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 51 52 53 54 55 56 Cl F F F O O O N N C C C 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 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 480.7380095999996 AuxInfo=1/0/N:12,13,35,33,34,28,24,31,32,29,22,18,23,21,27,10,19,20,30,26,17,15,16,11,14,25,1,2,3,4,9,8,6,7,5/E:(1,2)(4,5)(8,9)(28,29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.3,18.3,19.3,20.3,21.3,22.3,25.3,31.1,33.1/rA:57nClFFFOO1ONN1CCCCC3C3CC3C3C3C3C3C3C3C3CC3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s10;s10;s5s6s11;s8;s5;s1s15;s15;s16;;s17s20;s18s20;s19;s19;s2s3s4s20;s7s23;s9s16;s24;s26s28;s7;s30;s30;s31;s32;s33s34;s10;s11;s12;s12;s12;s13;s13;s13;s8;s16;s18;s21;s22;s23;s24;s28;s29;s31;s32;s33;s34;s35;/rC:1.3531,3.1506,-2.4862;-3.5618,.7174,-1.2129;-3.9033,1.7486,.6432;-3.7502,2.8555,-1.1943;3.3191,-.2672,-.3161;2.6028,-.7365,1.7461;-1.3465,-3.4411,.4963;2.3799,2.2971,.1754;4.1128,-3.4805,.578;4.6041,1.992,1.1541;3.1278,1.5615,1.1672;4.7293,3.4576,1.5508;5.4345,1.1148,2.0831;2.9829,.065,.9348;1.0318,2.1469,.0138;2.9731,-1.5651,-.7877;.3921,2.5432,-1.1747;.2078,1.6327,1.0239;1.4777,-1.7045,-.9459;-1.7661,1.9517,-.3156;-.9724,2.4507,-1.3425;-1.1605,1.5383,.8626;.7117,-2.5209,-.1288;.871,-.9303,-1.9306;-3.237,1.821,-.5149;-.6639,-2.5795,-.3162;3.5907,-2.6211,.0195;-.5011,-.9966,-2.1021;-1.2781,-1.8268,-1.3072;-2.6629,-3.1935,.8087;-3.0865,-1.9449,1.2462;-3.5476,-4.2574,.7273;-4.4184,-1.7651,1.589;-4.8743,-4.0675,1.0894;-5.3162,-2.8222,1.5133;4.9821,1.8718,.133;2.7299,1.7633,2.165;4.1913,4.1202,.8734;5.7773,3.7594,1.5389;4.347,3.6226,2.5604;5.4728,.0726,1.7613;5.047,1.14,3.1036;6.4633,1.4741,2.1111;2.9052,2.5196,-.6582;3.4449,-1.6249,-1.7714;.6318,1.3174,1.9664;-1.4075,2.7675,-2.2816;-1.7441,1.1432,1.6828;1.1617,-3.123,.6511;1.4653,-.2824,-2.5625;-.9761,-.4056,-2.8735;-2.3456,-1.8847,-1.4716;-2.388,-1.1214,1.3247;-3.2008,-5.2251,.3878;-4.7519,-.7922,1.9253;-5.5648,-4.8983,1.0291;-6.3529,-2.6761,1.7853; 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 1959 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 260 Dim 1404 ENuc 4080.9620315450 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 4.822e-06 Time for diagonalization 0.371 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.354 sec Total time needed 0.734 sec 17 9 9 9 8 8 8 7 7 6 6 6 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 1 480.7380095999996 AuxInfo=1/0/N:12,13,35,33,34,28,24,31,32,29,22,18,23,21,27,10,19,20,30,26,17,15,16,11,14,25,1,2,3,4,9,8,6,7,5/E:(1,2)(4,5)(8,9)(28,29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.3,18.3,19.3,20.3,21.3,22.3,25.3,31.1,33.1/rA:57nClFFFOO1ONN1CCCCC3C3CC3C3C3C3C3C3C3C3CC3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s10;s10;s5s6s11;s8;s5;s1s15;s15;s16;;s17s20;s18s20;s19;s19;s2s3s4s20;s7s23;s9s16;s24;s26s28;s7;s30;s30;s31;s32;s33s34;s10;s11;s12;s12;s12;s13;s13;s13;s8;s16;s18;s21;s22;s23;s24;s28;s29;s31;s32;s33;s34;s35;/rC:1.3531,3.1506,-2.4862;-3.5618,.7174,-1.2129;-3.9033,1.7486,.6432;-3.7502,2.8555,-1.1943;3.3191,-.2672,-.3161;2.6028,-.7365,1.7461;-1.3465,-3.4411,.4963;2.3799,2.2971,.1754;4.1128,-3.4805,.578;4.6041,1.992,1.1541;3.1278,1.5615,1.1672;4.7293,3.4576,1.5508;5.4346,1.1148,2.0831;2.9829,.065,.9348;1.0318