Revisión | dd02566f1f4bce092469c2bc69f8a7b5ce3d3c97 (tree) |
---|---|
Tiempo | 2012-11-16 19:07:51 |
Autor | Mikiya Fujii <mikiya.fujii@gmai...> |
Commiter | Mikiya Fujii |
OMP-paralleliezaion of the module to calculate dipole moment between excited states. #30111
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1120 1136aad2-a195-0410-b898-f5ea1d11b9d8
@@ -1013,17 +1013,17 @@ void ZindoS::CalcElectronicDipoleMomentsExcitedState(double*** electronicTransit | ||
1013 | 1013 | for(int k=0; k<Parameters::GetInstance()->GetNumberExcitedStatesCIS(); k++){ |
1014 | 1014 | int excitedState = k+1; // (k+1)-th excited state |
1015 | 1015 | for(int axis=0; axis<CartesianType_end; axis++){ |
1016 | - electronicTransitionDipoleMoments[excitedState][excitedState][axis] = this->GetElectronicTransitionDipoleMoment( | |
1017 | - excitedState, | |
1018 | - excitedState, | |
1019 | - static_cast<CartesianType>(axis), | |
1020 | - fockMatrix, | |
1021 | - matrixCIS, | |
1022 | - cartesianMatrix, | |
1023 | - molecule, | |
1024 | - orbitalElectronPopulation, | |
1025 | - overlapAOs, | |
1026 | - electronicTransitionDipoleMoments[groundState][groundState]); | |
1016 | + electronicTransitionDipoleMoments[excitedState][excitedState][axis] | |
1017 | + = this->GetElectronicTransitionDipoleMoment(excitedState, | |
1018 | + excitedState, | |
1019 | + static_cast<CartesianType>(axis), | |
1020 | + fockMatrix, | |
1021 | + matrixCIS, | |
1022 | + cartesianMatrix, | |
1023 | + molecule, | |
1024 | + orbitalElectronPopulation, | |
1025 | + overlapAOs, | |
1026 | + electronicTransitionDipoleMoments[groundState][groundState]); | |
1027 | 1027 | } |
1028 | 1028 | } |
1029 | 1029 | } |
@@ -1040,63 +1040,50 @@ void ZindoS::CalcElectronicTransitionDipoleMoments(double*** electronicTransitio | ||
1040 | 1040 | for(int k=0; k<Parameters::GetInstance()->GetNumberExcitedStatesCIS(); k++){ |
1041 | 1041 | int excitedState = k+1; // (k+1)-th excited state |
1042 | 1042 | for(int axis=0; axis<CartesianType_end; axis++){ |
1043 | - this->electronicTransitionDipoleMoments[excitedState][groundState][axis] = this->GetElectronicTransitionDipoleMoment( | |
1044 | - excitedState, | |
1045 | - groundState, | |
1046 | - static_cast<CartesianType>(axis), | |
1047 | - this->fockMatrix, | |
1048 | - this->matrixCIS, | |
1049 | - this->cartesianMatrix, | |
1050 | - *this->molecule, | |
1051 | - this->orbitalElectronPopulation, | |
1052 | - this->overlapAOs, | |
1053 | - this->electronicTransitionDipoleMoments[groundState][groundState]); | |
1043 | + this->electronicTransitionDipoleMoments[excitedState][groundState][axis] | |
1044 | + = this->GetElectronicTransitionDipoleMoment(excitedState, | |
1045 | + groundState, | |
1046 | + static_cast<CartesianType>(axis), | |
1047 | + this->fockMatrix, | |
1048 | + this->matrixCIS, | |
1049 | + this->cartesianMatrix, | |
1050 | + *this->molecule, | |
1051 | + this->orbitalElectronPopulation, | |
1052 | + this->overlapAOs, | |
1053 | + this->electronicTransitionDipoleMoments[groundState][groundState]); | |
1054 | 1054 | } |
1055 | 1055 | } |
1056 | 1056 | |
1057 | 1057 | if(Parameters::GetInstance()->RequiresAllTransitionDipoleMomentsCIS()){ |
1058 | - // transition dipole moments from excited states to ground state | |
1059 | - for(int k=0; k<Parameters::GetInstance()->GetNumberExcitedStatesCIS(); k++){ | |
1060 | - int excitedState = k+1; // (k+1)-th excited state | |
1061 | - for(int axis=0; axis<CartesianType_end; axis++){ | |
1062 | - this->electronicTransitionDipoleMoments[groundState][excitedState][axis] = this->GetElectronicTransitionDipoleMoment( | |
1063 | - groundState, | |
1064 | - excitedState, | |
1065 | - static_cast<CartesianType>(axis), | |
1066 | - this->fockMatrix, | |
1067 | - this->matrixCIS, | |
1068 | - this->cartesianMatrix, | |
1069 | - *this->molecule, | |
1070 | - this->orbitalElectronPopulation, | |
1071 | - this->overlapAOs, | |
1072 | - this->electronicTransitionDipoleMoments[groundState][groundState]); | |
1073 | - } | |
1074 | - } | |
1075 | - | |
1076 | 1058 | // transition dipole moments between excited states |
1077 | 1059 | for(int k=0; k<Parameters::GetInstance()->GetNumberExcitedStatesCIS(); k++){ |
1078 | 1060 | int departureExcitedState = k+1; // (k+1)-th excited state |
1079 | - for(int l=0; l<Parameters::GetInstance()->GetNumberExcitedStatesCIS(); l++){ | |
1080 | - if(k != l){ | |
1081 | - int destinationExcitedState = l+1; // (l+1)-th excited state | |
1082 | - for(int axis=0; axis<CartesianType_end; axis++){ | |
1083 | - this->electronicTransitionDipoleMoments[destinationExcitedState][departureExcitedState][axis] | |
1084 | - = this->GetElectronicTransitionDipoleMoment(destinationExcitedState, | |
1085 | - departureExcitedState, | |
1086 | - static_cast<CartesianType>(axis), | |
1087 | - this->fockMatrix, | |
1088 | - this->matrixCIS, | |
1089 | - this->cartesianMatrix, | |
1090 | - *this->molecule, | |
1091 | - this->orbitalElectronPopulation, | |
1092 | - this->overlapAOs, | |
1093 | - this->electronicTransitionDipoleMoments[groundState][groundState]); | |
1094 | - } | |
1061 | + for(int l=k+1; l<Parameters::GetInstance()->GetNumberExcitedStatesCIS(); l++){ | |
1062 | + int destinationExcitedState = l+1; // (l+1)-th excited state | |
1063 | + for(int axis=0; axis<CartesianType_end; axis++){ | |
1064 | + this->electronicTransitionDipoleMoments[destinationExcitedState][departureExcitedState][axis] | |
1065 | + = this->GetElectronicTransitionDipoleMoment(destinationExcitedState, | |
1066 | + departureExcitedState, | |
1067 | + static_cast<CartesianType>(axis), | |
1068 | + this->fockMatrix, | |
1069 | + this->matrixCIS, | |
1070 | + this->cartesianMatrix, | |
1071 | + *this->molecule, | |
1072 | + this->orbitalElectronPopulation, | |
1073 | + this->overlapAOs, | |
1074 | + this->electronicTransitionDipoleMoments[groundState][groundState]); | |
1075 | + } | |
1076 | + } | |
1077 | + } | |
1078 | + for(int k=0; k<Parameters::GetInstance()->GetNumberExcitedStatesCIS()+1; k++){ | |
1079 | + for(int l=k+1; l<Parameters::GetInstance()->GetNumberExcitedStatesCIS()+1; l++){ | |
1080 | + for(int axis=0; axis<CartesianType_end; axis++){ | |
1081 | + this->electronicTransitionDipoleMoments[k][l][axis] | |
1082 | + = this->electronicTransitionDipoleMoments[l][k][axis]; | |
1095 | 1083 | } |
1096 | 1084 | } |
1097 | 1085 | } |
1098 | 1086 | } |
1099 | - | |
1100 | 1087 | } |
1101 | 1088 | |
1102 | 1089 | double ZindoS::GetElectronicTransitionDipoleMoment(int to, int from, CartesianType axis, |
@@ -1109,7 +1096,7 @@ double ZindoS::GetElectronicTransitionDipoleMoment(int to, int from, CartesianTy | ||
1109 | 1096 | double const* groundStateDipole) const{ |
1110 | 1097 | double value = 0.0; |
1111 | 1098 | int groundState = 0; |
1112 | - | |
1099 | + stringstream ompErrors; | |
1113 | 1100 | if(Parameters::GetInstance()->GetNumberExcitedStatesCIS() < from || |
1114 | 1101 | Parameters::GetInstance()->GetNumberExcitedStatesCIS() < to ){ |
1115 | 1102 | stringstream ss; |
@@ -1120,73 +1107,123 @@ double ZindoS::GetElectronicTransitionDipoleMoment(int to, int from, CartesianTy | ||
1120 | 1107 | throw MolDSException(ss.str()); |
1121 | 1108 | } |
1122 | 1109 | |
1123 | - if(from != groundState && to != groundState && from != to){ | |
1124 | - // transition dipole moment between excited states | |
1125 | - for(int l=0; l<this->matrixCISdimension; l++){ | |
1126 | - double temp = 0.0; | |
1127 | - // single excitation from I-th (occupied)MO to A-th (virtual)MO | |
1128 | - int moI = this->GetActiveOccIndex(molecule, l); | |
1129 | - int moA = this->GetActiveVirIndex(molecule, l); | |
1130 | - for(int mu=0; mu<molecule.GetTotalNumberAOs(); mu++){ | |
1131 | - for(int nu=0; nu<molecule.GetTotalNumberAOs(); nu++){ | |
1132 | - temp += (-1.0*fockMatrix[moI][mu]*fockMatrix[moI][nu] + fockMatrix[moA][mu]*fockMatrix[moA][nu]) | |
1133 | - *(cartesianMatrix[mu][nu][axis] - molecule.GetXyzCOC()[axis]*overlapAOs[mu][nu]); | |
1110 | + if(from != to){ | |
1111 | + if(from != groundState && to != groundState){ | |
1112 | + // transition dipole moment between different excited states | |
1113 | +#pragma omp parallel for reduction(+:value) schedule(auto) | |
1114 | + for(int l=0; l<this->matrixCISdimension; l++){ | |
1115 | + try{ | |
1116 | + double temp = 0.0; | |
1117 | + // single excitation from I-th (occupied)MO to A-th (virtual)MO | |
1118 | + int moI = this->GetActiveOccIndex(molecule, l); | |
1119 | + int moA = this->GetActiveVirIndex(molecule, l); | |
1120 | + for(int mu=0; mu<molecule.GetTotalNumberAOs(); mu++){ | |
1121 | + for(int nu=0; nu<molecule.GetTotalNumberAOs(); nu++){ | |
1122 | + temp += (-1.0*fockMatrix[moI][mu]*fockMatrix[moI][nu] + fockMatrix[moA][mu]*fockMatrix[moA][nu]) | |
1123 | + *(cartesianMatrix[mu][nu][axis] - molecule.GetXyzCOC()[axis]*overlapAOs[mu][nu]); | |
1124 | + } | |
1125 | + } | |
1126 | + value += matrixCIS[from-1][l]*matrixCIS[to-1][l]*temp; | |
1134 | 1127 | } |
1128 | + catch(MolDSException ex){ | |
1129 | +#pragma omp critical | |
1130 | + ompErrors << ex.what() << endl ; | |
1131 | + } | |
1132 | + } | |
1133 | + // Exception throwing for omp-region | |
1134 | + if(!ompErrors.str().empty()){ | |
1135 | + throw MolDSException(ompErrors.str()); | |
1135 | 1136 | } |
1136 | - value += matrixCIS[from-1][l]*matrixCIS[to-1][l]*temp; | |
1137 | + return value; | |
1137 | 1138 | } |
1138 | - } | |
1139 | - else if(from == groundState && to != groundState){ | |
1140 | - // transition dipole moment from the ground to excited states | |
1141 | - for(int l=0; l<this->matrixCISdimension; l++){ | |
1142 | - double temp = 0.0; | |
1143 | - // single excitation from I-th (occupied)MO to A-th (virtual)MO | |
1144 | - int moI = this->GetActiveOccIndex(molecule, l); | |
1145 | - int moA = this->GetActiveVirIndex(molecule, l); | |
1146 | - for(int mu=0; mu<molecule.GetTotalNumberAOs(); mu++){ | |
1147 | - for(int nu=0; nu<molecule.GetTotalNumberAOs(); nu++){ | |
1148 | - temp += fockMatrix[moA][mu] | |
1149 | - *(cartesianMatrix[mu][nu][axis] - molecule.GetXyzCOC()[axis]*overlapAOs[mu][nu]) | |
1150 | - *fockMatrix[moI][nu]; | |
1139 | + else if(from == groundState && to != groundState){ | |
1140 | + // transition dipole moment from the ground to excited states | |
1141 | +#pragma omp parallel for reduction(+:value) schedule(auto) | |
1142 | + for(int l=0; l<this->matrixCISdimension; l++){ | |
1143 | + try{ | |
1144 | + double temp = 0.0; | |
1145 | + // single excitation from I-th (occupied)MO to A-th (virtual)MO | |
1146 | + int moI = this->GetActiveOccIndex(molecule, l); | |
1147 | + int moA = this->GetActiveVirIndex(molecule, l); | |
1148 | + for(int mu=0; mu<molecule.GetTotalNumberAOs(); mu++){ | |
1149 | + for(int nu=0; nu<molecule.GetTotalNumberAOs(); nu++){ | |
1150 | + temp += fockMatrix[moA][mu] | |
1151 | + *(cartesianMatrix[mu][nu][axis] - molecule.GetXyzCOC()[axis]*overlapAOs[mu][nu]) | |
1152 | + *fockMatrix[moI][nu]; | |
1153 | + } | |
1154 | + } | |
1155 | + value += this->matrixCIS[to-1][l]*sqrt(2.0)*temp; | |
1151 | 1156 | } |
1157 | + catch(MolDSException ex){ | |
1158 | +#pragma omp critical | |
1159 | + ompErrors << ex.what() << endl ; | |
1160 | + } | |
1161 | + } | |
1162 | + // Exception throwing for omp-region | |
1163 | + if(!ompErrors.str().empty()){ | |
