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 50 Cl F F F F O O O O 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 C H H H H H H H H H H H H H H H H 1 2 2 2 2 3 3 3 3 3 3 4 4 4 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 6 501.68781279999973 AuxInfo=1/0/N:35,22,34,30,29,32,25,20,19,31,26,21,15,27,23,16,18,33,28,17,24,1,2,3,4,5,14,13,12,8,11,7,10,9,6/E:(24,25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,30.1,31.1,32.1/rA:51nClFFFFOO1O1OOO1NNN2C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s12;s13;s7s12s13;s8s12;s16s18;s15;s2s15;s13;s6s20;s3s4s5s16;s21;s1s23s25;s6;s9s14s27;s27;s29;s9;s14s30;s10s11s31;s10;s34;s19;s20;s22;s22;s22;s25;s29;s30;s31;s31;s32;s34;s34;s35;s35;s35;/rC:4.9537,-2.2067,-.3538;.1767,-3.6892,-.931;-5.6606,-1.8345,.5618;-5.329,.221,1.1306;-5.4813,-.313,-.9358;3.6903,.1538,.6792;-.8792,-1.9459,2.2685;-.8086,-.8005,-2.1036;2.3491,1.4742,-1.3353;-.1767,2.0075,-.6726;-.456,3.4035,-2.4018;-.8642,-1.3738,.0888;-2.8648,-1.3547,1.3158;2.3935,3.4423,-.1543;.5381,-1.5971,.0531;-3.5141,-.9447,.1767;-1.5029,-1.5818,1.2957;-1.4651,-.9565,-1.0927;-2.8828,-.7415,-.9889;1.4102,-.6218,.4968;1.0338,-2.7662,-.4901;-3.557,-1.5885,2.5878;2.7744,-.7908,.3425;-5.0108,-.7164,.2377;2.3904,-2.9826,-.601;3.2571,-1.9839,-.1896;3.3107,1.4657,.8032;2.679,2.1671,-.2364;3.6189,2.1494,1.9564;3.3093,3.5038,2.0429;1.5393,2.1108,-2.2996;2.6973,4.1024,.9635;.1986,2.5952,-1.7892;-1.3959,2.428,-.0304;-1.1974,3.6923,.7727;-3.4002,-.4173,-1.8773;1.0073,.2784,.9416;-2.8239,-1.8614,3.3346;-4.0554,-.6886,2.9323;-4.2641,-2.408,2.5018;2.765,-3.9059,-1.0222;4.0998,1.6317,2.7763;3.5349,4.0706,2.9344;2.0507,2.9493,-2.7747;1.3535,1.3575,-3.0676;2.4383,5.1532,.984;-1.6568,1.5978,.6235;-2.1912,2.5366,-.7684;-.9465,4.5474,.1462;-2.1258,3.9252,1.2943;-.4167,3.5689,1.5238; 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 1893 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 264 Dim 1320 ENuc 4305.1429587526 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 6.354e-06 Time for diagonalization 0.605 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.302 sec Total time needed 0.914 sec 17 9 9 9 9 8 8 8 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 501.68781279999973 AuxInfo=1/0/N:35,22,34,30,29,32,25,20,19,31,26,21,15,27,23,16,18,33,28,17,24,1,2,3,4,5,14,13,12,8,11,7,10,9,6/E:(24,25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,30.1,31.1,32.1/rA:51nClFFFFOO1O1OOO1NNN2C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s12;s13;s7s12s13;s8s12;s16s18;s15;s2s15;s13;s6s20;s3s4s5s16;s21;s1s23s25;s6;s9s14s27;s27;s29;s9;s14s30;s10s11s31;s10;s34;s19;s20;s22;s22;s22;s25;s29;s30;s31;s31;s32;s34;s34;s35;s35;s35;/rC:4.9537,-2.2067,-.3538;.1767,-3.6892,-.931;-5.6606,-1.8345,.5618;-5.329,.221,1.1306;-5.4813,-.313,-.9358;3.6903,.1538,.6792;-.8792,-1.9459,2.2685;-.8086,-.8005,-2.1036;2.3491,1.4742,-1.3353;-.1767,2.0075,-.6726;-.456,3.4035,-2.4018;-.8642,-1.3738,.0888;-2.8648,-1.3547,1.3158;2.3935,3.4423,-.1543;.5381,-1.5971,.0531;-3.5141,-.9447,.1767;-1.5029,-1.5818,1.2957;-1.4651,-.9565,-1.0927;-2.8828,-.7415,-.9889;1.4102,-.6218,.4968;1.0338,-2.7662,-.4901;-3.557,-1.5885,2.5878;2.7744,-.7908,.3425;-5.0108,-.7164,.2377;2.3904,-2.9826,-.601;3.2571,-1.9839,-.1896;3.3107,1.4657,.8032;2.679,2.1671,-.2364;3.6189,2.1494,1.9564;3.3093,3.5038,2.0429;1.5393,2.1108,-2.2996;2.6973,4.1024,.9635;.1986,2.5952,-1.7892;-1.3959,2.428,-.0304;-1.1974,3.6923,.7727;-3.4002,-.4173,-1.8773;1.0073,.2784,.9416;-2.8239,-1.8614,3.3346;-4.0554,-.6886,2.9323;-4.2641,-2.408,2.5018;2.765,-3.9059,-1.0222;4.0998,1.6317,2.7763;3.5349,4.0706,2.9344;2.0507,2.9493,-2.7747;1.3535,1.3575,-3.0676;2.4383,5.1532,.984;-1.6568,1.5978,.6235;-2.1912,2.5366,-.7684;-.9465,4.5474,.1462;-2.1258,3.9252,1.2943;-.4167,3.5689,1.5238; 