Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O O O N N N N N N N N 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 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 396.23249999999973 AuxInfo=1/0/N:27,19,21,20,29,23,25,18,16,14,30,22,17,15,24,28,26,8,13,11,12,6,10,9,7,2,3,4,5,1/E:(20,21)(27,28)/CRV:2.3,3.3,5.3,7.3,11.3,12.3,15.3,16.3,17.3,23.2,26.1,27.1,28.1,29.1/rA:56nOO1O1O1O1NNNNN2NNNCCCCCC3CC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s6;s1s14;s8;s1s7;s16;s14;s16;s17s19;s2s6s18;s9s20;s3s4s15;s7;s5s7s10;s9;s9s11s12;s25;s10s13s29;s14;s15;s16;s17;s18;s18;s19;s20;s20;s6;s21;s23;s23;s8;s8;s25;s27;s27;s27;s29;s12;s11;s11;s12;s13;s13;/rC:1.8514,-.6751,-.5339;-2.0475,-.0733,2.3092;-1.1861,.799,-1.3092;.5584,1.6116,-.1788;4.655,-3.0772,-1.7468;-1.4654,-1.6029,.7514;3.876,-1.6675,-.1464;-5.626,-.7441,-.546;-4.3959,3.4031,-.8279;6.1833,-2.0505,-.4414;-3.1924,5.328,-.4313;-2.0938,3.4723,-1.1853;7.697,-1.0498,.9355;-.0439,-1.3594,.7849;.4382,-.737,-.537;-4.2887,-.3635,-.1225;2.4894,-1.9232,-.5283;-3.808,-1.1738,1.1011;.7171,-2.6264,1.0389;-4.2466,1.1351,.151;1.8608,-2.8909,.4244;-2.3688,-.8975,1.4563;-4.4752,1.9719,-1.1;-.097,.6926,-.6927;4.127,-.9024,.9464;4.9199,-2.3056,-.8253;-5.5618,4.0176,-.2091;-3.2288,4.0496,-.8103;5.3859,-.6659,1.3582;6.4301,-1.2683,.5944;.1487,-.6572,1.6;.085,-1.3605,-1.3693;-3.6121,-.5834,-.9531;2.5111,-2.3496,-1.5352;-3.9402,-2.2358,.8783;-4.4351,-.9332,1.9622;.2959,-3.3312,1.7461;-3.2847,1.4131,.5829;-5.0034,1.3827,.9033;-1.8059,-2.2379,.0431;2.3891,-3.823,.5854;-5.4614,1.784,-1.5186;-3.767,1.7072,-1.8854;-5.6405,-1.736,-.7522;-6.2628,-.6148,.2332;3.2746,-.4855,1.4634;-5.8885,4.903,-.7557;-6.3811,3.3063,-.2337;-5.3812,4.2862,.8323;5.5886,-.0483,2.2202;-1.9291,2.4574,-1.226;-4.0309,5.8757,-.3263;-2.3225,5.834,-.4751;-1.2519,4.0258,-1.1397;8.4463,-1.4594,.4028;7.9291,-.4444,1.7046; 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 1756 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 224 Dim 1294 ENuc 3047.0928620133 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 2.697e-05 Time for diagonalization 0.602 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.317 sec Total time needed 0.926 sec 8 8 8 8 8 7 7 7 7 7 7 7 7 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 1 396.23249999999973 AuxInfo=1/0/N:27,19,21,20,29,23,25,18,16,14,30,22,17,15,24,28,26,8,13,11,12,6,10,9,7,2,3,4,5,1/E:(20,21)(27,28)/CRV:2.3,3.3,5.3,7.3,11.3,12.3,15.3,16.3,17.3,23.2,26.1,27.1,28.1,29.1/rA:56nOO1O1O1O1NNNNN2NNNCCCCCC3CC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s6;s1s14;s8;s1s7;s16;s14;s16;s17s19;s2s6s18;s9s20;s3s4s15;s7;s5s7s10;s9;s9s11s12;s25;s10s13s29;s14;s15;s16;s17;s18;s18;s19;s20;s20;s6;s21;s23;s23;s8;s8;s25;s27;s27;s27;s29;s12;s11;s11;s12;s13;s13;/rC:1.8514,-.6751,-.5339;-2.0475,-.0733,2.3092;-1.1861,.799,-1.3092;.5584,1.6116,-.1788;4.655,-3.0772,-1.7468;-1.4654,-1.6029,.7514;3.876,-1.6675,-.1464;-5.626,-.7441,-.546;-4.3959,3.4031,-.8279;6.1833,-2.0505,-.4414;-3.1924,5.328,-.4313;-2.0938,3.4723,-1.1853;7.697,-1.0498,.9355;-.0439,-1.3594,.7849;.4382,-.737,-.537;-4.2887,-.3635,-.1225;2.4894,-1.9232,-.5283;-3.808,-1.1738,1.1011;.7171,-2.6264,1.0389;-4.2466,1.1351,.151;1.8608,-2.8909,.4244;-2.3688,-.8975,1.4563;-4.4752,1.9719,-1.1;-.097,.6926,-.6927;4.127,-.9024,.9464;4.9199,-2.3056,-.8253;-5.5618,4.0176,-.2091;-3.2288,4.0496,-.8103;5.3859,-.6659,1.3582;6.4301,-1.2683,.5944;.1487,-.6572,1.6;.085,-1.3605,-1.3693;-3.6121,-.5834,-.9531;2.5111,-2.3496,-1.5352;-3.9402,-2.2358,.8783;-4.4351,-.9332,1.9622;.2959,-3.3312,1.7461;-3.2847,1.4131,.5829;-5.0034,1.3827,.9033;-1.8059,-2.2379,.0431;2.3891,-3.823,.5854;-5.4614,1.784,-1.5186;-3.7671,1.7072,-1.8854;-5.6405,-1.736,-.7522;-6.2628,-.6148,.2332;3.2746,-.4855,1.4634;-5.8885,4.903,-.7557;-6.3811,3.3063,-.2337;-5.3812,4.2862,.8323;5.5886,-.0483,2.2202;-1.9291,2.4574,-1.226;-4.0309,5.8757,-.3263;-2.3225,5.834,-.4751;-1.2519,4.0258,-1.1397;8.4463,-1.4594,.4028;7.9291,-.4444,1.7046; 