1164 | + throw MolDSException(ompErrors.str()); | |
1152 | 1165 | } |
1153 | - value += this->matrixCIS[to-1][l]*sqrt(2.0)*temp; | |
1166 | + return value; | |
1154 | 1167 | } |
1155 | - } | |
1156 | - else if(from != groundState && to == groundState){ | |
1157 | - // transition dipole moment from the excited to ground states | |
1158 | - for(int l=0; l<this->matrixCISdimension; l++){ | |
1159 | - double temp = 0.0; | |
1160 | - // single excitation from I-th (occupied)MO to A-th (virtual)MO | |
1161 | - int moI = this->GetActiveOccIndex(molecule, l); | |
1162 | - int moA = this->GetActiveVirIndex(molecule, l); | |
1163 | - for(int mu=0; mu<molecule.GetTotalNumberAOs(); mu++){ | |
1164 | - for(int nu=0; nu<molecule.GetTotalNumberAOs(); nu++){ | |
1165 | - temp += fockMatrix[moI][mu] | |
1166 | - *(cartesianMatrix[mu][nu][axis] - molecule.GetXyzCOC()[axis]*overlapAOs[mu][nu]) | |
1167 | - *fockMatrix[moA][nu]; | |
1168 | + else if(from != groundState && to == groundState){ | |
1169 | + // transition dipole moment from the excited to ground states | |
1170 | +#pragma omp parallel for reduction(+:value) schedule(auto) | |
1171 | + for(int l=0; l<this->matrixCISdimension; l++){ | |
1172 | + try{ | |
1173 | + double temp = 0.0; | |
1174 | + // single excitation from I-th (occupied)MO to A-th (virtual)MO | |
1175 | + int moI = this->GetActiveOccIndex(molecule, l); | |
1176 | + int moA = this->GetActiveVirIndex(molecule, l); | |
1177 | + for(int mu=0; mu<molecule.GetTotalNumberAOs(); mu++){ | |
1178 | + for(int nu=0; nu<molecule.GetTotalNumberAOs(); nu++){ | |
1179 | + temp += fockMatrix[moI][mu] | |
1180 | + *(cartesianMatrix[mu][nu][axis] - molecule.GetXyzCOC()[axis]*overlapAOs[mu][nu]) | |
1181 | + *fockMatrix[moA][nu]; | |
1182 | + } | |
1183 | + } | |
1184 | + value += matrixCIS[from-1][l]*sqrt(2.0)*temp; | |
1185 | + } | |
1186 | + catch(MolDSException ex){ | |
1187 | +#pragma omp critical | |
1188 | + ompErrors << ex.what() << endl ; | |
1168 | 1189 | } |
1169 | 1190 | } |
1170 | - value += matrixCIS[from-1][l]*sqrt(2.0)*temp; | |
1191 | + // Exception throwing for omp-region | |
1192 | + if(!ompErrors.str().empty()){ | |
1193 | + throw MolDSException(ompErrors.str()); | |
1194 | + } | |
1195 | + return value; | |
1171 | 1196 | } |
1172 | 1197 | } |
1173 | - else if(from == to){ | |
1198 | + else{ | |
1174 | 1199 | if(from != groundState){ |
1175 | 1200 | // dipole moment of the excited state. It is needed that the dipole of ground state has been already calculated!! |
1201 | +#pragma omp parallel for reduction(+:value) schedule(auto) | |
1176 | 1202 | for(int l=0; l<this->matrixCISdimension; l++){ |
1177 | - double temp = 0.0; | |
1178 | - // single excitation from I-th (occupied)MO to A-th (virtual)MO | |
1179 | - int moI = this->GetActiveOccIndex(molecule, l); | |
1180 | - int moA = this->GetActiveVirIndex(molecule, l); | |
1181 | - for(int mu=0; mu<molecule.GetTotalNumberAOs(); mu++){ | |
1182 | - for(int nu=0; nu<molecule.GetTotalNumberAOs(); nu++){ | |
1183 | - temp += (-1.0*fockMatrix[moI][mu]*fockMatrix[moI][nu] + fockMatrix[moA][mu]*fockMatrix[moA][nu]) | |
1184 | - *(cartesianMatrix[mu][nu][axis] - molecule.GetXyzCOC()[axis]*overlapAOs[mu][nu]); | |
1203 | + try{ | |
1204 | + double temp = 0.0; | |
1205 | + // single excitation from I-th (occupied)MO to A-th (virtual)MO | |
1206 | + int moI = this->GetActiveOccIndex(molecule, l); | |
1207 | + int moA = this->GetActiveVirIndex(molecule, l); | |
1208 | + for(int mu=0; mu<molecule.GetTotalNumberAOs(); mu++){ | |
1209 | + for(int nu=0; nu<molecule.GetTotalNumberAOs(); nu++){ | |
1210 | + temp += (-1.0*fockMatrix[moI][mu]*fockMatrix[moI][nu] + fockMatrix[moA][mu]*fockMatrix[moA][nu]) | |
1211 | + *(cartesianMatrix[mu][nu][axis] - molecule.GetXyzCOC()[axis]*overlapAOs[mu][nu]); | |
1212 | + } | |
1185 | 1213 | } |
1214 | + value += matrixCIS[from-1][l]*matrixCIS[to-1][l]*temp; | |
1215 | + } | |
1216 | + catch(MolDSException ex){ | |
1217 | +#pragma omp critical | |
1218 | + ompErrors << ex.what() << endl ; | |
1186 | 1219 | } |
1187 | - value += matrixCIS[from-1][l]*matrixCIS[to-1][l]*temp; | |
1220 | + } | |
1221 | + // Exception throwing for omp-region | |
1222 | + if(!ompErrors.str().empty()){ | |
1223 | + throw MolDSException(ompErrors.str()); | |
1188 | 1224 | } |
1189 | 1225 | value += groundStateDipole[axis]; |
1226 | + return value; | |
1190 | 1227 | } |
1191 | 1228 | else{ |
1192 | 1229 | // dipole moment of the ground state |
@@ -1200,10 +1237,9 @@ double ZindoS::GetElectronicTransitionDipoleMoment(int to, int from, CartesianTy | ||
1200 | 1237 | orbitalElectronPopulation, |
1201 | 1238 | overlapAOs, |
1202 | 1239 | NULL); |
1203 | - } | |
1240 | + return value; | |
1241 | + } | |
1204 | 1242 | } |
1205 | - | |
1206 | - return value; | |
1207 | 1243 | } |
1208 | 1244 | |
1209 | 1245 | void ZindoS::CalcFreeExcitonEnergies(double** freeExcitonEnergiesCIS, |
@@ -1368,7 +1404,7 @@ void ZindoS::OutputCISTransitionDipole() const{ | ||
1368 | 1404 | break; |
1369 | 1405 | } |
1370 | 1406 | for(int to=0; to<=Parameters::GetInstance()->GetNumberExcitedStatesCIS(); to++){ |
1371 | - if(from != to){ | |
1407 | + if(from < to){ | |
1372 | 1408 | double magnitude = 0.0; |
1373 | 1409 | double temp = 0.0; |
1374 | 1410 | temp += pow(this->electronicTransitionDipoleMoments[to][from][XAxis],2.0); |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2012/11/13(Thu.) 17:34:49 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2012/11/16(Fri.) 19:2:0 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -120,13 +120,13 @@ SCF iter=8: RMS density=0.000000782384958 | ||
120 | 120 | Mulliken charge: 6 H 1.000000e+00 1.599949e-02 |
121 | 121 | Mulliken charge: 7 H 1.000000e+00 2.221343e-02 |
122 | 122 | |
123 | - Elapsed time(omp) for the SCF = 0.028855[s]. | |
123 | + Elapsed time(omp) for the SCF = 0.029783[s]. | |
124 | 124 | ********** DONE: ZINDO/S-SCF ********** |
125 | 125 | |
126 | 126 | |
127 | 127 | ********** START: ZINDO/S-CIS ********** |
128 | 128 | ----------- START: Calculation of the CIS matrix ----------- |
129 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.038896[s]. | |
129 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.039453[s]. | |
130 | 130 | ----------- DONE: Calculation of the CIS matrix ----------- |
131 | 131 | |
132 | 132 | ====== START: Davidson-CIS ===== |
@@ -230,31 +230,16 @@ SCF iter=8: RMS density=0.000000782384958 | ||
230 | 230 | Transition dipole moment: 0 -> 3 -4.760207e-03 -9.783415e-03 1.729644e-03 1.101664e-02 -1.209924e-02 -2.486696e-02 4.396316e-03 2.800152e-02 |
231 | 231 | Transition dipole moment: 0 -> 4 -1.355570e-03 3.713935e-02 -9.550541e-03 3.837162e-02 -3.445515e-03 9.439882e-02 -2.427506e-02 9.753096e-02 |
232 | 232 | Transition dipole moment: 0 -> 5 7.519043e-01 -6.411580e-02 -6.697375e-03 7.546627e-01 1.911150e+00 -1.629661e-01 -1.702303e-02 1.918162e+00 |
233 | - Transition dipole moment: 1 -> 0 1.816001e-02 2.201321e-02 6.006705e-01 6.013480e-01 4.615816e-02 5.595201e-02 1.526753e+00 1.528475e+00 | |
234 | 233 | Transition dipole moment: 1 -> 2 7.489835e-04 6.049696e-05 1.267055e-04 7.620304e-04 1.903726e-03 1.537680e-04 3.220532e-04 1.936889e-03 |
235 | 234 | Transition dipole moment: 1 -> 3 1.064007e-02 1.248323e-03 1.132448e-04 1.071365e-02 2.704436e-02 3.172920e-03 2.878397e-04 2.723138e-02 |
236 | 235 | Transition dipole moment: 1 -> 4 8.774829e-04 -2.512533e-05 3.522819e-05 8.785491e-04 2.230340e-03 -6.386223e-05 8.954114e-05 2.233050e-03 |
237 | 236 | Transition dipole moment: 1 -> 5 -6.146530e-04 -9.070209e-05 -3.638621e-05 6.223738e-04 -1.562292e-03 -2.305418e-04 -9.248455e-05 1.581917e-03 |
238 | - Transition dipole moment: 2 -> 0 7.633306e-02 6.006549e-01 -1.887103e-02 6.057798e-01 1.940193e-01 1.526713e+00 -4.796538e-02 1.539739e+00 | |
239 | - Transition dipole moment: 2 -> 1 7.489835e-04 6.049696e-05 1.267055e-04 7.620304e-04 1.903726e-03 1.537680e-04 3.220532e-04 1.936889e-03 | |
240 | 237 | Transition dipole moment: 2 -> 3 9.035761e-05 1.725885e-04 2.838938e-05 1.968686e-04 2.296662e-04 4.386763e-04 7.215863e-05 5.003901e-04 |
241 | 238 | Transition dipole moment: 2 -> 4 1.115456e-02 1.307112e-03 1.021250e-04 1.123134e-02 2.835206e-02 3.322349e-03 2.595758e-04 2.854724e-02 |
242 | 239 | Transition dipole moment: 2 -> 5 -1.687722e-03 -8.640472e-05 -1.786805e-04 1.699352e-03 -4.289763e-03 -2.196189e-04 -4.541606e-04 4.319324e-03 |
243 | - Transition dipole moment: 3 -> 0 -4.760207e-03 -9.783415e-03 1.729644e-03 1.101664e-02 -1.209924e-02 -2.486696e-02 4.396316e-03 2.800152e-02 | |
244 | - Transition dipole moment: 3 -> 1 1.064007e-02 1.248323e-03 1.132448e-04 1.071365e-02 2.704436e-02 3.172920e-03 2.878397e-04 2.723138e-02 | |
245 | - Transition dipole moment: 3 -> 2 9.035761e-05 1.725885e-04 2.838938e-05 1.968686e-04 2.296662e-04 4.386763e-04 7.215863e-05 5.003901e-04 | |
246 | 240 | Transition dipole moment: 3 -> 4 2.342630e-03 2.313172e-04 3.784791e-04 2.384254e-03 5.954372e-03 5.879497e-04 9.619980e-04 6.060171e-03 |
247 | 241 | Transition dipole moment: 3 -> 5 -4.960164e-04 -1.399762e-04 -5.797713e-05 5.186395e-04 -1.260748e-03 -3.557841e-04 -1.473632e-04 1.318250e-03 |
248 | - Transition dipole moment: 4 -> 0 -1.355570e-03 3.713935e-02 -9.550541e-03 3.837162e-02 -3.445515e-03 9.439882e-02 -2.427506e-02 9.753096e-02 | |
249 | - Transition dipole moment: 4 -> 1 8.774829e-04 -2.512533e-05 3.522819e-05 8.785491e-04 2.230340e-03 -6.386223e-05 8.954114e-05 2.233050e-03 | |
250 | - Transition dipole moment: 4 -> 2 1.115456e-02 1.307112e-03 1.021250e-04 1.123134e-02 2.835206e-02 3.322349e-03 2.595758e-04 2.854724e-02 | |
251 | - Transition dipole moment: 4 -> 3 2.342630e-03 2.313172e-04 3.784791e-04 2.384254e-03 5.954372e-03 5.879497e-04 9.619980e-04 6.060171e-03 | |
252 | 242 | Transition dipole moment: 4 -> 5 -3.150479e-04 2.429718e-04 -5.978991e-05 4.023248e-04 -8.007719e-04 6.175728e-04 -1.519708e-04 1.022608e-03 |
253 | - Transition dipole moment: 5 -> 0 7.519043e-01 -6.411580e-02 -6.697375e-03 7.546627e-01 1.911150e+00 -1.629661e-01 -1.702303e-02 1.918162e+00 | |
254 | - Transition dipole moment: 5 -> 1 -6.146530e-04 -9.070209e-05 -3.638621e-05 6.223738e-04 -1.562292e-03 -2.305418e-04 -9.248455e-05 1.581917e-03 | |
255 | - Transition dipole moment: 5 -> 2 -1.687722e-03 -8.640472e-05 -1.786805e-04 1.699352e-03 -4.289763e-03 -2.196189e-04 -4.541606e-04 4.319324e-03 | |
256 | - Transition dipole moment: 5 -> 3 -4.960164e-04 -1.399762e-04 -5.797713e-05 5.186395e-04 -1.260748e-03 -3.557841e-04 -1.473632e-04 1.318250e-03 | |
257 | - Transition dipole moment: 5 -> 4 -3.150479e-04 2.429718e-04 -5.978991e-05 4.023248e-04 -8.007719e-04 6.175728e-04 -1.519708e-04 1.022608e-03 | |
258 | 243 | |
259 | 244 | Free exciton (Ef) and exciton binding (Eb) energies: |
260 | 245 | | i-th | Ef[a.u.] | Ef[eV] | Eb[a.u.] | Eb[eV] | |
@@ -264,7 +249,7 @@ SCF iter=8: RMS density=0.000000782384958 | ||
264 | 249 | Ef and Eb: 4 6.686693e-01 1.819556e+01 -2.117335e-01 -5.761607e+00 |
265 | 250 | Ef and Eb: 5 7.082086e-01 1.927149e+01 -2.094630e-01 -5.699823e+00 |
266 | 251 | |
267 | - Elapsed time(omp) for the CIS = 0.167860[s]. | |
252 | + Elapsed time(omp) for the CIS = 0.161114[s]. | |
268 | 253 | ********** DONE: ZINDO/S-CIS ********** |
269 | 254 | |
270 | 255 |
