4.8594,2.2913,2.3626;.0216,1.8993,-2.2947;-1.0068,2.4734,-1.3585;.4528,2.4147,-.9373;.0449,.424,-2.6094;.4057,2.7589,-3.4739;-2.0489,1.6333,-.7658;.9424,1.4951,.105;-3.2749,2.0426,-.4596;2.8526,.9451,1.3722;-4.3463,1.1434,.0675;3.3261,-.2967,.6564;3.9741,1.7149,1.9128;2.7383,-1.5138,.9632;4.2871,-.2066,-.3454;3.0931,-2.6441,.2377;4.6539,-1.3491,-1.038;4.0519,-2.5682,-.7611;1.2143,-3.9747,.7845;.2513,-3.2089,.1373;.8477,-4.9289,1.7225;-1.0867,-3.3973,.4525;-.4955,-5.116,2.0161;-1.4675,-4.3474,1.3908;-1.321,3.483,-1.5954;.9643,3.3702,-.9527;1.0341,.1372,-2.9701;-.1935,-.2256,-1.7703;-.671,.2062,-3.4038;-.2785,2.5879,-4.3072;.3769,3.8218,-3.2322;1.4141,2.5195,-3.816;-1.8314,.5885,-.5964;2.2041,.6805,2.2131;1.9989,-1.5726,1.7522;4.7495,.7429,-.5864;5.4049,-1.2905,-1.8147;4.3251,-3.4567,-1.3166;.5304,-2.4739,-.6074;1.6084,-5.5218,2.2149;-1.8357,-2.7946,-.0454;-.7792,-5.8622,2.7469;-2.513,-4.4887,1.631; 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 1730 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 232 Dim 1238 ENuc 3224.3353220804 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 6.825e-06 Time for diagonalization 0.395 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.366 sec Total time needed 0.770 sec 17 9 9 9 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 1 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:-3.8259,3.6701,-.6495;-5.3842,1.0827,-.7746;-4.8239,1.5821,1.2369;-3.9121,-.1037,.2533;2.1903,1.8314,.4703;.36,.5568,.5833;2.5497,-3.8674,.4982;4.8594,2.2913,2.3626;.0216,1.8993,-2.2947;-1.0068,2.4734,-1.3585;.4528,2.4147,-.9373;.0449,.424,-2.6095;.4056,2.7589,-3.4739;-2.0489,1.6333,-.7658;.9424,1.4951,.105;-3.2749,2.0426,-.4596;2.8526,.9451,1.3722;-4.3463,1.1434,.0675;3.3261,-.2967,.6564;3.9741,1.7149,1.9128;2.7383,-1.5138,.9632;4.2871,-.2066,-.3454;3.0931,-2.6441,.2377;4.6539,-1.3491,-1.038;4.0519,-2.5682,-.7611;1.2143,-3.9747,.7845;.2513,-3.2089,.1373;.8477,-4.9289,1.7225;-1.0867,-3.3973,.4525;-.4955,-5.116,2.0161;-1.4675,-4.3474,1.3908;-1.321,3.483,-1.5954;.9643,3.3702,-.9527;1.0341,.1372,-2.9701;-.1935,-.2256,-1.7703;-.671,.2062,-3.4038;-.2785,2.5879,-4.3072;.3769,3.8218,-3.2322;1.4141,2.5195,-3.816;-1.8314,.5885,-.5964;2.2041,.6805,2.2131;1.9989,-1.5726,1.7522;4.7495,.7429,-.5864;5.4049,-1.2905,-1.8147;4.3251,-3.4567,-1.3166;.5304,-2.4739,-.6074;1.6084,-5.5218,2.2149;-1.8357,-2.7946,-.0454;-.7792,-5.8622,2.7469;-2.513,-4.4887,1.631; 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" 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:-3.8259,3.6701,-.6495;-5.3842,1.0827,-.7746;-4.8239,1.5821,1.2369;-3.9121,-.1037,.2533;2.1903,1.8314,.4703;.36,.5568,.5833;2.5497,-3.8674,.4982;4.8594,2.2913,2.3626;.0216,1.8993,-2.2947;-1.0068,2.4734,-1.3585;.4528,2.4147,-.9373;.0449,.424,-2.6094;.4057,2.7589,-3.4739;-2.0489,1.6333,-.7658;.9424,1.4951,.105;-3.2749,2.0426,-.4596;2.8526,.9451,1.3722;-4.3463,1.1434,.0675;3.3261,-.2967,.6564;3.9741,1.7149,1.9128;2.7383,-1.5138,.9632;4.2871,-.2066,-.3454;3.0931,-2.6441,.2377;4.6539,-1.3491,-1.038;4.0519,-2.5682,-.7611;1.2143,-3.9747,.7845;.2513,-3.2089,.1373;.8477,-4.9289,1.7225;-1.0867,-3.3973,.4525;-.4955,-5.116,2.0161;-1.4675,-4.3474,1.3908;-1.321,3.483,-1.5954;.9643,3.3702,-.9527;1.0341,.1372,-2.9701;-.1935,-.2256,-1.7703;-.671,.2062,-3.4038;-.2785,2.5879,-4.3072;.3769,3.8218,-3.2322;1.4141,2.5195,-3.816;-1.8314,.5885,-.5964;2.2041,.6805,2.2131;1.9989,-1.5726,1.7522;4.7495,.7429,-.5864;5.4049,-1.2905,-1.8147;4.3251,-3.4567,-1.3166;.5304,-2.4739,-.6074;1.6084,-5.5218,2.2149;-1.8357,-2.7946,-.0454;-.7792,-5.8622,2.7469;-2.513,-4.4887,1.631; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 