Orca 5.0.3 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 54 55 56 57 S O O 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 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 H H 1 2 2 2 2 2 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 5 5 380.2893999999997 AuxInfo=1/0/N:28,21,22,13,14,26,27,17,15,18,23,20,10,19,11,16,25,12,24,9,8,7,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:58nSOOO1OO1NNCCC3C3CCC3C3C3C3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s9;s10;s2s11;s9;s9;s11;s3s12;s15;s16s17;s7;s7;s19;s19;s20;s3s4s8;s5s6s23;s8;s5;s27;s10;s10;s13;s13;s13;s14;s14;s14;s15;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s26;s26;s27;s27;s28;s28;s28;/rC:-1.6599,1.2075,1.3283;.569,-2.3602,-.97;.3841,-.7541,1.3909;-.9188,-2.5605,1.6954;.5975,4.1504,.7359;-.2063,4.1989,-1.3492;-1.6769,1.4671,-.3049;-1.8299,-.4803,1.6359;.892,-3.4576,-1.882;2.4024,-3.7091,-1.6703;2.6531,-3.0602,-.3425;1.5361,-2.2969,-.0425;.5467,-3.0037,-3.2826;.0621,-4.6557,-1.452;3.7345,-3.0809,.5178;1.4703,-1.5545,1.1233;3.6771,-2.3287,1.6891;2.5508,-1.5731,1.9914;-2.9306,1.2571,-1.0457;-.4381,1.3055,-1.0604;-2.9581,-.0772,-1.7843;-3.2141,2.4199,-1.987;.6944,2.1471,-.4961;-.8013,-1.3643,1.5778;.306,3.6005,-.4337;-3.1623,-1.0324,1.8408;.3053,5.5428,.94;1.3763,6.4445,.3708;2.6359,-4.7747,-1.681;3.0031,-3.2386,-2.4545;-.5189,-2.7895,-3.3818;.7946,-3.7879,-3.9986;1.1065,-2.1093,-3.5602;-1.0045,-4.4293,-1.4904;.3076,-4.9711,-.4357;.2491,-5.5011,-2.1152;4.6135,-3.6699,.2878;4.5119,-2.3342,2.377;2.5068,-.9931,2.905;-3.7207,1.2463,-.2918;-.1192,.2622,-1.1224;-.6331,1.6237,-2.0848;-2.2441,-.0996,-2.6101;-2.7309,-.9158,-1.1245;-3.9481,-.2496,-2.2089;-2.4839,2.493,-2.7947;-3.2266,3.3685,-1.4501;-4.1925,2.2869,-2.4511;1.5541,2.0579,-1.1671;1.016,1.7877,.4795;-3.5324,-1.5517,.9547;-3.8436,-.2182,2.0729;-3.1716,-1.7264,2.6807;-.6775,5.7854,.5329;.2518,5.6527,2.0223;1.4334,6.3872,-.7158;2.3571,6.2079,.7844;1.1469,7.4776,.6355; 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 1704 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 220 Dim 1299 ENuc 3111.8408890925 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 5.245e-06 Time for diagonalization 0.377 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.330 sec Total time needed 0.714 sec 16 8 8 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 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 1 1 380.2893999999997 