@@ -274,9 +259,9 @@ SCF iter=8: RMS density=0.000000782384958 | ||
274 | 259 | |
275 | 260 | |
276 | 261 | >>>>> The MolDS finished normally! <<<<< |
277 | - >>>>> CPU time: 0.21[s]. <<<<< | |
278 | - >>>>> Elapsed time: 0[s]. <<<<< | |
279 | - >>>>> Elapsed time(OMP): 0.202021[s]. <<<<< | |
262 | + >>>>> CPU time: 0.2[s]. <<<<< | |
263 | + >>>>> Elapsed time: 1[s]. <<<<< | |
264 | + >>>>> Elapsed time(OMP): 0.196613[s]. <<<<< | |
280 | 265 | >>>>> See you. <<<<< |
281 | 266 | |
282 | 267 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2012/11/13(Thu.) 17:34:47 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2012/11/16(Fri.) 19:2:14 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -116,13 +116,13 @@ SCF iter=8: RMS density=0.000000782384958 | ||
116 | 116 | Mulliken charge: 6 H 1.000000e+00 1.599949e-02 |
117 | 117 | Mulliken charge: 7 H 1.000000e+00 2.221343e-02 |
118 | 118 | |
119 | - Elapsed time(omp) for the SCF = 0.027062[s]. | |
119 | + Elapsed time(omp) for the SCF = 0.034192[s]. | |
120 | 120 | ********** DONE: ZINDO/S-SCF ********** |
121 | 121 | |
122 | 122 | |
123 | 123 | ********** START: ZINDO/S-CIS ********** |
124 | 124 | ----------- START: Calculation of the CIS matrix ----------- |
125 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.038264[s]. | |
125 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.038726[s]. | |
126 | 126 | ----------- DONE: Calculation of the CIS matrix ----------- |
127 | 127 | |
128 | 128 | ====== START: Direct-CIS ===== |
@@ -335,7 +335,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
335 | 335 | Transition dipole moment: 0 -> 47 3.807997e-03 6.882146e-03 2.101270e-02 2.243654e-02 9.678966e-03 1.749267e-02 5.340895e-02 5.702800e-02 |
336 | 336 | Transition dipole moment: 0 -> 48 1.949514e-02 -5.988460e-02 7.539103e-04 6.298249e-02 4.955172e-02 -1.522115e-01 1.916249e-03 1.600856e-01 |
337 | 337 | Transition dipole moment: 0 -> 49 9.910436e-02 9.947209e-03 3.077522e-03 9.964985e-02 2.518982e-01 2.528329e-02 7.822282e-03 2.532847e-01 |
338 | - Transition dipole moment: 1 -> 0 1.816002e-02 2.201332e-02 6.006703e-01 6.013478e-01 4.615818e-02 5.595228e-02 1.526752e+00 1.528474e+00 | |
339 | 338 | Transition dipole moment: 1 -> 2 7.489625e-04 6.049605e-05 1.267051e-04 7.620097e-04 1.903673e-03 1.537656e-04 3.220524e-04 1.936836e-03 |
340 | 339 | Transition dipole moment: 1 -> 3 1.064006e-02 1.248322e-03 1.132443e-04 1.071364e-02 2.704435e-02 3.172920e-03 2.878383e-04 2.723136e-02 |
341 | 340 | Transition dipole moment: 1 -> 4 8.775006e-04 -2.512396e-05 3.522836e-05 8.785667e-04 2.230384e-03 -6.385875e-05 8.954157e-05 2.233094e-03 |
@@ -384,8 +383,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
384 | 383 | Transition dipole moment: 1 -> 47 4.549280e-04 1.006283e-04 2.130325e-04 5.123167e-04 1.156312e-03 2.557716e-04 5.414748e-04 1.302179e-03 |
385 | 384 | Transition dipole moment: 1 -> 48 1.257560e-04 -2.475183e-04 2.339400e-05 2.786165e-04 3.196400e-04 -6.291288e-04 5.946162e-05 7.081726e-04 |
386 | 385 | Transition dipole moment: 1 -> 49 1.801915e-04 4.923237e-05 -1.583309e-05 1.874660e-04 4.580013e-04 1.251362e-04 -4.024371e-05 4.764912e-04 |
387 | - Transition dipole moment: 2 -> 0 7.633262e-02 6.006559e-01 -1.887116e-02 6.057807e-01 1.940182e-01 1.526715e+00 -4.796571e-02 1.539741e+00 | |
388 | - Transition dipole moment: 2 -> 1 7.489625e-04 6.049605e-05 1.267051e-04 7.620097e-04 1.903673e-03 1.537656e-04 3.220524e-04 1.936836e-03 | |
389 | 386 | Transition dipole moment: 2 -> 3 9.035643e-05 1.725890e-04 2.839026e-05 1.968686e-04 2.296632e-04 4.386776e-04 7.216087e-05 5.003903e-04 |
390 | 387 | Transition dipole moment: 2 -> 4 1.115453e-02 1.307110e-03 1.021247e-04 1.123131e-02 2.835198e-02 3.322342e-03 2.595750e-04 2.854716e-02 |
391 | 388 | Transition dipole moment: 2 -> 5 -1.687711e-03 -8.640690e-05 -1.786792e-04 1.699341e-03 -4.289735e-03 -2.196245e-04 -4.541572e-04 4.319296e-03 |
@@ -433,9 +430,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
433 | 430 | Transition dipole moment: 2 -> 47 -6.078374e-03 1.167728e-03 -6.257570e-05 6.189841e-03 -1.544969e-02 2.968068e-03 -1.590516e-04 1.573301e-02 |
434 | 431 | Transition dipole moment: 2 -> 48 5.256128e-03 -1.741794e-03 2.150734e-04 5.541388e-03 1.335975e-02 -4.427199e-03 5.466621e-04 1.408481e-02 |
435 | 432 | Transition dipole moment: 2 -> 49 3.362919e-04 -3.257288e-05 2.979962e-05 3.391773e-04 8.547689e-04 -8.279201e-05 7.574310e-05 8.621029e-04 |
436 | - Transition dipole moment: 3 -> 0 -4.760170e-03 -9.783486e-03 1.729551e-03 1.101668e-02 -1.209915e-02 -2.486715e-02 4.396082e-03 2.800161e-02 | |
437 | - Transition dipole moment: 3 -> 1 1.064006e-02 1.248322e-03 1.132443e-04 1.071364e-02 2.704435e-02 3.172920e-03 2.878383e-04 2.723136e-02 | |
438 | - Transition dipole moment: 3 -> 2 9.035643e-05 1.725890e-04 2.839026e-05 1.968686e-04 2.296632e-04 4.386776e-04 7.216087e-05 5.003903e-04 | |
439 | 433 | Transition dipole moment: 3 -> 4 2.342634e-03 2.313165e-04 3.784783e-04 2.384258e-03 5.954382e-03 5.879479e-04 9.619960e-04 6.060180e-03 |
440 | 434 | Transition dipole moment: 3 -> 5 -4.960388e-04 -1.399761e-04 -5.797483e-05 5.186607e-04 -1.260805e-03 -3.557839e-04 -1.473574e-04 1.318304e-03 |
441 | 435 | Transition dipole moment: 3 -> 6 -2.503674e-03 -7.714260e-04 -8.003590e-05 2.621047e-03 -6.363706e-03 -1.960770e-03 -2.034310e-04 6.662039e-03 |
@@ -482,10 +476,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
482 | 476 | Transition dipole moment: 3 -> 47 -2.692752e-03 -2.844525e-04 2.673542e-05 2.707867e-03 -6.844295e-03 -7.230063e-04 6.795466e-05 6.882713e-03 |
483 | 477 | Transition dipole moment: 3 -> 48 1.370888e-04 -1.617691e-04 4.015640e-05 2.158127e-04 3.484450e-04 -4.111760e-04 1.020674e-04 5.485412e-04 |
484 | 478 | Transition dipole moment: 3 -> 49 -1.967268e-04 -2.258216e-05 -2.693597e-05 1.998423e-04 -5.000298e-04 -5.739813e-05 -6.846442e-05 5.079485e-04 |
485 | - Transition dipole moment: 4 -> 0 -1.355454e-03 3.713920e-02 -9.550635e-03 3.837150e-02 -3.445222e-03 9.439846e-02 -2.427530e-02 9.753066e-02 | |
486 | - Transition dipole moment: 4 -> 1 8.775006e-04 -2.512396e-05 3.522836e-05 8.785667e-04 2.230384e-03 -6.385875e-05 8.954157e-05 2.233094e-03 | |
487 | - Transition dipole moment: 4 -> 2 1.115453e-02 1.307110e-03 1.021247e-04 1.123131e-02 2.835198e-02 3.322342e-03 2.595750e-04 2.854716e-02 | |
488 | - Transition dipole moment: 4 -> 3 2.342634e-03 2.313165e-04 3.784783e-04 2.384258e-03 5.954382e-03 5.879479e-04 9.619960e-04 6.060180e-03 | |
489 | 479 | Transition dipole moment: 4 -> 5 -3.150512e-04 2.429717e-04 -5.978932e-05 4.023273e-04 -8.007803e-04 6.175725e-04 -1.519693e-04 1.022614e-03 |
490 | 480 | Transition dipole moment: 4 -> 6 2.372581e-03 -9.582407e-04 -6.798412e-04 2.647556e-03 6.030502e-03 -2.435605e-03 -1.727984e-03 6.729417e-03 |
491 | 481 | Transition dipole moment: 4 -> 7 8.780087e-03 2.578373e-03 3.404757e-04 9.157175e-03 2.231676e-02 6.553571e-03 8.654031e-04 2.327522e-02 |
@@ -531,11 +521,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
531 | 521 | Transition dipole moment: 4 -> 47 5.711446e-03 -3.305068e-04 -1.776778e-04 5.723759e-03 1.451705e-02 -8.400646e-04 -4.516121e-04 1.454835e-02 |
532 | 522 | Transition dipole moment: 4 -> 48 6.658857e-03 -7.901908e-04 9.727095e-06 6.705585e-03 1.692513e-02 -2.008465e-03 2.472381e-05 1.704390e-02 |
533 | 523 | Transition dipole moment: 4 -> 49 -1.827977e-03 -5.520036e-04 -2.521509e-06 1.909506e-03 -4.646254e-03 -1.403054e-03 -6.409039e-06 4.853481e-03 |
534 | - Transition dipole moment: 5 -> 0 7.519039e-01 -6.411584e-02 -6.697213e-03 7.546623e-01 1.911150e+00 -1.629662e-01 -1.702262e-02 1.918161e+00 | |
535 | - Transition dipole moment: 5 -> 1 -6.146886e-04 -9.070818e-05 -3.638647e-05 6.224098e-04 -1.562383e-03 -2.305572e-04 -9.248520e-05 1.582008e-03 | |
536 | - Transition dipole moment: 5 -> 2 -1.687711e-03 -8.640690e-05 -1.786792e-04 1.699341e-03 -4.289735e-03 -2.196245e-04 -4.541572e-04 4.319296e-03 | |
537 | - Transition dipole moment: 5 -> 3 -4.960388e-04 -1.399761e-04 -5.797483e-05 5.186607e-04 -1.260805e-03 -3.557839e-04 -1.473574e-04 1.318304e-03 | |
538 | - Transition dipole moment: 5 -> 4 -3.150512e-04 2.429717e-04 -5.978932e-05 4.023273e-04 -8.007803e-04 6.175725e-04 -1.519693e-04 1.022614e-03 | |
539 | 524 | Transition dipole moment: 5 -> 6 3.071687e-03 -1.625222e-04 2.727847e-05 3.076105e-03 7.807452e-03 -4.130903e-04 6.933497e-05 7.818680e-03 |
540 | 525 | Transition dipole moment: 5 -> 7 -3.833264e-04 -5.614147e-04 7.489933e-05 6.839120e-04 -9.743188e-04 -1.426974e-03 1.903751e-04 1.738331e-03 |
541 | 526 | Transition dipole moment: 5 -> 8 5.067265e-05 -9.865872e-04 3.090472e-04 1.035100e-03 1.287970e-04 -2.507655e-03 7.855197e-04 2.630962e-03 |
@@ -580,12 +565,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
580 | 565 | Transition dipole moment: 5 -> 47 1.903176e-04 -1.131221e-05 -1.921890e-06 1.906631e-04 4.837391e-04 -2.875278e-05 -4.884957e-06 4.846174e-04 |
581 | 566 | Transition dipole moment: 5 -> 48 -1.566927e-04 7.320128e-06 -1.502555e-05 1.575816e-04 -3.982733e-04 1.860591e-05 -3.819114e-05 4.005326e-04 |
582 | 567 | Transition dipole moment: 5 -> 49 9.162735e-04 -6.531265e-04 -2.127444e-04 1.145160e-03 2.328935e-03 -1.660082e-03 -5.407425e-04 2.910707e-03 |
583 | - Transition dipole moment: 6 -> 0 7.852386e-02 5.780461e-03 8.781026e-03 7.922447e-02 1.995878e-01 1.469247e-02 2.231915e-02 2.013686e-01 | |
584 | - Transition dipole moment: 6 -> 1 1.120180e-03 2.033425e-04 1.292067e-04 1.145795e-03 2.847214e-03 5.168452e-04 3.284107e-04 2.912320e-03 | |
585 | - Transition dipole moment: 6 -> 2 1.055143e-02 3.137651e-03 -1.172783e-05 1.100807e-02 2.681907e-02 7.975116e-03 -2.980918e-05 2.797974e-02 | |
586 | - Transition dipole moment: 6 -> 3 -2.503674e-03 -7.714260e-04 -8.003590e-05 2.621047e-03 -6.363706e-03 -1.960770e-03 -2.034310e-04 6.662039e-03 | |
587 | - Transition dipole moment: 6 -> 4 2.372581e-03 -9.582407e-04 -6.798412e-04 2.647556e-03 6.030502e-03 -2.435605e-03 -1.727984e-03 6.729417e-03 | |
588 | - Transition dipole moment: 6 -> 5 3.071687e-03 -1.625222e-04 2.727847e-05 3.076105e-03 7.807452e-03 -4.130903e-04 6.933497e-05 7.818680e-03 | |
589 | 568 | Transition dipole moment: 6 -> 7 3.865539e-03 4.536904e-04 2.316986e-04 3.898963e-03 9.825223e-03 1.153166e-03 5.889192e-04 9.910178e-03 |
590 | 569 | Transition dipole moment: 6 -> 8 -4.948882e-03 7.035937e-04 1.892145e-05 4.998683e-03 -1.257881e-02 1.788357e-03 4.809354e-05 1.270539e-02 |
591 | 570 | Transition dipole moment: 6 -> 9 -2.828883e-03 -1.067360e-02 -3.082387e-03 1.146427e-02 -7.190306e-03 -2.712960e-02 -7.834648e-03 2.913928e-02 |
@@ -629,13 +608,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
629 | 608 | Transition dipole moment: 6 -> 47 -1.696666e-03 1.369078e-04 9.177833e-05 1.704653e-03 -4.312496e-03 3.479851e-04 2.332773e-04 4.332797e-03 |
630 | 609 | Transition dipole moment: 6 -> 48 -3.105568e-04 4.908838e-04 2.070976e-05 5.812411e-04 -7.893568e-04 1.247702e-03 5.263896e-05 1.477368e-03 |
631 | 610 | Transition dipole moment: 6 -> 49 -4.403100e-03 -4.771820e-04 -4.128624e-05 4.429074e-03 -1.119157e-02 -1.212876e-03 -1.049392e-04 1.125759e-02 |
632 | - Transition dipole moment: 7 -> 0 -1.421569e-03 -1.832918e-02 3.370739e-02 3.839490e-02 -3.613270e-03 -4.658815e-02 8.567566e-02 9.759011e-02 | |