2939 GEPOL Volume 3002.5471 GEPOL Surface-area 1683.8203 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1928.18692387 3224.33532208 -5152.52224595 -9055.31053859 3902.78829264 -0.03136558 -3849.80633587 1921.61941200 2.00341770 115.999916500584 115.999916500584 231.999833001167 -157.114800614491 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 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 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 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238.6798 240.8002 241.4788 244.2597 245.6943 246.9201 248.3094 249.8384 251.3216 294.8966 297.8703 312.3909 615.8705 618.2047 620.6942 625.0162 625.5413 630.4483 631.4937 631.9716 632.4393 634.0559 634.2204 635.2443 636.5455 636.7716 636.9309 637.6112 638.7636 642.3062 643.2603 647.8607 650.8603 657.2185 658.0560 708.1442 876.4285 1200.9931 1213.0745 1214.9229 1556.9852 1559.1059 1560.9785 -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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl F F F 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 -0.072508 -0.174000 -0.173355 -0.170919 -0.271712 -0.442406 -0.329127 -0.086562 0.073380 0.041185 -0.077883 -0.243110 -0.253854 -0.157491 0.391263 -0.088480 0.404633 0.509187 0.009097 -0.226997 -0.180759 -0.219194 0.268638 -0.126073 -0.220110 0.289804 -0.200356 -0.242520 -0.151536 -0.121332 -0.181560 0.094691 0.107584 0.101794 0.064637 0.109692 0.098594 0.090644 0.096814 0.146734 0.136614 0.143989 0.146050 0.159643 0.148928 0.163413 0.145172 0.155797 0.157009 0.156856 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 Cl F F F 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 17.0725 9.1740 9.1734 9.1709 8.2717 8.4424 8.3291 7.0866 5.9266 5.9588 6.0779 6.2431 6.2539 6.1575 5.6087 6.0885 5.5954 5.4908 5.9909 6.2270 6.1808 6.2192 5.7314 6.1261 6.2201 5.7102 6.2004 6.2425 6.1515 6.1213 6.1816 0.9053 0.8924 0.8982 0.9354 0.8903 0.9014 0.9094 0.9032 0.8533 0.8634 0.8560 0.8540 0.8404 0.8511 0.8366 0.8548 0.8442 0.8430 0.8431 17.0000 9.0000 9.0000 9.0000 8.0000 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 6.0000 6.0000 6.0000 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 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3.9110 1.0281 1.0261 1.0016 1.0160 1.0012 1.0011 1.0055 1.0026 1.0102 1.0170 1.0128 1.0088 0.9895 1.0045 0.9869 1.0083 0.9938 0.9890 0.9907 -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 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 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 0.0000 -0.0000 1.1408 1.1308 1.1329 1.1243 1.1578 0.8629 1.8595 0.9571 0.9390 3.0598 0.9075 0.8869 0.9597 0.9454 0.8915 0.9702 1.0094 1.0087 1.0209 0.9889 0.9838 0.9905 0.9898 0.9839 0.9914 1.8350 0.9511 1.0160 0.9028 0.9214 0.9850 1.3390 1.3524 1.3743 0.9666 1.4502 0.9783 1.4030 1.4205 0.9801 0.9810 1.3497 1.3875 1.4158 0.9608 1.4318 0.9845 1.4177 0.9757 1.4073 0.9793 0.9845 0 15 1 17 2 17 3 17 4 14 4 16 5 14 6 22 6 25 7 19 8 9 8 10 8 11 8 12 9 10 9 13 9 31 10 14 10 32 11 33 11 34 11 35 12 36 12 37 12 38 13 15 13 39 15 17 16 18 16 19 16 40 18 20 18 21 20 22 20 41 21 23 21 42 22 24 23 24 23 43 24 44 25 26 25 27 26 28 26 45 27 29 27 46 28 30 28 47 29 30 29 48 30 49 -0.027114772 -1928.214038642070 32.73810 -32.41813 0.31997 -16.33206 16.02222 -0.30984 -15.35237 13.35471 -1.99766 2.04671 5.20233