AuxInfo=1/0/N:28,21,22,13,14,26,27,17,15,18,23,20,10,19,11,16,25,12,24,9,8,7,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:58nSOOO1OO1NNCCC3C3CCC3C3C3C3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s9;s10;s2s11;s9;s9;s11;s3s12;s15;s16s17;s7;s7;s19;s19;s20;s3s4s8;s5s6s23;s8;s5;s27;s10;s10;s13;s13;s13;s14;s14;s14;s15;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s26;s26;s27;s27;s28;s28;s28;/rC:-1.6599,1.2075,1.3283;.569,-2.3602,-.97;.3841,-.7541,1.3909;-.9188,-2.5605,1.6954;.5975,4.1504,.7359;-.2063,4.1989,-1.3492;-1.6769,1.4671,-.3049;-1.8299,-.4803,1.6359;.892,-3.4576,-1.882;2.4024,-3.7091,-1.6703;2.6531,-3.0602,-.3425;1.5361,-2.2969,-.0425;.5467,-3.0037,-3.2826;.0621,-4.6557,-1.452;3.7345,-3.0809,.5178;1.4703,-1.5545,1.1233;3.6771,-2.3287,1.6891;2.5508,-1.573,1.9914;-2.9306,1.2571,-1.0457;-.4381,1.3055,-1.0604;-2.9581,-.0772,-1.7843;-3.2141,2.4199,-1.987;.6944,2.1471,-.4961;-.8013,-1.3643,1.5778;.306,3.6005,-.4337;-3.1623,-1.0324,1.8408;.3053,5.5428,.94;1.3763,6.4445,.3708;2.6359,-4.7747,-1.681;3.0031,-3.2386,-2.4545;-.5189,-2.7895,-3.3818;.7946,-3.7879,-3.9986;1.1065,-2.1093,-3.5602;-1.0045,-4.4293,-1.4904;.3076,-4.9711,-.4357;.2491,-5.5011,-2.1152;4.6135,-3.6699,.2878;4.5119,-2.3342,2.377;2.5068,-.9931,2.905;-3.7207,1.2463,-.2918;-.1192,.2622,-1.1224;-.6331,1.6237,-2.0848;-2.2441,-.0996,-2.6101;-2.7309,-.9158,-1.1245;-3.9481,-.2496,-2.2089;-2.4839,2.493,-2.7947;-3.2266,3.3685,-1.4501;-4.1925,2.2869,-2.4511;1.5541,2.0579,-1.1671;1.016,1.7877,.4795;-3.5324,-1.5517,.9547;-3.8436,-.2182,2.0729;-3.1716,-1.7264,2.6807;-.6775,5.7854,.5329;.2518,5.6527,2.0223;1.4334,6.3872,-.7158;2.3571,6.2079,.7844;1.1469,7.4776,.6355; 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" 380.2893999999997 AuxInfo=1/0/N:28,21,22,13,14,26,27,17,15,18,23,20,10,19,11,16,25,12,24,9,8,7,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:58nSOOO1OO1NNCCC3C3CCC3C3C3C3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s9;s10;s2s11;s9;s9;s11;s3s12;s15;s16s17;s7;s7;s19;s19;s20;s3s4s8;s5s6s23;s8;s5;s27;s10;s10;s13;s13;s13;s14;s14;s14;s15;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s26;s26;s27;s27;s28;s28;s28;/rC:-1.6599,1.2075,1.3283;.569,-2.3602,-.97;.3841,-.7541,1.3909;-.9188,-2.5605,1.6954;.5975,4.1504,.7359;-.2063,4.1989,-1.3492;-1.6769,1.4671,-.3049;-1.8299,-.4803,1.6359;.892,-3.4576,-1.882;2.4024,-3.7091,-1.6703;2.6531,-3.0602,-.3425;1.5361,-2.2969,-.0425;.5467,-3.0037,-3.2826;.0621,-4.6557,-1.452;3.7345,-3.0809,.5178;1.4703,-1.5545,1.1233;3.6771,-2.3287,1.6891;2.5508,-1.5731,1.9914;-2.9306,1.2571,-1.0457;-.4381,1.3055,-1.0604;-2.9581,-.0772,-1.7843;-3.2141,2.4199,-1.987;.6944,2.1471,-.4961;-.8013,-1.3643,1.5778;.306,3.6005,-.4337;-3.1623,-1.0324,1.8408;.3053,5.5428,.94;1.3763,6.4445,.3708;2.6359,-4.7747,-1.681;3.0031,-3.2386,-2.4545;-.5189,-2.7895,-3.3818;.7946,-3.7879,-3.9986;1.1065,-2.1093,-3.5602;-1.0045,-4.4293,-1.4904;.3076,-4.9711,-.4357;.2491,-5.5011,-2.1152;4.6135,-3.6699,.2878;4.5119,-2.3342,2.377;2.5068,-.9931,2.905;-3.7207,1.2463,-.2918;-.1192,.2622,-1.1224;-.6331,1.6237,-2.0848;-2.2441,-.0996,-2.6101;-2.7309,-.9158,-1.1245;-3.9481,-.2496,-2.2089;-2.4839,2.493,-2.7947;-3.2266,3.3685,-1.4501;-4.1925,2.2869,-2.4511;1.5541,2.0579,-1.1671;1.016,1.7877,.4795;-3.5324,-1.5517,.9547;-3.8436,-.2182,2.0729;-3.1716,-1.7264,2.6807;-.6775,5.7854,.5329;.2518,5.6527,2.0223;1.4334,6.3872,-.7158;2.3571,6.2079,.7844;1.1469,7.4776,.6355; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 