633 | - Transition dipole moment: 7 -> 1 3.056183e-02 9.071993e-03 1.489676e-03 3.191466e-02 7.768043e-02 2.305871e-02 3.786379e-03 8.111899e-02 | |
634 | - Transition dipole moment: 7 -> 2 -3.345014e-03 -1.246075e-03 -6.606064e-04 3.630182e-03 -8.502180e-03 -3.167207e-03 -1.679094e-03 9.227005e-03 | |
635 | - Transition dipole moment: 7 -> 3 -8.855395e-03 -7.865908e-03 -3.956326e-03 1.248772e-02 -2.250817e-02 -1.999315e-02 -1.005598e-02 3.174061e-02 | |
636 | - Transition dipole moment: 7 -> 4 8.780087e-03 2.578373e-03 3.404757e-04 9.157175e-03 2.231676e-02 6.553571e-03 8.654031e-04 2.327522e-02 | |
637 | - Transition dipole moment: 7 -> 5 -3.833264e-04 -5.614147e-04 7.489933e-05 6.839120e-04 -9.743188e-04 -1.426974e-03 1.903751e-04 1.738331e-03 | |
638 | - Transition dipole moment: 7 -> 6 3.865539e-03 4.536904e-04 2.316986e-04 3.898963e-03 9.825223e-03 1.153166e-03 5.889192e-04 9.910178e-03 | |
639 | 611 | Transition dipole moment: 7 -> 8 2.377857e-01 4.070678e-02 2.825160e-03 2.412614e-01 6.043911e-01 1.034663e-01 7.180842e-03 6.132255e-01 |
640 | 612 | Transition dipole moment: 7 -> 9 3.113012e-02 1.590869e-02 3.222474e-03 3.510777e-02 7.912490e-02 4.043585e-02 8.190714e-03 8.923506e-02 |
641 | 613 | Transition dipole moment: 7 -> 10 1.016160e-02 6.395972e-02 2.749724e-02 7.035767e-02 2.582821e-02 1.625694e-01 6.989104e-02 1.788314e-01 |
@@ -678,14 +650,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
678 | 650 | Transition dipole moment: 7 -> 47 -1.056067e-03 -4.852977e-04 -3.867813e-05 1.162879e-03 -2.684255e-03 -1.233504e-03 -9.831001e-05 2.955744e-03 |
679 | 651 | Transition dipole moment: 7 -> 48 -6.624316e-04 -1.838834e-04 -1.095042e-04 6.961464e-04 -1.683733e-03 -4.673850e-04 -2.783319e-04 1.769428e-03 |
680 | 652 | Transition dipole moment: 7 -> 49 -4.909681e-04 1.784929e-05 1.207181e-06 4.912939e-04 -1.247917e-03 4.536838e-05 3.068349e-06 1.248745e-03 |
681 | - Transition dipole moment: 8 -> 0 -1.173311e-03 -2.692580e-03 7.414755e-04 3.029263e-03 -2.982259e-03 -6.843858e-03 1.884643e-03 7.699619e-03 | |
682 | - Transition dipole moment: 8 -> 1 -1.775681e-02 5.446401e-03 -3.904441e-03 1.897926e-02 -4.513331e-02 1.384337e-02 -9.924102e-03 4.824046e-02 | |
683 | - Transition dipole moment: 8 -> 2 9.016918e-03 2.107853e-03 4.475568e-05 9.260122e-03 2.291872e-02 5.357628e-03 1.137576e-04 2.353689e-02 | |
684 | - Transition dipole moment: 8 -> 3 3.352748e-02 9.407732e-03 -1.155177e-03 3.484152e-02 8.521836e-02 2.391207e-02 -2.936167e-03 8.855833e-02 | |
685 | - Transition dipole moment: 8 -> 4 -2.146886e-03 7.292514e-04 -6.110613e-04 2.348260e-03 -5.456842e-03 1.853573e-03 -1.553163e-03 5.968682e-03 | |
686 | - Transition dipole moment: 8 -> 5 5.067265e-05 -9.865872e-04 3.090472e-04 1.035100e-03 1.287970e-04 -2.507655e-03 7.855197e-04 2.630962e-03 | |
687 | - Transition dipole moment: 8 -> 6 -4.948882e-03 7.035937e-04 1.892145e-05 4.998683e-03 -1.257881e-02 1.788357e-03 4.809354e-05 1.270539e-02 | |
688 | - Transition dipole moment: 8 -> 7 2.377857e-01 4.070678e-02 2.825160e-03 2.412614e-01 6.043911e-01 1.034663e-01 7.180842e-03 6.132255e-01 | |
689 | 653 | Transition dipole moment: 8 -> 9 -2.064152e-02 2.653337e-03 -4.134731e-03 2.121812e-02 -5.246553e-02 6.744112e-03 -1.050944e-02 5.393110e-02 |
690 | 654 | Transition dipole moment: 8 -> 10 -2.061343e-01 -4.750788e-02 3.535051e-03 2.115676e-01 -5.239413e-01 -1.207530e-01 8.985206e-03 5.377514e-01 |
691 | 655 | Transition dipole moment: 8 -> 11 -7.001739e-02 -1.421720e-02 -7.119966e-04 7.144977e-02 -1.779665e-01 -3.613653e-02 -1.809715e-03 1.816072e-01 |
@@ -727,15 +691,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
727 | 691 | Transition dipole moment: 8 -> 47 -2.273788e-05 -3.170490e-04 1.960707e-04 3.734713e-04 -5.779393e-05 -8.058582e-04 4.983621e-04 9.492694e-04 |
728 | 692 | Transition dipole moment: 8 -> 48 8.660238e-04 3.122757e-04 -3.257196e-06 9.206106e-04 2.201213e-03 7.937259e-04 -8.278968e-06 2.339959e-03 |
729 | 693 | Transition dipole moment: 8 -> 49 -2.815209e-04 -1.058655e-04 2.385278e-05 3.017126e-04 -7.155550e-04 -2.690833e-04 6.062772e-05 7.668771e-04 |
730 | - Transition dipole moment: 9 -> 0 5.741502e-02 1.525080e-01 9.031184e-03 1.632076e-01 1.459345e-01 3.876367e-01 2.295499e-02 4.148325e-01 | |
731 | - Transition dipole moment: 9 -> 1 9.078848e-03 1.227291e-04 3.024985e-04 9.084715e-03 2.307614e-02 3.119464e-04 7.688747e-04 2.309105e-02 | |
732 | - Transition dipole moment: 9 -> 2 4.961215e-02 6.187525e-03 2.419538e-04 4.999709e-02 1.261015e-01 1.572712e-02 6.149854e-04 1.270800e-01 | |
733 | - Transition dipole moment: 9 -> 3 -2.615587e-03 -9.460362e-04 -2.230890e-04 2.790349e-03 -6.648160e-03 -2.404585e-03 -5.670359e-04 7.092361e-03 | |
734 | - Transition dipole moment: 9 -> 4 -2.858461e-02 3.867067e-04 5.314221e-04 2.859217e-02 -7.265485e-02 9.829106e-04 1.350740e-03 7.267405e-02 | |
735 | - Transition dipole moment: 9 -> 5 8.324796e-04 2.086527e-03 1.902754e-04 2.254512e-03 2.115952e-03 5.303424e-03 4.836318e-04 5.730398e-03 | |
736 | - Transition dipole moment: 9 -> 6 -2.828883e-03 -1.067360e-02 -3.082387e-03 1.146427e-02 -7.190306e-03 -2.712960e-02 -7.834648e-03 2.913928e-02 | |
737 | - Transition dipole moment: 9 -> 7 3.113012e-02 1.590869e-02 3.222474e-03 3.510777e-02 7.912490e-02 4.043585e-02 8.190714e-03 8.923506e-02 | |
738 | - Transition dipole moment: 9 -> 8 -2.064152e-02 2.653337e-03 -4.134731e-03 2.121812e-02 -5.246553e-02 6.744112e-03 -1.050944e-02 5.393110e-02 | |
739 | 694 | Transition dipole moment: 9 -> 10 3.301388e-02 9.116386e-03 1.049024e-03 3.426551e-02 8.391293e-02 2.317155e-02 2.666355e-03 8.709426e-02 |
740 | 695 | Transition dipole moment: 9 -> 11 -3.035863e-01 -4.409718e-02 -2.621133e-03 3.067835e-01 -7.716396e-01 -1.120839e-01 -6.662256e-03 7.797659e-01 |
741 | 696 | Transition dipole moment: 9 -> 12 6.684856e-02 1.130809e-03 2.063360e-03 6.688995e-02 1.699121e-01 2.874231e-03 5.244540e-03 1.700173e-01 |
@@ -776,16 +731,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
776 | 731 | Transition dipole moment: 9 -> 47 -3.745495e-03 2.369887e-04 -3.225792e-05 3.753124e-03 -9.520101e-03 6.023653e-04 -8.199148e-05 9.539491e-03 |
777 | 732 | Transition dipole moment: 9 -> 48 3.248046e-03 6.074967e-04 -7.051962e-06 3.304376e-03 8.255710e-03 1.544103e-03 -1.792430e-05 8.398888e-03 |
778 | 733 | Transition dipole moment: 9 -> 49 -5.941409e-03 -2.222290e-03 -1.063180e-04 6.344306e-03 -1.510156e-02 -5.648499e-03 -2.702334e-04 1.612562e-02 |
779 | - Transition dipole moment: 10 -> 0 -3.602727e-02 -4.418222e-02 -1.144800e-01 1.278894e-01 -9.157221e-02 -1.123000e-01 -2.909791e-01 3.250624e-01 | |
780 | - Transition dipole moment: 10 -> 1 -4.959576e-02 -4.779822e-03 -1.851619e-04 4.982590e-02 -1.260599e-01 -1.214910e-02 -4.706348e-04 1.266448e-01 | |
781 | - Transition dipole moment: 10 -> 2 5.898900e-03 -4.224279e-04 1.654626e-05 5.914029e-03 1.499351e-02 -1.073705e-03 4.205640e-05 1.503197e-02 | |
782 | - Transition dipole moment: 10 -> 3 3.866337e-02 -1.901684e-03 4.834205e-04 3.871312e-02 9.827250e-02 -4.833599e-03 1.228733e-03 9.839897e-02 | |
783 | - Transition dipole moment: 10 -> 4 8.341802e-03 1.387908e-03 6.414282e-05 8.456717e-03 2.120275e-02 3.527711e-03 1.630348e-04 2.149483e-02 | |
784 | - Transition dipole moment: 10 -> 5 -3.805767e-04 1.727398e-05 -2.412412e-04 4.509260e-04 -9.673296e-04 4.390608e-05 -6.131740e-04 1.146140e-03 | |
785 | - Transition dipole moment: 10 -> 6 1.931058e-02 6.384968e-03 2.143791e-04 2.033992e-02 4.908260e-02 1.622897e-02 5.448974e-04 5.169892e-02 | |
786 | - Transition dipole moment: 10 -> 7 1.016160e-02 6.395972e-02 2.749724e-02 7.035767e-02 2.582821e-02 1.625694e-01 6.989104e-02 1.788314e-01 | |
787 | - Transition dipole moment: 10 -> 8 -2.061343e-01 -4.750788e-02 3.535051e-03 2.115676e-01 -5.239413e-01 -1.207530e-01 8.985206e-03 5.377514e-01 | |
788 | - Transition dipole moment: 10 -> 9 3.301388e-02 9.116386e-03 1.049024e-03 3.426551e-02 8.391293e-02 2.317155e-02 2.666355e-03 8.709426e-02 | |
789 | 734 | Transition dipole moment: 10 -> 11 -1.033322e-01 1.594359e-03 1.313865e-03 1.033529e-01 -2.626443e-01 4.052458e-03 3.339513e-03 2.626968e-01 |
790 | 735 | Transition dipole moment: 10 -> 12 -3.201878e-01 -4.088645e-02 1.594938e-04 3.227878e-01 -8.138363e-01 -1.039230e-01 4.053928e-04 8.204448e-01 |
791 | 736 | Transition dipole moment: 10 -> 13 5.544223e-03 5.300006e-03 -3.281725e-03 8.342553e-03 1.409201e-02 1.347127e-02 -8.341315e-03 2.120466e-02 |
@@ -825,17 +770,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
825 | 770 | Transition dipole moment: 10 -> 47 1.261056e-04 5.435230e-05 1.206627e-05 1.378492e-04 3.205286e-04 1.381498e-04 3.066941e-05 3.503778e-04 |
826 | 771 | Transition dipole moment: 10 -> 48 7.833041e-04 2.593861e-05 4.702056e-05 7.851427e-04 1.990961e-03 6.592937e-05 1.195144e-04 1.995634e-03 |
827 | 772 | Transition dipole moment: 10 -> 49 3.825356e-04 1.847507e-05 1.702199e-04 4.191058e-04 9.723087e-04 4.695895e-05 4.326560e-04 1.065261e-03 |
828 | - Transition dipole moment: 11 -> 0 1.215606e-01 5.922346e-01 -5.955231e-02 6.075075e-01 3.089764e-01 1.505311e+00 -1.513669e-01 1.544130e+00 | |
829 | - Transition dipole moment: 11 -> 1 -2.486704e-03 1.248469e-04 3.917230e-05 2.490144e-03 -6.320572e-03 3.173292e-04 9.956609e-05 6.329316e-03 | |
830 | - Transition dipole moment: 11 -> 2 -2.538882e-02 -1.699400e-03 -5.357266e-04 2.545127e-02 -6.453195e-02 -4.319446e-03 -1.361681e-03 6.469068e-02 | |
831 | - Transition dipole moment: 11 -> 3 8.591300e-03 -9.991658e-04 5.442557e-05 8.649377e-03 2.183691e-02 -2.539627e-03 1.383360e-04 2.198453e-02 | |
832 | - Transition dipole moment: 11 -> 4 -6.689430e-02 -1.082952e-02 -6.007007e-04 6.776789e-02 -1.700284e-01 -2.752589e-02 -1.526829e-03 1.722488e-01 | |
833 | - Transition dipole moment: 11 -> 5 1.058346e-02 -2.385513e-04 7.213679e-04 1.061070e-02 2.690048e-02 -6.063371e-04 1.833535e-03 2.696971e-02 | |
834 | - Transition dipole moment: 11 -> 6 -7.782111e-02 -1.976018e-02 1.011198e-03 8.029703e-02 -1.978016e-01 -5.022537e-02 2.570209e-03 2.040947e-01 | |
835 | - Transition dipole moment: 11 -> 7 1.977253e-02 1.370940e-02 6.637288e-03 2.495905e-02 5.025677e-02 3.484581e-02 1.687031e-02 6.343958e-02 | |
836 | - Transition dipole moment: 11 -> 8 -7.001739e-02 -1.421720e-02 -7.119966e-04 7.144977e-02 -1.779665e-01 -3.613653e-02 -1.809715e-03 1.816072e-01 | |
837 | - Transition dipole moment: 11 -> 9 -3.035863e-01 -4.409718e-02 -2.621133e-03 3.067835e-01 -7.716396e-01 -1.120839e-01 -6.662256e-03 7.797659e-01 | |
838 | - Transition dipole moment: 11 -> 10 -1.033322e-01 1.594359e-03 1.313865e-03 1.033529e-01 -2.626443e-01 4.052458e-03 3.339513e-03 2.626968e-01 | |
839 | 773 | Transition dipole moment: 11 -> 12 -2.077498e-02 -1.840262e-04 -1.581037e-04 2.077640e-02 -5.280474e-02 -4.677480e-04 -4.018596e-04 5.280834e-02 |
840 | 774 | Transition dipole moment: 11 -> 13 4.889596e-02 -4.157200e-02 1.376542e-02 6.563942e-02 1.242812e-01 -1.056655e-01 3.498823e-02 1.668388e-01 |
841 | 775 | Transition dipole moment: 11 -> 14 2.185349e-03 2.709865e-02 -5.899172e-03 2.781929e-02 5.554604e-03 6.887791e-02 -1.499420e-02 7.070959e-02 |
@@ -874,18 +808,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
874 | 808 | Transition dipole moment: 11 -> 47 1.118450e-03 1.015506e-03 -7.230976e-06 1.510707e-03 2.842817e-03 2.581159e-03 -1.837931e-05 3.839834e-03 |