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" 396.23249999999973 AuxInfo=1/0/N:27,19,21,20,29,23,25,18,16,14,30,22,17,15,24,28,26,8,13,11,12,6,10,9,7,2,3,4,5,1/E:(20,21)(27,28)/CRV:2.3,3.3,5.3,7.3,11.3,12.3,15.3,16.3,17.3,23.2,26.1,27.1,28.1,29.1/rA:56nOO1O1O1O1NNNNN2NNNCCCCCC3CC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s6;s1s14;s8;s1s7;s16;s14;s16;s17s19;s2s6s18;s9s20;s3s4s15;s7;s5s7s10;s9;s9s11s12;s25;s10s13s29;s14;s15;s16;s17;s18;s18;s19;s20;s20;s6;s21;s23;s23;s8;s8;s25;s27;s27;s27;s29;s12;s11;s11;s12;s13;s13;/rC:1.8514,-.6751,-.5339;-2.0475,-.0733,2.3092;-1.1861,.799,-1.3092;.5584,1.6116,-.1788;4.655,-3.0772,-1.7468;-1.4654,-1.6029,.7514;3.876,-1.6675,-.1464;-5.626,-.7441,-.546;-4.3959,3.4031,-.8279;6.1833,-2.0505,-.4414;-3.1924,5.328,-.4313;-2.0938,3.4723,-1.1853;7.697,-1.0498,.9355;-.0439,-1.3594,.7849;.4382,-.737,-.537;-4.2887,-.3635,-.1225;2.4894,-1.9232,-.5283;-3.808,-1.1738,1.1011;.7171,-2.6264,1.0389;-4.2466,1.1351,.151;1.8608,-2.8909,.4244;-2.3688,-.8975,1.4563;-4.4752,1.9719,-1.1;-.097,.6926,-.6927;4.127,-.9024,.9464;4.9199,-2.3056,-.8253;-5.5618,4.0176,-.2091;-3.2288,4.0496,-.8103;5.3859,-.6659,1.3582;6.4301,-1.2683,.5944;.1487,-.6572,1.6;.085,-1.3605,-1.3693;-3.6121,-.5834,-.9531;2.5111,-2.3496,-1.5352;-3.9402,-2.2358,.8783;-4.4351,-.9332,1.9622;.2959,-3.3312,1.7461;-3.2847,1.4131,.5829;-5.0034,1.3827,.9033;-1.8059,-2.2379,.0431;2.3891,-3.823,.5854;-5.4614,1.784,-1.5186;-3.767,1.7072,-1.8854;-5.6405,-1.736,-.7522;-6.2628,-.6148,.2332;3.2746,-.4855,1.4634;-5.8885,4.903,-.7557;-6.3811,3.3063,-.2337;-5.3812,4.2862,.8323;5.5886,-.0483,2.2202;-1.9291,2.4574,-1.226;-4.0309,5.8757,-.3263;-2.3225,5.834,-.4751;-1.2519,4.0258,-1.1397;8.4463,-1.4594,.4028;7.9291,-.4444,1.7046; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 3188 GEPOL Volume 2744.8369 GEPOL Surface-area 1562.6756 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -1477.91007291 3047.09286201 -4525.00293492 -8079.81078685 3554.80785193 -0.15224551 -2949.49867199 1471.58859908 2.00429568 112.000020596802 112.000020596802 224.000041193605 -138.844066669746 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 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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148.2158 148.4024 148.5633 148.8163 149.2130 149.2640 149.6037 150.0442 150.1130 150.2694 150.4036 150.6054 150.9864 151.0605 151.2057 151.6544 151.9375 151.9754 152.0806 152.3665 152.4774 152.6095 152.9716 153.1386 153.3199 153.4521 153.6036 153.7658 153.8840 153.9466 154.0543 154.1950 154.4631 155.1868 155.2413 155.5109 155.6085 155.9636 156.0793 156.2060 156.4733 156.5764 156.6078 156.6757 156.8223 157.0117 157.2729 157.5595 157.6809 157.7676 157.9947 158.0977 158.3097 158.4746 158.6192 158.7905 159.1419 159.3622 159.6912 159.8460 160.1745 160.5686 160.6485 161.0038 161.4181 161.7113 161.7959 162.0857 162.4469 162.5998 163.5944 163.6756 164.1139 164.3559 165.2260 165.4760 165.4968 166.1746 166.4609 166.9185 167.0579 167.3897 167.6959 168.3643 169.0272 169.3821 169.4196 169.5758 169.7750 170.5043 170.9635 171.0626 171.4320 171.8037 172.4787 172.6341 173.6333 174.6908 175.3378 176.9684 177.0080 177.4053 177.6908 177.7467 177.9317 178.1916 178.7114 179.6128 181.0864 181.6190 181.8790 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