,2.1469,.0138;2.9731,-1.5651,-.7877;.3921,2.5432,-1.1747;.2078,1.6327,1.0239;1.4777,-1.7045,-.9459;-1.7661,1.9517,-.3156;-.9724,2.4507,-1.3425;-1.1605,1.5383,.8626;.7117,-2.5209,-.1288;.871,-.9303,-1.9307;-3.237,1.821,-.5149;-.6639,-2.5795,-.3162;3.5907,-2.6211,.0195;-.5011,-.9966,-2.1021;-1.2781,-1.8268,-1.3072;-2.6629,-3.1935,.8087;-3.0865,-1.9449,1.2462;-3.5476,-4.2574,.7273;-4.4184,-1.7651,1.589;-4.8743,-4.0675,1.0894;-5.3162,-2.8222,1.5133;4.9821,1.8718,.133;2.7299,1.7633,2.165;4.1913,4.1202,.8734;5.7773,3.7594,1.5389;4.347,3.6226,2.5604;5.4728,.0726,1.7613;5.047,1.14,3.1036;6.4633,1.4741,2.1111;2.9052,2.5196,-.6582;3.4449,-1.6249,-1.7714;.6318,1.3174,1.9664;-1.4075,2.7675,-2.2816;-1.7441,1.1432,1.6828;1.1617,-3.123,.6511;1.4653,-.2824,-2.5625;-.9761,-.4056,-2.8735;-2.3456,-1.8847,-1.4716;-2.388,-1.1214,1.3247;-3.2009,-5.2251,.3878;-4.7519,-.7922,1.9253;-5.5648,-4.8983,1.0291;-6.3529,-2.6761,1.7853; 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" 480.7380095999996 AuxInfo=1/0/N:12,13,35,33,34,28,24,31,32,29,22,18,23,21,27,10,19,20,30,26,17,15,16,11,14,25,1,2,3,4,9,8,6,7,5/E:(1,2)(4,5)(8,9)(28,29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.3,18.3,19.3,20.3,21.3,22.3,25.3,31.1,33.1/rA:57nClFFFOO1ONN1CCCCC3C3CC3C3C3C3C3C3C3C3CC3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s10;s10;s5s6s11;s8;s5;s1s15;s15;s16;;s17s20;s18s20;s19;s19;s2s3s4s20;s7s23;s9s16;s24;s26s28;s7;s30;s30;s31;s32;s33s34;s10;s11;s12;s12;s12;s13;s13;s13;s8;s16;s18;s21;s22;s23;s24;s28;s29;s31;s32;s33;s34;s35;/rC:1.3531,3.1506,-2.4862;-3.5618,.7174,-1.2129;-3.9033,1.7486,.6432;-3.7502,2.8555,-1.1943;3.3191,-.2672,-.3161;2.6028,-.7365,1.7461;-1.3465,-3.4411,.4963;2.3799,2.2971,.1754;4.1128,-3.4805,.578;4.6041,1.992,1.1541;3.1278,1.5615,1.1672;4.7293,3.4576,1.5508;5.4345,1.1148,2.0831;2.9829,.065,.9348;1.0318,2.1469,.0138;2.9731,-1.5651,-.7877;.3921,2.5432,-1.1747;.2078,1.6327,1.0239;1.4777,-1.7045,-.9459;-1.7661,1.9517,-.3156;-.9724,2.4507,-1.3425;-1.1605,1.5383,.8626;.7117,-2.5209,-.1288;.871,-.9303,-1.9306;-3.237,1.821,-.5149;-.6639,-2.5795,-.3162;3.5907,-2.6211,.0195;-.5011,-.9966,-2.1021;-1.2781,-1.8268,-1.3072;-2.6629,-3.1935,.8087;-3.0865,-1.9449,1.2462;-3.5476,-4.2574,.7273;-4.4184,-1.7651,1.589;-4.8743,-4.0675,1.0894;-5.3162,-2.8222,1.5133;4.9821,1.8718,.133;2.7299,1.7633,2.165;4.1913,4.1202,.8734;5.7773,3.7594,1.5389;4.347,3.6226,2.5604;5.4728,.0726,1.7613;5.047,1.14,3.1036;6.4633,1.4741,2.1111;2.9052,2.5196,-.6582;3.4449,-1.6249,-1.7714;.6318,1.3174,1.9664;-1.4075,2.7675,-2.2816;-1.7441,1.1432,1.6828;1.1617,-3.123,.6511;1.4653,-.2824,-2.5625;-.9761,-.4056,-2.8735;-2.3456,-1.8847,-1.4716;-2.388,-1.1214,1.3247;-3.2008,-5.2251,.3878;-4.7519,-.7922,1.9253;-5.5648,-4.8983,1.0291;-6.3529,-2.6761,1.7853; 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 3269 GEPOL Volume 3321.1448 GEPOL Surface-area 1819.8290 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -2099.11793558 4080.96203154 -6180.07996713 -10996.18388254 4816.10391541 -0.04427236 -4190.90088747 2091.78295189 2.00350657 129.999895159458 129.999895159458 259.999790318915 -173.913147085057 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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966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 