875 | 809 | Transition dipole moment: 11 -> 48 1.256970e-03 -1.250764e-03 -2.404147e-05 1.773404e-03 3.194900e-03 -3.179126e-03 -6.110734e-05 4.507545e-03 |
876 | 810 | Transition dipole moment: 11 -> 49 1.734778e-04 1.044493e-03 -4.248436e-04 1.140856e-03 4.409367e-04 2.654837e-03 -1.079845e-03 2.899767e-03 |
877 | - Transition dipole moment: 12 -> 0 -1.171987e-02 -7.571292e-02 -7.308046e-01 7.348096e-01 -2.978895e-02 -1.924431e-01 -1.857520e+00 1.867700e+00 | |
878 | - Transition dipole moment: 12 -> 1 1.866273e-02 -1.842024e-03 6.545411e-05 1.875353e-02 4.743594e-02 -4.681960e-03 1.663678e-04 4.766673e-02 | |
879 | - Transition dipole moment: 12 -> 2 1.324366e-03 2.680057e-04 -5.338603e-05 1.352265e-03 3.366203e-03 6.812028e-04 -1.356938e-04 3.437117e-03 | |
880 | - Transition dipole moment: 12 -> 3 4.941924e-02 5.659610e-03 2.317124e-04 4.974280e-02 1.256112e-01 1.438530e-02 5.889543e-04 1.264336e-01 | |
881 | - Transition dipole moment: 12 -> 4 9.328273e-03 2.450681e-04 2.237920e-04 9.334174e-03 2.371011e-02 6.229010e-04 5.688228e-04 2.372511e-02 | |
882 | - Transition dipole moment: 12 -> 5 -5.614976e-03 -8.259742e-04 -2.515314e-04 5.680973e-03 -1.427185e-02 -2.099417e-03 -6.393292e-04 1.443960e-02 | |
883 | - Transition dipole moment: 12 -> 6 8.189791e-03 1.516840e-03 8.627113e-04 8.373635e-03 2.081638e-02 3.855423e-03 2.192794e-03 2.128366e-02 | |
884 | - Transition dipole moment: 12 -> 7 1.980228e-01 5.121216e-02 4.601315e-03 2.045895e-01 5.033238e-01 1.301684e-01 1.169538e-02 5.200148e-01 | |
885 | - Transition dipole moment: 12 -> 8 -7.062403e-02 5.173106e-02 -2.746392e-02 9.175033e-02 -1.795084e-01 1.314873e-01 -6.980632e-02 2.332061e-01 | |
886 | - Transition dipole moment: 12 -> 9 6.684856e-02 1.130809e-03 2.063360e-03 6.688995e-02 1.699121e-01 2.874231e-03 5.244540e-03 1.700173e-01 | |
887 | - Transition dipole moment: 12 -> 10 -3.201878e-01 -4.088645e-02 1.594938e-04 3.227878e-01 -8.138363e-01 -1.039230e-01 4.053928e-04 8.204448e-01 | |
888 | - Transition dipole moment: 12 -> 11 -2.077498e-02 -1.840262e-04 -1.581037e-04 2.077640e-02 -5.280474e-02 -4.677480e-04 -4.018596e-04 5.280834e-02 | |
889 | 811 | Transition dipole moment: 12 -> 13 -1.092396e-02 -4.121571e-03 1.058344e-03 1.172349e-02 -2.776593e-02 -1.047599e-02 2.690042e-03 2.979815e-02 |
890 | 812 | Transition dipole moment: 12 -> 14 4.943031e-02 1.165295e-02 3.138647e-03 5.088219e-02 1.256393e-01 2.961885e-02 7.977647e-03 1.293297e-01 |
891 | 813 | Transition dipole moment: 12 -> 15 -3.055484e-02 -7.765338e-03 4.971677e-03 3.191577e-02 -7.766268e-02 -1.973752e-02 1.263674e-02 8.112182e-02 |
@@ -923,19 +845,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
923 | 845 | Transition dipole moment: 12 -> 47 -1.538895e-03 -1.069760e-04 -1.502994e-04 1.549914e-03 -3.911483e-03 -2.719060e-04 -3.820229e-04 3.939489e-03 |
924 | 846 | Transition dipole moment: 12 -> 48 1.273148e-04 3.914516e-04 5.164266e-07 4.116353e-04 3.236020e-04 9.949709e-04 1.312626e-06 1.046273e-03 |
925 | 847 | Transition dipole moment: 12 -> 49 9.678711e-04 3.524723e-04 1.855145e-05 1.030221e-03 2.460083e-03 8.958954e-04 4.715308e-05 2.618561e-03 |
926 | - Transition dipole moment: 13 -> 0 -6.572604e-01 -5.325600e-02 -3.157878e-02 6.601702e-01 -1.670590e+00 -1.353633e-01 -8.026526e-02 1.677986e+00 | |
927 | - Transition dipole moment: 13 -> 1 -1.190038e-02 -2.989119e-03 -4.789549e-04 1.227939e-02 -3.024776e-02 -7.597583e-03 -1.217382e-03 3.121109e-02 | |
928 | - Transition dipole moment: 13 -> 2 -8.320119e-03 2.454146e-03 -1.741656e-03 8.847631e-03 -2.114764e-02 6.237818e-03 -4.426850e-03 2.248844e-02 | |
929 | - Transition dipole moment: 13 -> 3 1.413501e-02 2.041368e-03 1.192874e-03 1.433138e-02 3.592761e-02 5.188642e-03 3.031985e-03 3.642675e-02 | |
930 | - Transition dipole moment: 13 -> 4 3.222878e-02 1.004815e-02 1.283048e-04 3.375909e-02 8.191740e-02 2.553985e-02 3.261184e-04 8.580706e-02 | |
931 | - Transition dipole moment: 13 -> 5 5.872824e-03 -5.564138e-04 1.382655e-03 6.058993e-03 1.492723e-02 -1.414263e-03 3.514359e-03 1.540043e-02 | |
932 | - Transition dipole moment: 13 -> 6 9.895990e-02 6.625151e-03 3.853442e-04 9.918217e-02 2.515310e-01 1.683946e-02 9.794476e-04 2.520960e-01 | |
933 | - Transition dipole moment: 13 -> 7 2.475020e-02 -1.709729e-03 8.128218e-04 2.482249e-02 6.290875e-02 -4.345699e-03 2.065987e-03 6.309250e-02 | |
934 | - Transition dipole moment: 13 -> 8 4.778266e-03 -1.060460e-03 -1.442010e-04 4.896652e-03 1.214514e-02 -2.695420e-03 -3.665223e-04 1.244605e-02 | |
935 | - Transition dipole moment: 13 -> 9 1.070091e-01 5.567634e-02 4.408539e-03 1.207073e-01 2.719902e-01 1.415152e-01 1.120539e-02 3.068074e-01 | |
936 | - Transition dipole moment: 13 -> 10 5.544223e-03 5.300006e-03 -3.281725e-03 8.342553e-03 1.409201e-02 1.347127e-02 -8.341315e-03 2.120466e-02 | |
937 | - Transition dipole moment: 13 -> 11 4.889596e-02 -4.157200e-02 1.376542e-02 6.563942e-02 1.242812e-01 -1.056655e-01 3.498823e-02 1.668388e-01 | |
938 | - Transition dipole moment: 13 -> 12 -1.092396e-02 -4.121571e-03 1.058344e-03 1.172349e-02 -2.776593e-02 -1.047599e-02 2.690042e-03 2.979815e-02 | |
939 | 848 | Transition dipole moment: 13 -> 14 -2.772557e-01 -3.249562e-02 -1.509539e-02 2.795614e-01 -7.047138e-01 -8.259565e-02 -3.836866e-02 7.105742e-01 |
940 | 849 | Transition dipole moment: 13 -> 15 9.735666e-03 -1.685815e-03 1.047053e-03 9.935869e-03 2.474560e-02 -4.284915e-03 2.661343e-03 2.525446e-02 |
941 | 850 | Transition dipole moment: 13 -> 16 -1.503131e-01 -1.643252e-03 9.596529e-04 1.503252e-01 -3.820579e-01 -4.176730e-03 2.439195e-03 3.820885e-01 |
@@ -972,20 +881,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
972 | 881 | Transition dipole moment: 13 -> 47 -4.428596e-04 -4.462178e-04 2.763673e-05 6.292843e-04 -1.125637e-03 -1.134173e-03 7.024559e-05 1.599482e-03 |
973 | 882 | Transition dipole moment: 13 -> 48 -1.082462e-04 3.229350e-04 -1.956413e-04 3.927846e-04 -2.751344e-04 8.208190e-04 -4.972706e-04 9.983591e-04 |
974 | 883 | Transition dipole moment: 13 -> 49 -1.540676e-03 -6.477145e-05 -4.869255e-04 1.617088e-03 -3.916008e-03 -1.646326e-04 -1.237642e-03 4.110228e-03 |
975 | - Transition dipole moment: 14 -> 0 3.040855e-01 1.297913e-02 -4.508299e-02 3.076832e-01 7.729084e-01 3.298965e-02 -1.145895e-01 7.820527e-01 | |
976 | - Transition dipole moment: 14 -> 1 -1.818449e-02 -2.655939e-03 -7.828383e-04 1.839409e-02 -4.622038e-02 -6.750726e-03 -1.989777e-03 4.675313e-02 | |
977 | - Transition dipole moment: 14 -> 2 -8.205840e-04 -2.094158e-03 5.842873e-04 2.323843e-03 -2.085717e-03 -5.322819e-03 1.485111e-03 5.906621e-03 | |
978 | - Transition dipole moment: 14 -> 3 1.955693e-02 3.235985e-03 1.137019e-03 1.985543e-02 4.970877e-02 8.225056e-03 2.890015e-03 5.046747e-02 | |
979 | - Transition dipole moment: 14 -> 4 -1.203713e-02 -3.544583e-03 1.845587e-04 1.254952e-02 -3.059533e-02 -9.009433e-03 4.691014e-04 3.189771e-02 | |
980 | - Transition dipole moment: 14 -> 5 7.391286e-04 9.866291e-04 -3.639620e-04 1.285386e-03 1.878678e-03 2.507761e-03 -9.250993e-04 3.267125e-03 | |
981 | - Transition dipole moment: 14 -> 6 -3.957409e-02 -4.425738e-03 -8.665928e-04 3.983022e-02 -1.005873e-01 -1.124911e-02 -2.202660e-03 1.012383e-01 | |
982 | - Transition dipole moment: 14 -> 7 -1.362594e-02 7.598965e-03 2.272570e-03 1.576627e-02 -3.463370e-02 1.931465e-02 5.776297e-03 4.007386e-02 | |
983 | - Transition dipole moment: 14 -> 8 -2.429914e-02 -4.921860e-03 2.738395e-04 2.479411e-02 -6.176227e-02 -1.251012e-02 6.960308e-04 6.302036e-02 | |
984 | - Transition dipole moment: 14 -> 9 -6.045473e-02 -1.846846e-02 -1.061554e-05 6.321280e-02 -1.536606e-01 -4.694215e-02 -2.698202e-05 1.606710e-01 | |
985 | - Transition dipole moment: 14 -> 10 2.191504e-02 1.037665e-02 6.220564e-03 2.503277e-02 5.570250e-02 2.637483e-02 1.581110e-02 6.362696e-02 | |
986 | - Transition dipole moment: 14 -> 11 2.185349e-03 2.709865e-02 -5.899172e-03 2.781929e-02 5.554604e-03 6.887791e-02 -1.499420e-02 7.070959e-02 | |
987 | - Transition dipole moment: 14 -> 12 4.943031e-02 1.165295e-02 3.138647e-03 5.088219e-02 1.256393e-01 2.961885e-02 7.977647e-03 1.293297e-01 | |
988 | - Transition dipole moment: 14 -> 13 -2.772557e-01 -3.249562e-02 -1.509539e-02 2.795614e-01 -7.047138e-01 -8.259565e-02 -3.836866e-02 7.105742e-01 | |
989 | 884 | Transition dipole moment: 14 -> 15 -6.580567e-02 -1.204719e-02 4.669293e-03 6.706208e-02 -1.672614e-01 -3.062090e-02 1.186816e-02 1.704548e-01 |
990 | 885 | Transition dipole moment: 14 -> 16 8.450663e-02 6.408417e-03 3.208431e-03 8.480998e-02 2.147945e-01 1.628857e-02 8.155020e-03 2.155655e-01 |
991 | 886 | Transition dipole moment: 14 -> 17 4.365113e-02 1.023139e-02 1.414188e-03 4.485646e-02 1.109501e-01 2.600560e-02 3.594509e-03 1.140138e-01 |
@@ -1021,21 +916,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1021 | 916 | Transition dipole moment: 14 -> 47 4.940355e-04 2.289117e-04 8.261848e-06 5.445548e-04 1.255713e-03 5.818355e-04 2.099953e-05 1.384120e-03 |
1022 | 917 | Transition dipole moment: 14 -> 48 -1.499544e-04 -3.042692e-04 8.193159e-05 3.489682e-04 -3.811462e-04 -7.733752e-04 2.082494e-04 8.869889e-04 |
1023 | 918 | Transition dipole moment: 14 -> 49 2.400324e-03 1.818384e-04 2.477969e-04 2.419922e-03 6.101016e-03 4.621873e-04 6.298370e-04 6.150830e-03 |
1024 | - Transition dipole moment: 15 -> 0 3.626293e-02 1.738170e-02 2.508991e-02 4.739860e-02 9.217118e-02 4.417988e-02 6.377221e-02 1.204752e-01 | |
1025 | - Transition dipole moment: 15 -> 1 7.375184e-03 1.271195e-03 -7.551848e-04 7.521940e-03 1.874585e-02 3.231057e-03 -1.919489e-03 1.911887e-02 | |
1026 | - Transition dipole moment: 15 -> 2 -5.721710e-04 -3.821068e-04 2.179905e-04 7.217376e-04 -1.454314e-03 -9.712189e-04 5.540767e-04 1.834474e-03 | |
1027 | - Transition dipole moment: 15 -> 3 1.098743e-02 2.324955e-03 -1.020269e-03 1.127697e-02 2.792727e-02 5.909448e-03 -2.593266e-03 2.866319e-02 | |
1028 | - Transition dipole moment: 15 -> 4 -4.575348e-03 -1.026648e-03 1.025606e-04 4.690238e-03 -1.162938e-02 -2.609480e-03 2.606830e-04 1.192140e-02 | |
1029 | - Transition dipole moment: 15 -> 5 -2.241839e-04 1.075534e-04 5.326796e-06 2.487057e-04 -5.698188e-04 2.733735e-04 1.353937e-05 6.321470e-04 | |
1030 | - Transition dipole moment: 15 -> 6 -7.366632e-03 -2.477066e-04 1.906838e-04 7.373262e-03 -1.872411e-02 -6.296075e-04 4.846699e-04 1.874097e-02 | |
1031 | - Transition dipole moment: 15 -> 7 -6.528873e-03 -4.517583e-03 -1.726471e-03 8.124989e-03 -1.659474e-02 -1.148255e-02 -4.388252e-03 2.065167e-02 | |
1032 | - Transition dipole moment: 15 -> 8 1.491153e-02 4.176713e-03 -8.467534e-04 1.550857e-02 3.790135e-02 1.061615e-02 -2.152233e-03 3.941886e-02 | |
1033 | - Transition dipole moment: 15 -> 9 9.659015e-03 -4.253939e-03 -1.457555e-03 1.065444e-02 2.455077e-02 -1.081244e-02 -3.704736e-03 2.708088e-02 | |
1034 | - Transition dipole moment: 15 -> 10 5.603152e-02 6.215870e-03 -1.641113e-03 5.639912e-02 1.424179e-01 1.579917e-02 -4.171295e-03 1.433523e-01 | |
1035 | - Transition dipole moment: 15 -> 11 -1.280091e-02 -3.966598e-03 6.175196e-04 1.341561e-02 -3.253667e-02 -1.008209e-02 1.569579e-03 3.409907e-02 | |
1036 | - Transition dipole moment: 15 -> 12 -3.055484e-02 -7.765338e-03 4.971677e-03 3.191577e-02 -7.766268e-02 -1.973752e-02 1.263674e-02 8.112182e-02 | |