3354 GEPOL Volume 2878.9746 GEPOL Surface-area 1614.5307 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1664.20685951 3111.84088909 -4776.04774860 -8467.88146143 3691.83371283 -0.03525283 -3322.13701815 1657.93015864 2.00378587 110.000132970996 110.000132970996 220.000265941993 -140.799899313261 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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144.6056 144.8056 144.8900 145.0685 145.2982 145.4635 145.5521 145.6919 145.9185 146.1063 146.2197 146.2812 146.4833 146.7031 146.8567 146.9635 147.3115 147.3719 147.4412 147.7304 147.8458 148.1281 148.2555 148.4050 148.4426 148.4543 148.7173 148.8851 148.9641 149.0206 149.3722 149.4143 149.5589 149.7885 149.8734 149.9770 150.0120 150.1986 150.3173 150.5190 150.5783 150.6674 150.9049 151.0315 151.4307 151.5912 151.8154 151.9211 152.0766 152.2116 152.5057 152.6687 152.7041 153.1346 153.2171 153.4310 153.8011 153.9627 154.1691 154.1816 154.3679 154.9163 154.9902 155.0293 155.2455 155.5064 155.6093 155.9680 155.9908 156.0550 156.0984 156.4628 156.7023 156.8029 156.9094 157.1530 157.4958 157.9084 158.0539 158.1304 158.2176 158.2733 158.6986 158.8045 159.0606 159.1343 159.5785 159.9871 160.1308 160.3498 160.5808 161.3747 161.4870 161.9677 162.1105 163.1725 163.3157 163.6215 164.3929 164.4223 164.6237 165.3170 166.0116 167.6482 168.0568 169.4424 169.5231 170.1730 172.3448 172.4947 172.9628 173.3137 174.2165 176.2837 177.6865 177.9174 178.2570 178.5947 179.0957 180.8434 180.9418 182.2574 185.3638 186.0147 186.6776 187.2859 188.2647 188.7345 188.9012 189.4956 189.7440 190.7051 191.4267 192.5646 193.2406 193.4816 193.6705 194.3361 195.2820 195.4415 196.1734 196.8269 198.2322 198.6021 203.7292 204.1209 205.0711 206.4306 207.0241 207.6846 208.7746 251.5740 255.1672 262.9522 552.3441 617.7824 624.3443 633.1400 633.5001 634.3628 634.7898 636.9496 638.6174 639.3862 641.7422 642.8746 643.2304 645.2790 646.3949 646.4395 647.0746 647.5183 650.2759 650.8070 657.2216 894.0676 899.2396 1199.1257 1199.4402 1209.4080 1212.3551 1217.0271 -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 50 51 52 53 54 55 56 57 S O O 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 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 H H 0.018251 -0.365191 -0.317198 -0.478324 -0.285746 -0.475051 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