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 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 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12.9291 13.0956 13.1510 13.2132 13.2862 13.3106 13.4063 13.5455 13.6064 13.6732 13.8260 13.8565 13.9648 14.0154 14.1253 14.2953 14.3262 14.3949 14.4404 14.5607 14.5883 14.6959 14.7835 14.8726 14.9007 14.9221 14.9810 15.0739 15.1407 15.1922 15.2265 15.3749 15.4357 15.5755 15.6125 15.6802 15.7637 15.9729 16.0251 16.0566 16.1295 16.2036 16.3800 16.4316 16.4886 16.6026 16.7293 16.9028 17.0116 17.1203 17.1672 17.2644 17.4598 17.5099 17.6222 17.7107 17.8215 17.8862 17.9086 18.1255 18.1688 18.3822 18.4580 18.4690 18.5503 18.7227 18.9299 19.0262 19.1246 19.1949 19.3862 19.4990 19.6165 19.8002 19.8749 19.9770 20.0395 20.1582 20.1991 20.3692 20.4440 20.4857 20.6392 20.6797 20.7924 20.9869 21.0441 21.1904 21.2731 21.3094 21.4097 21.5099 21.5942 21.7113 21.8767 21.9785 22.0631 22.1849 22.2150 22.2998 22.4452 22.6425 22.8081 22.8532 22.9044 23.0097 23.1604 23.2070 23.3372 23.3561 23.5082 23.5668 23.6483 23.7496 23.8102 23.9496 24.1698 24.2993 24.3382 24.4582 24.4886 24.5873 24.7213 24.8021 24.9172 25.0220 25.1877 25.2733 25.4573 25.5661 25.6361 25.7582 25.8019 25.9641 26.1085 26.1558 26.3053 26.3905 26.4798 26.6203 26.7901 26.8626 26.9389 26.9998 27.2901 27.3928 27.4734 27.6802 27.7440 27.9280 28.0263 28.0523 28.1560 28.3272 28.4135 28.4513 28.6115 28.7634 28.8298 29.0381 29.1677 29.2248 29.3818 29.4612 29.5524 29.6299 29.7082 29.7251 29.8208 29.8730 30.0740 30.1641 30.4107 30.4452 30.5859 30.6454 30.8458 30.9354 31.1068 31.1564 31.2403 31.3621 31.6092 31.7264 31.8514 32.0928 32.1556 32.2122 32.2488 32.5395 32.6661 32.7584 32.9186 33.1095 33.2010 33.2615 33.4592 33.5487 33.6367 33.7556 33.9177 33.9814 34.0838 34.1868 34.3167 34.3632 34.5392 34.6789 34.7671 34.8963 35.0760 35.1596 35.1858 35.4140 35.5161 35.5763 35.6007 35.7274 35.7715 36.1077 36.2360 36.2506 36.4132 36.5530 36.7139 36.7841 36.9007 37.0206 37.1110 37.2731 37.3443 37.4678 37.6898 37.8122 37.8666 37.8895 38.0736 38.2567 38.3278 38.4456 38.4538 38.5567 38.6026 38.7475 38.9325 39.0687 39.1002 39.1951 39.3715 39.4209 39.5623 39.6270 39.7443 39.9292 39.9953 40.0603 40.1589 40.3416 40.4804 40.6127 40.6607 40.7540 40.8094 40.8862 41.0388 41.0787 41.2099 41.4530 41.4871 41.5850 41.7598 41.8087 41.9428 42.1277 42.2405 42.4510 42.5614 42.6906 42.7106 42.7887 42.9089 42.9974 43.2299 43.4401 43.5777 43.7580 43.9056 44.1008 44.1228 44.1958 44.3235 44.5171 44.6030 44.7628 44.8370 45.0229 45.0786 45.2815 45.3161 45.5221 45.7222 45.8250 45.9557 46.0974 46.1883 46.3070 46.4420 46.5140 46.6355 46.7507 46.8926 47.0307 47.0859 47.2882 47.3365 47.4049 47.5345 47.7735 47.9833 48.0488 48.2183 48.2943 48.4285 48.5166 48.6574 48.7337 48.8582 49.1449 49.1916 49.2866 49.3528 49.5267 49.6894 49.8305 49.9069 50.0571 50.1249 50.3144 50.5793 50.6458 50.6901 50.9419 51.0787 51.3183 51.3430 51.6135 51.6934 51.8329 52.0398 52.1208 52.3684 52.5374 52.7325 52.8462 53.0034 53.0733 53.3350 53.4814 53.6186 53.9510 54.1538 54.2304 54.4813 54.5798 54.7161 54.8284 55.0435 55.1475 55.2729 55.5620 55.5969 55.8866 55.9664 56.0589 56.2363 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