1037 | - Transition dipole moment: 15 -> 13 9.735666e-03 -1.685815e-03 1.047053e-03 9.935869e-03 2.474560e-02 -4.284915e-03 2.661343e-03 2.525446e-02 | |
1038 | - Transition dipole moment: 15 -> 14 -6.580567e-02 -1.204719e-02 4.669293e-03 6.706208e-02 -1.672614e-01 -3.062090e-02 1.186816e-02 1.704548e-01 | |
1039 | 919 | Transition dipole moment: 15 -> 16 6.444641e-02 1.060826e-02 -4.276023e-03 6.545349e-02 1.638065e-01 2.696350e-02 -1.086857e-02 1.663662e-01 |
1040 | 920 | Transition dipole moment: 15 -> 17 6.396389e-02 7.052600e-04 -1.880260e-03 6.399541e-02 1.625800e-01 1.792592e-03 -4.779146e-03 1.626601e-01 |
1041 | 921 | Transition dipole moment: 15 -> 18 1.673040e-01 3.129001e-02 -1.460515e-02 1.708303e-01 4.252445e-01 7.953129e-02 -3.712260e-02 4.342075e-01 |
@@ -1070,22 +950,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1070 | 950 | Transition dipole moment: 15 -> 47 -5.646990e-04 -1.514343e-04 -8.387533e-06 5.847116e-04 -1.435322e-03 -3.849076e-04 -2.131899e-05 1.486189e-03 |
1071 | 951 | Transition dipole moment: 15 -> 48 -2.465371e-04 -1.432617e-04 2.865708e-05 2.865758e-04 -6.266350e-04 -3.641351e-04 7.283904e-05 7.284033e-04 |
1072 | 952 | Transition dipole moment: 15 -> 49 -5.198437e-04 3.851335e-06 2.786497e-05 5.206042e-04 -1.321311e-03 9.789119e-06 7.082571e-05 1.323244e-03 |
1073 | - Transition dipole moment: 16 -> 0 -5.636030e-02 3.236913e-02 -9.620288e-03 6.570231e-02 -1.432536e-01 8.227414e-02 -2.445234e-02 1.669986e-01 | |
1074 | - Transition dipole moment: 16 -> 1 1.767066e-03 4.012432e-05 -2.164778e-04 1.780729e-03 4.491435e-03 1.019859e-04 -5.502318e-04 4.526162e-03 | |
1075 | - Transition dipole moment: 16 -> 2 -2.435219e-02 -1.353140e-03 -3.596742e-04 2.439240e-02 -6.189710e-02 -3.439340e-03 -9.142008e-04 6.199932e-02 | |
1076 | - Transition dipole moment: 16 -> 3 1.082977e-03 1.085920e-03 -1.151696e-04 1.537961e-03 2.752652e-03 2.760135e-03 -2.927320e-04 3.909109e-03 | |
1077 | - Transition dipole moment: 16 -> 4 -1.093640e-03 -2.623325e-05 -2.069530e-04 1.113358e-03 -2.779757e-03 -6.667829e-05 -5.260223e-04 2.829875e-03 | |
1078 | - Transition dipole moment: 16 -> 5 1.651956e-03 -1.504357e-03 3.430697e-04 2.260474e-03 4.198854e-03 -3.823694e-03 8.719965e-04 5.745554e-03 | |
1079 | - Transition dipole moment: 16 -> 6 1.964722e-02 -2.683102e-03 -9.543432e-04 1.985253e-02 4.993825e-02 -6.819767e-03 -2.425699e-03 5.046011e-02 | |
1080 | - Transition dipole moment: 16 -> 7 -4.475431e-03 -3.149438e-03 -6.917074e-04 5.516058e-03 -1.137541e-02 -8.005073e-03 -1.758145e-03 1.402042e-02 | |
1081 | - Transition dipole moment: 16 -> 8 1.154620e-02 -1.288869e-03 5.141225e-04 1.162929e-02 2.934752e-02 -3.275979e-03 1.306769e-03 2.955870e-02 | |
1082 | - Transition dipole moment: 16 -> 9 -3.116635e-02 2.130560e-02 6.501779e-03 3.830853e-02 -7.921698e-02 5.415345e-02 1.652588e-02 9.737059e-02 | |
1083 | - Transition dipole moment: 16 -> 10 -1.968473e-02 -7.087481e-03 -1.014955e-03 2.094639e-02 -5.003361e-02 -1.801458e-02 -2.579758e-03 5.324042e-02 | |
1084 | - Transition dipole moment: 16 -> 11 7.373258e-02 3.028279e-02 -1.597930e-03 7.972511e-02 1.874096e-01 7.697118e-02 -4.061534e-03 2.026411e-01 | |
1085 | - Transition dipole moment: 16 -> 12 -2.053041e-02 -4.613404e-03 -9.884690e-04 2.106558e-02 -5.218312e-02 -1.172611e-02 -2.512438e-03 5.354336e-02 | |
1086 | - Transition dipole moment: 16 -> 13 -1.503131e-01 -1.643252e-03 9.596529e-04 1.503252e-01 -3.820579e-01 -4.176730e-03 2.439195e-03 3.820885e-01 | |
1087 | - Transition dipole moment: 16 -> 14 8.450663e-02 6.408417e-03 3.208431e-03 8.480998e-02 2.147945e-01 1.628857e-02 8.155020e-03 2.155655e-01 | |
1088 | - Transition dipole moment: 16 -> 15 6.444641e-02 1.060826e-02 -4.276023e-03 6.545349e-02 1.638065e-01 2.696350e-02 -1.086857e-02 1.663662e-01 | |
1089 | 953 | Transition dipole moment: 16 -> 17 -2.492937e-01 4.845032e-02 -4.324689e-04 2.539586e-01 -6.336415e-01 1.231484e-01 -1.099227e-03 6.454985e-01 |
1090 | 954 | Transition dipole moment: 16 -> 18 4.319837e-02 7.706249e-03 -1.367908e-03 4.390167e-02 1.097993e-01 1.958734e-02 -3.476876e-03 1.115869e-01 |
1091 | 955 | Transition dipole moment: 16 -> 19 -9.247923e-03 6.524192e-04 -3.557680e-03 9.930097e-03 -2.350588e-02 1.658285e-03 -9.042723e-03 2.523979e-02 |
@@ -1119,23 +983,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1119 | 983 | Transition dipole moment: 16 -> 47 2.916309e-03 2.826148e-04 1.649475e-04 2.934611e-03 7.412521e-03 7.183353e-04 4.192547e-04 7.459038e-03 |
1120 | 984 | Transition dipole moment: 16 -> 48 -3.879266e-03 1.329736e-05 -2.003101e-04 3.884457e-03 -9.860112e-03 3.379853e-05 -5.091375e-04 9.873306e-03 |
1121 | 985 | Transition dipole moment: 16 -> 49 4.084754e-03 5.538225e-05 1.003651e-05 4.085141e-03 1.038241e-02 1.407677e-04 2.551027e-05 1.038340e-02 |
1122 | - Transition dipole moment: 17 -> 0 1.966969e-01 -1.011972e-02 3.544342e-03 1.969890e-01 4.999538e-01 -2.572177e-02 9.008821e-03 5.006961e-01 | |
1123 | - Transition dipole moment: 17 -> 1 2.397443e-03 2.909501e-04 -2.187973e-04 2.424925e-03 6.093695e-03 7.395215e-04 -5.561274e-04 6.163545e-03 | |
1124 | - Transition dipole moment: 17 -> 2 -1.032398e-02 -3.878684e-03 3.694409e-04 1.103473e-02 -2.624094e-02 -9.858634e-03 9.390253e-04 2.804748e-02 | |
1125 | - Transition dipole moment: 17 -> 3 3.435032e-04 5.764646e-04 -1.632605e-04 6.906228e-04 8.730983e-04 1.465227e-03 -4.149669e-04 1.755388e-03 | |
1126 | - Transition dipole moment: 17 -> 4 5.419249e-03 -4.143421e-03 6.052040e-05 6.822013e-03 1.377436e-02 -1.053153e-02 1.538276e-04 1.733983e-02 | |
1127 | - Transition dipole moment: 17 -> 5 -6.317670e-03 4.391154e-04 -4.460959e-04 6.348604e-03 -1.605792e-02 1.116120e-03 -1.133863e-03 1.613655e-02 | |
1128 | - Transition dipole moment: 17 -> 6 -1.020312e-02 -2.482958e-03 -1.069687e-03 1.055524e-02 -2.593375e-02 -6.311051e-03 -2.718874e-03 2.682874e-02 | |
1129 | - Transition dipole moment: 17 -> 7 -9.765068e-03 -1.479775e-03 -8.299901e-04 9.911366e-03 -2.482033e-02 -3.761214e-03 -2.109625e-03 2.519218e-02 | |
1130 | - Transition dipole moment: 17 -> 8 7.747369e-03 -1.674814e-04 4.643653e-04 7.763080e-03 1.969185e-02 -4.256953e-04 1.180299e-03 1.973178e-02 | |
1131 | - Transition dipole moment: 17 -> 9 -7.197890e-02 9.914951e-03 4.933999e-03 7.282590e-02 -1.829521e-01 2.520130e-02 1.254098e-02 1.851050e-01 | |
1132 | - Transition dipole moment: 17 -> 10 -1.543631e-02 -5.318804e-03 3.828425e-04 1.633144e-02 -3.923520e-02 -1.351906e-02 9.730886e-04 4.151040e-02 | |
1133 | - Transition dipole moment: 17 -> 11 1.023895e-01 2.090110e-02 -1.184690e-03 1.045078e-01 2.602483e-01 5.312531e-02 -3.011181e-03 2.656323e-01 | |
1134 | - Transition dipole moment: 17 -> 12 -1.215431e-02 7.356525e-04 -1.234627e-03 1.223899e-02 -3.089319e-02 1.869843e-03 -3.138109e-03 3.110841e-02 | |
1135 | - Transition dipole moment: 17 -> 13 -1.155936e-01 -4.392940e-03 5.153864e-04 1.156782e-01 -2.938098e-01 -1.116574e-02 1.309982e-03 2.940248e-01 | |
1136 | - Transition dipole moment: 17 -> 14 4.365113e-02 1.023139e-02 1.414188e-03 4.485646e-02 1.109501e-01 2.600560e-02 3.594509e-03 1.140138e-01 | |
1137 | - Transition dipole moment: 17 -> 15 6.396389e-02 7.052600e-04 -1.880260e-03 6.399541e-02 1.625800e-01 1.792592e-03 -4.779146e-03 1.626601e-01 | |
1138 | - Transition dipole moment: 17 -> 16 -2.492937e-01 4.845032e-02 -4.324689e-04 2.539586e-01 -6.336415e-01 1.231484e-01 -1.099227e-03 6.454985e-01 | |
1139 | 986 | Transition dipole moment: 17 -> 18 3.763993e-02 1.122175e-03 -5.354943e-04 3.766046e-02 9.567117e-02 2.852286e-03 -1.361091e-03 9.572336e-02 |
1140 | 987 | Transition dipole moment: 17 -> 19 1.330711e-01 -1.386716e-02 -1.611791e-03 1.338014e-01 3.382332e-01 -3.524681e-02 -4.096765e-03 3.400894e-01 |
1141 | 988 | Transition dipole moment: 17 -> 20 1.622932e-02 -1.828844e-02 6.581739e-03 2.532147e-02 4.125082e-02 -4.648459e-02 1.672911e-02 6.436078e-02 |
@@ -1168,24 +1015,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1168 | 1015 | Transition dipole moment: 17 -> 47 -1.433852e-05 6.075433e-04 3.639971e-05 6.088016e-04 -3.644488e-05 1.544221e-03 9.251886e-05 1.547420e-03 |
1169 | 1016 | Transition dipole moment: 17 -> 48 2.770466e-03 -5.258485e-04 3.238357e-04 2.838462e-03 7.041823e-03 -1.336574e-03 8.231084e-04 7.214652e-03 |
1170 | 1017 | Transition dipole moment: 17 -> 49 1.985084e-03 3.935065e-04 2.714667e-05 2.023893e-03 5.045581e-03 1.000194e-03 6.899997e-05 5.144223e-03 |
1171 | - Transition dipole moment: 18 -> 0 5.030196e-02 -4.389991e-02 -8.853054e-01 8.878194e-01 1.278549e-01 -1.115825e-01 -2.250222e+00 2.256612e+00 | |
1172 | - Transition dipole moment: 18 -> 1 1.525818e-02 2.044928e-04 -8.130083e-05 1.525977e-02 3.878244e-02 5.197690e-04 -2.066461e-04 3.878648e-02 | |
1173 | - Transition dipole moment: 18 -> 2 7.230785e-04 8.295983e-05 1.068675e-04 7.356259e-04 1.837883e-03 2.108629e-04 2.716301e-04 1.869775e-03 | |
1174 | - Transition dipole moment: 18 -> 3 2.884627e-02 4.073504e-03 1.166210e-04 2.913270e-02 7.331991e-02 1.035382e-02 2.964210e-04 7.404795e-02 | |
1175 | - Transition dipole moment: 18 -> 4 1.775198e-03 -5.628643e-04 5.868976e-05 1.863220e-03 4.512105e-03 -1.430659e-03 1.491745e-04 4.735834e-03 | |
1176 | - Transition dipole moment: 18 -> 5 -8.932513e-04 -2.484095e-04 -2.398211e-04 9.576635e-04 -2.270419e-03 -6.313941e-04 -6.095645e-04 2.434138e-03 | |
1177 | - Transition dipole moment: 18 -> 6 -6.018592e-03 6.688116e-04 4.963475e-04 6.075946e-03 -1.529774e-02 1.699950e-03 1.261590e-03 1.544352e-02 | |
1178 | - Transition dipole moment: 18 -> 7 6.112057e-02 1.603193e-02 2.250793e-03 6.322826e-02 1.553530e-01 4.074910e-02 5.720947e-03 1.607102e-01 | |
1179 | - Transition dipole moment: 18 -> 8 -3.172461e-02 1.304633e-02 -7.532470e-03 3.511973e-02 -8.063592e-02 3.316048e-02 -1.914563e-02 8.926547e-02 | |
1180 | - Transition dipole moment: 18 -> 9 2.682468e-02 -4.043246e-03 -9.358343e-04 2.714382e-02 6.818154e-02 -1.027691e-02 -2.378654e-03 6.899272e-02 | |
1181 | - Transition dipole moment: 18 -> 10 -5.928726e-02 -3.080096e-03 3.605395e-04 5.936831e-02 -1.506932e-01 -7.828824e-03 9.164001e-04 1.508992e-01 | |
1182 | - Transition dipole moment: 18 -> 11 -2.120277e-02 -4.220283e-03 4.652781e-04 2.162370e-02 -5.389207e-02 -1.072689e-02 1.182619e-03 5.496198e-02 | |
1183 | - Transition dipole moment: 18 -> 12 3.390464e-02 -2.970717e-03 2.551493e-03 3.413004e-02 8.617701e-02 -7.550810e-03 6.485248e-03 8.674993e-02 | |
1184 | - Transition dipole moment: 18 -> 13 -7.351232e-02 -1.909957e-02 -5.201077e-03 7.613085e-02 -1.868497e-01 -4.854629e-02 -1.321982e-02 1.935054e-01 | |
1185 | - Transition dipole moment: 18 -> 14 -2.325332e-01 -4.102109e-02 -1.044806e-02 2.363548e-01 -5.910406e-01 -1.042652e-01 -2.655632e-02 6.007540e-01 | |
1186 | - Transition dipole moment: 18 -> 15 1.673040e-01 3.129001e-02 -1.460515e-02 1.708303e-01 4.252445e-01 7.953129e-02 -3.712260e-02 4.342075e-01 | |
1187 | - Transition dipole moment: 18 -> 16 4.319837e-02 7.706249e-03 -1.367908e-03 4.390167e-02 1.097993e-01 1.958734e-02 -3.476876e-03 1.115869e-01 | |
1188 | - Transition dipole moment: 18 -> 17 3.763993e-02 1.122175e-03 -5.354943e-04 3.766046e-02 9.567117e-02 2.852286e-03 -1.361091e-03 9.572336e-02 | |