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 "WATER" 501.68781279999973 AuxInfo=1/0/N:35,22,34,30,29,32,25,20,19,31,26,21,15,27,23,16,18,33,28,17,24,1,2,3,4,5,14,13,12,8,11,7,10,9,6/E:(24,25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,30.1,31.1,32.1/rA:51nClFFFFOO1O1OOO1NNN2C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s12;s13;s7s12s13;s8s12;s16s18;s15;s2s15;s13;s6s20;s3s4s5s16;s21;s1s23s25;s6;s9s14s27;s27;s29;s9;s14s30;s10s11s31;s10;s34;s19;s20;s22;s22;s22;s25;s29;s30;s31;s31;s32;s34;s34;s35;s35;s35;/rC:4.9537,-2.2067,-.3538;.1767,-3.6892,-.931;-5.6606,-1.8345,.5618;-5.329,.221,1.1306;-5.4813,-.313,-.9358;3.6903,.1538,.6792;-.8792,-1.9459,2.2685;-.8086,-.8005,-2.1036;2.3491,1.4742,-1.3353;-.1767,2.0075,-.6726;-.456,3.4035,-2.4018;-.8642,-1.3738,.0888;-2.8648,-1.3547,1.3158;2.3935,3.4423,-.1543;.5381,-1.5971,.0531;-3.5141,-.9447,.1767;-1.5029,-1.5818,1.2957;-1.4651,-.9565,-1.0927;-2.8828,-.7415,-.9889;1.4102,-.6218,.4968;1.0338,-2.7662,-.4901;-3.557,-1.5885,2.5878;2.7744,-.7908,.3425;-5.0108,-.7164,.2377;2.3904,-2.9826,-.601;3.2571,-1.9839,-.1896;3.3107,1.4657,.8032;2.679,2.1671,-.2364;3.6189,2.1494,1.9564;3.3093,3.5038,2.0429;1.5393,2.1108,-2.2996;2.6973,4.1024,.9635;.1986,2.5952,-1.7892;-1.3959,2.428,-.0304;-1.1974,3.6923,.7727;-3.4002,-.4173,-1.8773;1.0073,.2784,.9416;-2.8239,-1.8614,3.3346;-4.0554,-.6886,2.9323;-4.2641,-2.408,2.5018;2.765,-3.9059,-1.0222;4.0998,1.6317,2.7763;3.5349,4.0706,2.9344;2.0507,2.9493,-2.7747;1.3535,1.3575,-3.0676;2.4383,5.1532,.984;-1.6568,1.5978,.6235;-2.1912,2.5366,-.7684;-.9465,4.5474,.1462;-2.1258,3.9252,1.2943;-.4167,3.5689,1.5238; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2927 GEPOL Volume 3086.7994 GEPOL Surface-area 1691.7369 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -2285.30963179 4305.14295875 -6590.45259055 -11708.58188732 5118.12929677 -0.05574332 -4563.08017213 2277.77054034 2.00330986 132.000010249317 132.000010249317 264.000020498634 -184.623262029832 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 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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13.5709 13.6784 13.7602 13.8716 13.9286 14.0250 14.0505 14.1461 14.2011 14.2930 14.4197 14.4879 14.6369 14.7245 14.7608 14.7807 14.8564 14.9800 15.1560 15.2012 15.3005 15.4607 15.5511 15.6243 15.6851 15.8216 15.8707 15.9970 16.0986 16.2729 16.3307 16.3906 16.5244 16.5414 16.7151 16.8683 16.9413 17.0188 17.2030 17.2627 17.3291 17.5514 17.7433 17.7963 18.0228 18.0809 18.1249 18.2122 18.3589 18.4023 18.5418 18.6570 18.7910 18.8975 19.1378 19.1995 19.2920 19.4091 19.4700 19.7068 19.7902 19.8337 19.9839 19.9978 20.2006 20.3354 20.4840 20.5532 20.5722 20.7669 20.8908 21.0193 21.1791 21.3389 21.4232 21.5876 21.6545 21.7004 21.7436 21.9043 22.0395 22.0728 22.2541 22.2890 22.3556 22.5937 22.5967 22.6889 22.8823 23.0246 23.0895 23.1814 23.2229 23.3859 23.5065 23.7587 23.8014 23.8497 23.9276 24.2068 24.3395 24.3857 24.5157 24.7269 24.8371 24.8810 24.9193 25.0191 25.1738 25.3466 25.3900 25.4338 25.6932 25.7540 25.9555 26.0024 26.0655 26.1533 26.2163 26.4411 26.6208 26.7825 26.9711 27.0083 27.1309 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