1189 | 1018 | Transition dipole moment: 18 -> 19 3.616531e-02 7.344411e-04 -6.597981e-04 3.617878e-02 9.192306e-02 1.866763e-03 -1.677040e-03 9.195731e-02 |
1190 | 1019 | Transition dipole moment: 18 -> 20 -5.808989e-03 -3.978048e-03 8.186789e-04 7.087979e-03 -1.476498e-02 -1.011119e-02 2.080874e-03 1.801585e-02 |
1191 | 1020 | Transition dipole moment: 18 -> 21 -2.704839e-02 -3.465647e-03 -1.343631e-04 2.726984e-02 -6.875017e-02 -8.808798e-03 -3.415169e-04 6.931304e-02 |
@@ -1217,25 +1046,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1217 | 1046 | Transition dipole moment: 18 -> 47 -9.103197e-04 -5.463561e-05 -1.409933e-04 9.227925e-04 -2.313802e-03 -1.388699e-04 -3.583693e-04 2.345505e-03 |
1218 | 1047 | Transition dipole moment: 18 -> 48 2.275458e-05 2.016083e-04 -1.985933e-06 2.028981e-04 5.783639e-05 5.124374e-04 -5.047739e-06 5.157156e-04 |
1219 | 1048 | Transition dipole moment: 18 -> 49 -3.978122e-04 8.893860e-06 -3.674029e-05 3.996042e-04 -1.011138e-03 2.260594e-05 -9.338451e-05 1.015693e-03 |
1220 | - Transition dipole moment: 19 -> 0 1.373699e-01 1.026617e-02 -4.273339e-02 1.442291e-01 3.491596e-01 2.609401e-02 -1.086175e-01 3.665939e-01 | |
1221 | - Transition dipole moment: 19 -> 1 -7.329795e-04 -3.368485e-04 -4.543278e-04 9.258183e-04 -1.863048e-03 -8.561837e-04 -1.154786e-03 2.353196e-03 | |
1222 | - Transition dipole moment: 19 -> 2 -1.108740e-02 -7.379283e-03 -9.960812e-05 1.331894e-02 -2.818137e-02 -1.875627e-02 -2.531786e-04 3.385338e-02 | |
1223 | - Transition dipole moment: 19 -> 3 5.648092e-03 1.625732e-03 -7.500218e-05 5.877888e-03 1.435602e-02 4.132200e-03 -1.906366e-04 1.494011e-02 | |
1224 | - Transition dipole moment: 19 -> 4 -2.225230e-02 3.510068e-03 1.893173e-03 2.260685e-02 -5.655973e-02 8.921705e-03 4.811967e-03 5.746090e-02 | |
1225 | - Transition dipole moment: 19 -> 5 -1.715174e-02 1.149706e-03 1.738910e-04 1.719111e-02 -4.359538e-02 2.922262e-03 4.419870e-04 4.369545e-02 | |
1226 | - Transition dipole moment: 19 -> 6 5.212559e-02 -1.192862e-02 -5.381461e-03 5.374318e-02 1.324901e-01 -3.031953e-02 -1.367831e-02 1.366016e-01 | |
1227 | - Transition dipole moment: 19 -> 7 -4.721264e-03 2.280611e-03 8.886210e-05 5.243988e-03 -1.200026e-02 5.796737e-03 2.258650e-04 1.332889e-02 | |
1228 | - Transition dipole moment: 19 -> 8 2.015903e-02 -3.105934e-03 9.591025e-05 2.039712e-02 5.123916e-02 -7.894498e-03 2.437796e-04 5.184432e-02 | |
1229 | - Transition dipole moment: 19 -> 9 -8.742949e-02 3.308050e-02 1.220503e-02 9.427194e-02 -2.222236e-01 8.408227e-02 3.102209e-02 2.396154e-01 | |
1230 | - Transition dipole moment: 19 -> 10 -3.985279e-02 -1.656351e-02 -7.279152e-04 4.316393e-02 -1.012957e-01 -4.210024e-02 -1.850176e-03 1.097118e-01 | |
1231 | - Transition dipole moment: 19 -> 11 1.573145e-01 4.254490e-02 -2.638125e-03 1.629874e-01 3.998537e-01 1.081384e-01 -6.705446e-03 4.142727e-01 | |
1232 | - Transition dipole moment: 19 -> 12 -1.660136e-02 -4.919628e-03 -3.525770e-03 1.767028e-02 -4.219646e-02 -1.250445e-02 -8.961616e-03 4.491339e-02 | |
1233 | - Transition dipole moment: 19 -> 13 -2.428181e-01 -8.419912e-03 1.432332e-04 2.429641e-01 -6.171821e-01 -2.140129e-02 3.640627e-04 6.175532e-01 | |
1234 | - Transition dipole moment: 19 -> 14 1.090326e-01 1.024777e-02 1.920862e-03 1.095300e-01 2.771334e-01 2.604724e-02 4.882344e-03 2.783975e-01 | |
1235 | - Transition dipole moment: 19 -> 15 2.761969e-02 3.951792e-03 -9.440685e-04 2.791693e-02 7.020226e-02 1.004445e-02 -2.399583e-03 7.095778e-02 | |
1236 | - Transition dipole moment: 19 -> 16 -9.247923e-03 6.524192e-04 -3.557680e-03 9.930097e-03 -2.350588e-02 1.658285e-03 -9.042723e-03 2.523979e-02 | |
1237 | - Transition dipole moment: 19 -> 17 1.330711e-01 -1.386716e-02 -1.611791e-03 1.338014e-01 3.382332e-01 -3.524681e-02 -4.096765e-03 3.400894e-01 | |
1238 | - Transition dipole moment: 19 -> 18 3.616531e-02 7.344411e-04 -6.597981e-04 3.617878e-02 9.192306e-02 1.866763e-03 -1.677040e-03 9.195731e-02 | |
1239 | 1049 | Transition dipole moment: 19 -> 20 4.270600e-02 -2.410206e-02 4.087539e-05 4.903787e-02 1.085478e-01 -6.126135e-02 1.038949e-04 1.246419e-01 |
1240 | 1050 | Transition dipole moment: 19 -> 21 -5.229968e-03 4.246045e-04 2.974736e-04 5.255601e-03 -1.329325e-02 1.079237e-03 7.561026e-04 1.335841e-02 |
1241 | 1051 | Transition dipole moment: 19 -> 22 1.468601e-02 -3.768472e-03 -2.546376e-03 1.537414e-02 3.732812e-02 -9.578502e-03 -6.472244e-03 3.907719e-02 |
@@ -1266,26 +1076,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1266 | 1076 | Transition dipole moment: 19 -> 47 2.810821e-05 -3.160753e-04 -1.747310e-04 3.622493e-04 7.144397e-05 -8.033833e-04 -4.441219e-04 9.207461e-04 |
1267 | 1077 | Transition dipole moment: 19 -> 48 -6.793883e-04 -7.612641e-04 -5.289130e-05 1.021709e-03 -1.726833e-03 -1.934941e-03 -1.344363e-04 2.596925e-03 |
1268 | 1078 | Transition dipole moment: 19 -> 49 3.567624e-03 1.222712e-04 9.451327e-06 3.569731e-03 9.067998e-03 3.107825e-04 2.402288e-05 9.073354e-03 |
1269 | - Transition dipole moment: 20 -> 0 1.833857e-01 -9.572942e-01 6.564636e-02 9.769093e-01 4.661202e-01 -2.433200e+00 1.668564e-01 2.483056e+00 | |
1270 | - Transition dipole moment: 20 -> 1 -8.032487e-04 -1.743893e-04 2.783563e-05 8.224323e-04 -2.041655e-03 -4.432535e-04 7.075112e-05 2.090415e-03 | |
1271 | - Transition dipole moment: 20 -> 2 2.155226e-02 -7.145575e-04 1.197271e-03 2.159731e-02 5.478039e-02 -1.816224e-03 3.043159e-03 5.489491e-02 | |
1272 | - Transition dipole moment: 20 -> 3 -1.802201e-03 -9.126467e-05 4.617615e-05 1.805101e-03 -4.580738e-03 -2.319717e-04 1.173681e-04 4.588109e-03 | |
1273 | - Transition dipole moment: 20 -> 4 2.209850e-02 2.809733e-04 1.527130e-04 2.210081e-02 5.616878e-02 7.141630e-04 3.881577e-04 5.617466e-02 | |
1274 | - Transition dipole moment: 20 -> 5 -8.787737e-03 5.874289e-05 -1.077989e-03 8.853803e-03 -2.233620e-02 1.493096e-04 -2.739974e-03 2.250413e-02 | |
1275 | - Transition dipole moment: 20 -> 6 6.231789e-03 5.284795e-03 -1.105315e-04 8.171687e-03 1.583963e-02 1.343261e-02 -2.809430e-04 2.077036e-02 | |
1276 | - Transition dipole moment: 20 -> 7 -1.005664e-02 -2.402521e-03 -1.275972e-03 1.041807e-02 -2.556143e-02 -6.106601e-03 -3.243199e-03 2.648010e-02 | |
1277 | - Transition dipole moment: 20 -> 8 1.269215e-02 3.183582e-03 3.032524e-04 1.308884e-02 3.226022e-02 8.091859e-03 7.707910e-04 3.326852e-02 | |
1278 | - Transition dipole moment: 20 -> 9 6.535736e-02 9.163250e-03 3.343589e-04 6.599743e-02 1.661219e-01 2.329066e-02 8.498556e-04 1.677488e-01 | |
1279 | - Transition dipole moment: 20 -> 10 1.324392e-02 -2.771750e-05 4.838361e-04 1.325278e-02 3.366269e-02 -7.045087e-05 1.229789e-03 3.368522e-02 | |
1280 | - Transition dipole moment: 20 -> 11 -1.207679e-02 -4.974131e-03 -3.798810e-04 1.306657e-02 -3.069615e-02 -1.264298e-02 -9.655615e-04 3.321191e-02 | |
1281 | - Transition dipole moment: 20 -> 12 2.671055e-03 2.236353e-03 -2.014153e-04 3.489466e-03 6.789145e-03 5.684243e-03 -5.119468e-04 8.869340e-03 | |
1282 | - Transition dipole moment: 20 -> 13 -7.953492e-03 2.637073e-03 -2.993528e-03 8.897943e-03 -2.021576e-02 6.702771e-03 -7.608791e-03 2.261632e-02 | |
1283 | - Transition dipole moment: 20 -> 14 -1.828657e-02 -1.501286e-03 1.192803e-04 1.834848e-02 -4.647984e-02 -3.815890e-03 3.031802e-04 4.663720e-02 | |
1284 | - Transition dipole moment: 20 -> 15 -1.272547e-02 -8.110369e-03 2.139257e-03 1.524114e-02 -3.234494e-02 -2.061451e-02 5.437451e-03 3.873911e-02 | |
1285 | - Transition dipole moment: 20 -> 16 -1.879461e-01 2.795663e-02 -4.809962e-03 1.900748e-01 -4.777114e-01 7.105869e-02 -1.222571e-02 4.831221e-01 | |
1286 | - Transition dipole moment: 20 -> 17 1.622932e-02 -1.828844e-02 6.581739e-03 2.532147e-02 4.125082e-02 -4.648459e-02 1.672911e-02 6.436078e-02 | |
1287 | - Transition dipole moment: 20 -> 18 -5.808989e-03 -3.978048e-03 8.186789e-04 7.087979e-03 -1.476498e-02 -1.011119e-02 2.080874e-03 1.801585e-02 | |
1288 | - Transition dipole moment: 20 -> 19 4.270600e-02 -2.410206e-02 4.087539e-05 4.903787e-02 1.085478e-01 -6.126135e-02 1.038949e-04 1.246419e-01 | |
1289 | 1079 | Transition dipole moment: 20 -> 21 2.741896e-03 -2.507640e-04 -1.105714e-04 2.755559e-03 6.969207e-03 -6.373787e-04 -2.810446e-04 7.003933e-03 |
1290 | 1080 | Transition dipole moment: 20 -> 22 -2.397665e-02 1.364165e-03 -5.070556e-04 2.402078e-02 -6.094257e-02 3.467362e-03 -1.288807e-03 6.105474e-02 |
1291 | 1081 | Transition dipole moment: 20 -> 23 -1.859133e-03 -3.661399e-04 -1.344389e-04 1.899607e-03 -4.725445e-03 -9.306351e-04 -3.417097e-04 4.828320e-03 |
@@ -1315,27 +1105,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1315 | 1105 | Transition dipole moment: 20 -> 47 2.354589e-03 -7.946272e-04 1.378083e-05 2.485098e-03 5.984770e-03 -2.019741e-03 3.502738e-05 6.316491e-03 |
1316 | 1106 | Transition dipole moment: 20 -> 48 -7.665034e-05 1.373640e-03 7.910892e-05 1.378050e-03 -1.948258e-04 3.491446e-03 2.010749e-04 3.502653e-03 |
1317 | 1107 | Transition dipole moment: 20 -> 49 -1.298578e-03 -2.669176e-04 -7.144702e-05 1.327650e-03 -3.300657e-03 -6.784370e-04 -1.816003e-04 3.374551e-03 |
1318 | - Transition dipole moment: 21 -> 0 -1.219850e-02 8.049088e-03 4.245713e-03 1.521898e-02 -3.100551e-02 2.045874e-02 1.079153e-02 3.868280e-02 | |
1319 | - Transition dipole moment: 21 -> 1 -3.649844e-03 -2.005993e-04 -2.915355e-05 3.655469e-03 -9.276980e-03 -5.098727e-04 -7.410095e-05 9.291277e-03 | |
1320 | - Transition dipole moment: 21 -> 2 1.785626e-04 -1.540159e-04 -7.151815e-06 2.359166e-04 4.538609e-04 -3.914694e-04 -1.817811e-05 5.996403e-04 | |
1321 | - Transition dipole moment: 21 -> 3 -2.125888e-02 -3.413523e-03 -5.046140e-04 2.153710e-02 -5.403469e-02 -8.676312e-03 -1.282601e-03 5.474186e-02 | |
1322 | - Transition dipole moment: 21 -> 4 7.589129e-04 2.997078e-04 -2.868543e-05 8.164535e-04 1.928964e-03 7.617814e-04 -7.291111e-05 2.075218e-03 | |
1323 | - Transition dipole moment: 21 -> 5 5.947700e-05 6.844024e-05 3.882440e-07 9.067376e-05 1.511755e-04 1.739578e-04 9.868181e-07 2.304698e-04 | |
1324 | - Transition dipole moment: 21 -> 6 2.462796e-03 1.684890e-04 -1.315424e-04 2.472055e-03 6.259803e-03 4.282565e-04 -3.343475e-04 6.283338e-03 | |
1325 | - Transition dipole moment: 21 -> 7 -3.075051e-03 6.008690e-03 2.210920e-03 7.102708e-03 -7.816003e-03 1.527257e-02 5.619599e-03 1.805329e-02 | |
1326 | - Transition dipole moment: 21 -> 8 -1.301177e-02 -4.460293e-03 8.705068e-04 1.378253e-02 -3.307263e-02 -1.133694e-02 2.212608e-03 3.503171e-02 | |
1327 | - Transition dipole moment: 21 -> 9 -2.496618e-03 9.702824e-04 2.443197e-04 2.689654e-03 -6.345771e-03 2.466212e-03 6.209989e-04 6.836421e-03 | |
1328 | - Transition dipole moment: 21 -> 10 -4.232017e-03 5.138374e-03 5.923346e-04 6.683092e-03 -1.075672e-02 1.306045e-02 1.505565e-03 1.698673e-02 | |
1329 | - Transition dipole moment: 21 -> 11 -4.533310e-03 1.161845e-03 6.477811e-05 4.680275e-03 -1.152253e-02 2.953115e-03 1.646496e-04 1.189608e-02 | |
1330 | - Transition dipole moment: 21 -> 12 -3.274588e-02 -3.269729e-03 -3.574748e-04 3.291066e-02 -8.323174e-02 -8.310824e-03 -9.086104e-04 8.365057e-02 | |
1331 | - Transition dipole moment: 21 -> 13 -5.175627e-03 -4.628700e-04 -6.021492e-04 5.231056e-03 -1.315513e-02 -1.176498e-03 -1.530511e-03 1.329602e-02 | |
1332 | - Transition dipole moment: 21 -> 14 -9.373409e-04 -3.714034e-04 -4.217147e-04 1.092882e-03 -2.382483e-03 -9.440136e-04 -1.071892e-03 2.777830e-03 | |
1333 | - Transition dipole moment: 21 -> 15 -1.562794e-02 -2.822507e-03 7.357461e-04 1.589781e-02 -3.972227e-02 -7.174099e-03 1.870080e-03 4.040822e-02 | |
1334 | - Transition dipole moment: 21 -> 16 -5.093996e-04 -1.524189e-03 1.937447e-05 1.607176e-03 -1.294765e-03 -3.874102e-03 4.924499e-05 4.085035e-03 | |
1335 | - Transition dipole moment: 21 -> 17 -4.684847e-04 -1.431131e-03 -2.824914e-05 1.506125e-03 -1.190770e-03 -3.637572e-03 -7.180216e-05 3.828187e-03 | |
1336 | - Transition dipole moment: 21 -> 18 -2.704839e-02 -3.465647e-03 -1.343631e-04 2.726984e-02 -6.875017e-02 -8.808798e-03 -3.415169e-04 6.931304e-02 | |
1337 | - Transition dipole moment: 21 -> 19 -5.229968e-03 4.246045e-04 2.974736e-04 5.255601e-03 -1.329325e-02 1.079237e-03 7.561026e-04 1.335841e-02 | |
1338 | - Transition dipole moment: 21 -> 20 2.741896e-03 -2.507640e-04 -1.105714e-04 2.755559e-03 6.969207e-03 -6.373787e-04 -2.810446e-04 7.003933e-03 | |
1339 | 1108 | Transition dipole moment: 21 -> 22 -7.835192e-05 -6.274326e-04 1.396097e-04 6.475350e-04 -1.991508e-04 -1.594775e-03 3.548524e-04 1.645870e-03 |
1340 | 1109 | Transition dipole moment: 21 -> 23 9.068915e-03 1.084716e-03 -6.718416e-06 9.133558e-03 2.305089e-02 2.757075e-03 -1.707651e-05 2.321519e-02 |
1341 | 1110 | Transition dipole moment: 21 -> 24 1.031540e-03 4.472447e-04 -5.053879e-05 1.125459e-03 2.621914e-03 1.136783e-03 -1.284568e-04 2.860631e-03 |
@@ -1364,28 +1133,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1364 | 1133 | Transition dipole moment: 21 -> 47 -3.463722e-03 -2.365069e-04 2.400602e-05 3.471870e-03 -8.803904e-03 -6.011408e-04 6.101724e-05 8.824614e-03 |
1365 | 1134 | Transition dipole moment: 21 -> 48 3.522039e-04 -1.303297e-04 5.595953e-05 3.796905e-04 8.952132e-04 -3.312650e-04 1.422350e-04 9.650771e-04 |
1366 | 1135 | Transition dipole moment: 21 -> 49 8.456583e-05 1.940772e-05 1.680685e-06 8.678055e-05 2.149449e-04 4.932952e-05 4.271876e-06 2.205742e-04 |
1367 | - Transition dipole moment: 22 -> 0 -3.536317e-02 9.299306e-05 7.548023e-03 3.615986e-02 -8.988423e-02 2.363648e-04 1.918516e-02 9.190920e-02 | |
1368 | - Transition dipole moment: 22 -> 1 -8.246766e-04 2.052318e-07 -2.243668e-05 8.249818e-04 -2.096119e-03 5.216473e-07 -5.702836e-05 2.096895e-03 | |
1369 | - Transition dipole moment: 22 -> 2 -3.547052e-03 -4.409777e-04 3.767441e-05 3.574558e-03 -9.015710e-03 -1.120854e-03 9.575883e-05 9.085621e-03 | |
1370 | - Transition dipole moment: 22 -> 3 -1.545292e-03 -3.087820e-05 -1.491562e-04 1.552781e-03 -3.927743e-03 -7.848458e-05 -3.791174e-04 3.946777e-03 | |
1371 | - Transition dipole moment: 22 -> 4 -1.015100e-02 1.282227e-03 -1.367824e-03 1.032268e-02 -2.580126e-02 3.259096e-03 -3.476662e-03 2.623764e-02 | |
1372 | - Transition dipole moment: 22 -> 5 3.416367e-04 -3.321271e-04 1.419653e-05 4.766819e-04 8.683540e-04 -8.441831e-04 3.608399e-05 1.211605e-03 | |
1373 | - Transition dipole moment: 22 -> 6 -4.735565e-04 3.891703e-04 4.151828e-04 7.403284e-04 -1.203661e-03 9.891725e-04 1.055290e-03 1.881727e-03 | |
1374 | - Transition dipole moment: 22 -> 7 -3.779185e-03 -1.076249e-03 -1.141501e-04 3.931105e-03 -9.605733e-03 -2.735552e-03 -2.901406e-04 9.991873e-03 | |
1375 | - Transition dipole moment: 22 -> 8 -1.373337e-03 -7.386471e-04 3.548169e-04 1.599234e-03 -3.490676e-03 -1.877454e-03 9.018549e-04 4.064849e-03 | |
1376 | - Transition dipole moment: 22 -> 9 7.731568e-03 2.202738e-04 -1.463902e-03 7.872018e-03 1.965169e-02 5.598802e-04 -3.720867e-03 2.000868e-02 | |
1377 | - Transition dipole moment: 22 -> 10 -1.992037e-03 3.493869e-05 4.439167e-05 1.992838e-03 -5.063255e-03 8.880531e-05 1.128324e-04 5.065290e-03 | |
1378 | - Transition dipole moment: 22 -> 11 2.607864e-02 3.735774e-03 4.218073e-04 2.634824e-02 6.628531e-02 9.495393e-03 1.072128e-03 6.697055e-02 | |
1379 | - Transition dipole moment: 22 -> 12 -9.174747e-03 -3.198213e-04 -1.254646e-04 9.181177e-03 -2.331988e-02 -8.129048e-04 -3.188994e-04 2.333623e-02 | |
1380 | - Transition dipole moment: 22 -> 13 -1.035299e-02 -4.936265e-03 -1.945303e-05 1.146959e-02 -2.631467e-02 -1.254674e-02 -4.944469e-05 2.915279e-02 | |
1381 | - Transition dipole moment: 22 -> 14 4.360631e-03 1.524090e-03 -1.111205e-05 4.619315e-03 1.108362e-02 3.873850e-03 -2.824402e-05 1.174113e-02 | |
1382 | - Transition dipole moment: 22 -> 15 3.040100e-03 5.747914e-04 -1.726801e-04 3.098776e-03 7.727165e-03 1.460974e-03 -4.389092e-04 7.876304e-03 | |
1383 | - Transition dipole moment: 22 -> 16 3.896472e-03 -6.256048e-04 1.275096e-03 4.147258e-03 9.903847e-03 -1.590129e-03 3.240971e-03 1.054128e-02 | |
1384 | - Transition dipole moment: 22 -> 17 -8.244201e-03 3.384242e-03 9.384154e-04 8.961058e-03 -2.095467e-02 8.601887e-03 2.385215e-03 2.277674e-02 | |
1385 | - Transition dipole moment: 22 -> 18 -2.057106e-03 3.176834e-04 -3.711618e-05 2.081822e-03 -5.228642e-03 8.074709e-04 -9.433993e-05 5.291466e-03 | |
1386 | - Transition dipole moment: 22 -> 19 1.468601e-02 -3.768472e-03 -2.546376e-03 1.537414e-02 3.732812e-02 -9.578502e-03 -6.472244e-03 3.907719e-02 | |
1387 | - Transition dipole moment: 22 -> 20 -2.397665e-02 1.364165e-03 -5.070556e-04 2.402078e-02 -6.094257e-02 3.467362e-03 -1.288807e-03 6.105474e-02 | |
1388 | - Transition dipole moment: 22 -> 21 -7.835192e-05 -6.274326e-04 1.396097e-04 6.475350e-04 -1.991508e-04 -1.594775e-03 3.548524e-04 1.645870e-03 | |
1389 | 1136 | Transition dipole moment: 22 -> 23 -9.059144e-06 -2.369739e-04 1.775390e-04 2.962411e-04 -2.302605e-05 -6.023278e-04 4.512592e-04 7.529700e-04 |
1390 | 1137 | Transition dipole moment: 22 -> 24 7.150269e-03 1.907899e-04 -4.666463e-05 7.152967e-03 1.817418e-02 4.849396e-04 -1.186097e-04 1.818103e-02 |
1391 | 1138 | Transition dipole moment: 22 -> 25 -1.666881e-02 -4.175021e-03 -8.181056e-05 1.718391e-02 -4.236789e-02 -1.061185e-02 -2.079418e-04 4.367714e-02 |
@@ -1413,29 +1160,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1413 | 1160 | Transition dipole moment: 22 -> 47 4.986259e-03 6.611700e-05 -4.254834e-04 5.004817e-03 1.267381e-02 1.680527e-04 -1.081471e-03 1.272098e-02 |
1414 | 1161 | Transition dipole moment: 22 -> 48 5.612945e-03 -9.066326e-04 -4.444240e-05 5.685870e-03 1.426669e-02 -2.304431e-03 -1.129613e-04 1.445204e-02 |
1415 | 1162 | Transition dipole moment: 22 -> 49 -4.937311e-05 -6.546496e-05 6.071947e-06 8.222064e-05 -1.254940e-04 -1.663954e-04 1.543335e-05 2.089841e-04 |
1416 | - Transition dipole moment: 23 -> 0 5.463321e-03 -5.923673e-02 8.626612e-01 8.647098e-01 1.388638e-02 -1.505648e-01 2.192666e+00 2.197874e+00 | |
1417 | - Transition dipole moment: 23 -> 1 -1.133564e-02 -1.608425e-03 -3.601030e-04 1.145484e-02 -2.881233e-02 -4.088208e-03 -9.152906e-04 2.911531e-02 | |
1418 | - Transition dipole moment: 23 -> 2 1.085327e-03 8.544061e-05 6.034296e-06 1.088702e-03 2.758628e-03 2.171684e-04 1.533765e-05 2.767205e-03 | |
1419 | - Transition dipole moment: 23 -> 3 -6.841702e-03 -9.636099e-04 -5.875998e-05 6.909478e-03 -1.738988e-02 -2.449253e-03 -1.493530e-04 1.756215e-02 | |
1420 | - Transition dipole moment: 23 -> 4 5.676542e-04 9.401805e-05 -1.055450e-05 5.754842e-04 1.442833e-03 2.389701e-04 -2.682686e-05 1.462735e-03 | |
1421 | - Transition dipole moment: 23 -> 5 2.518566e-04 7.075544e-05 -5.806851e-05 2.679739e-04 6.401557e-04 1.798424e-04 -1.475955e-04 6.811219e-04 | |
1422 | - Transition dipole moment: 23 -> 6 5.696386e-04 3.169682e-04 -4.865626e-05 6.537005e-04 1.447877e-03 8.056530e-04 -1.236719e-04 1.661541e-03 | |
1423 | - Transition dipole moment: 23 -> 7 -2.392891e-02 -5.291576e-03 -6.302951e-04 2.451512e-02 -6.082124e-02 -1.344985e-02 -1.602051e-03 6.231122e-02 | |
1424 | - Transition dipole moment: 23 -> 8 5.013095e-03 -4.858758e-03 2.112897e-03 7.294038e-03 1.274202e-02 -1.234973e-02 5.370450e-03 1.853960e-02 | |
1425 | - Transition dipole moment: 23 -> 9 -9.691139e-04 8.377403e-04 -9.031493e-05 1.284191e-03 -2.463242e-03 2.129324e-03 -2.295577e-04 3.264090e-03 | |
1426 | - Transition dipole moment: 23 -> 10 2.837009e-02 3.780321e-03 -2.814646e-05 2.862086e-02 7.210958e-02 9.608619e-03 -7.154118e-05 7.274697e-02 | |
1427 | - Transition dipole moment: 23 -> 11 -6.233021e-03 -7.702129e-04 -2.063866e-04 6.283819e-03 -1.584276e-02 -1.957686e-03 -5.245826e-04 1.597188e-02 | |
1428 | - Transition dipole moment: 23 -> 12 -5.290987e-02 -4.750911e-03 -1.382640e-03 5.314073e-02 -1.344835e-01 -1.207561e-02 -3.514321e-03 1.350703e-01 | |
1429 | - Transition dipole moment: 23 -> 13 2.179563e-03 1.936010e-03 -7.417833e-05 2.916185e-03 5.539899e-03 4.920848e-03 -1.885426e-04 7.412204e-03 | |
1430 | - Transition dipole moment: 23 -> 14 -1.033148e-03 6.288432e-04 1.644512e-04 1.220608e-03 -2.626002e-03 1.598360e-03 4.179935e-04 3.102476e-03 | |
1431 | - Transition dipole moment: 23 -> 15 -7.801562e-02 -1.225391e-02 -3.788265e-04 7.897303e-02 -1.982960e-01 -3.114634e-02 -9.628811e-04 2.007295e-01 | |
1432 | - Transition dipole moment: 23 -> 16 -1.084602e-02 -3.376661e-04 2.542136e-04 1.085425e-02 -2.756784e-02 -8.582618e-04 6.461466e-04 2.758876e-02 | |
1433 | - Transition dipole moment: 23 -> 17 -2.894405e-04 -3.074599e-04 5.690022e-04 7.085697e-04 -7.356845e-04 -7.814853e-04 1.446260e-03 1.801005e-03 | |
1434 | - Transition dipole moment: 23 -> 18 5.131161e-02 7.649635e-03 4.103999e-03 5.204077e-02 1.304211e-01 1.944344e-02 1.043133e-02 1.322745e-01 | |
1435 | - Transition dipole moment: 23 -> 19 9.386475e-04 -1.319530e-03 5.523710e-04 1.710945e-03 2.385804e-03 -3.353911e-03 1.403987e-03 4.348789e-03 | |
1436 | - Transition dipole moment: 23 -> 20 -1.859133e-03 -3.661399e-04 -1.344389e-04 1.899607e-03 -4.725445e-03 -9.306351e-04 -3.417097e-04 4.828320e-03 | |
1437 | - Transition dipole moment: 23 -> 21 9.068915e-03 1.084716e-03 -6.718416e-06 9.133558e-03 2.305089e-02 2.757075e-03 -1.707651e-05 2.321519e-02 | |
1438 | - Transition dipole moment: 23 -> 22 -9.059144e-06 -2.369739e-04 1.775390e-04 2.962411e-04 -2.302605e-05 -6.023278e-04 4.512592e-04 7.529700e-04 | |
1439 | 1163 | Transition dipole moment: 23 -> 24 -1.813998e-03 -1.566255e-03 7.314204e-04 2.505737e-03 -4.610725e-03 -3.981024e-03 1.859085e-03 6.368951e-03 |
1440 | 1164 | Transition dipole moment: 23 -> 25 5.704478e-03 1.230802e-03 -7.641776e-05 5.836248e-03 1.449934e-02 3.128388e-03 -1.942346e-04 1.483427e-02 |
1441 | 1165 | Transition dipole moment: 23 -> 26 -9.624140e-03 -1.494182e-03 -3.269585e-03 1.027360e-02 -2.446213e-02 -3.797834e-03 -8.310457e-03 2.611289e-02 |
@@ -1462,30 +1186,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1462 | 1186 | Transition dipole moment: 23 -> 47 -4.291661e-05 -3.116906e-04 1.906536e-04 3.678881e-04 -1.090832e-04 -7.922386e-04 4.845932e-04 9.350785e-04 |
1463 | 1187 | Transition dipole moment: 23 -> 48 -6.758644e-04 -1.003643e-04 4.094254e-06 6.832880e-04 -1.717876e-03 -2.551007e-04 1.040656e-05 1.736745e-03 |
1464 | 1188 | Transition dipole moment: 23 -> 49 -1.747690e-04 -4.130456e-05 2.658108e-06 1.796032e-04 -4.442185e-04 -1.049857e-04 6.756237e-06 4.565060e-04 |
1465 | - Transition dipole moment: 24 -> 0 4.299144e-02 8.143681e-01 9.296589e-02 8.207839e-01 1.092734e-01 2.069918e+00 2.362958e-01 2.086225e+00 | |
1466 | - Transition dipole moment: 24 -> 1 -1.419295e-03 -1.886510e-06 -1.250249e-04 1.424792e-03 -3.607488e-03 -4.795031e-06 -3.177816e-04 3.621461e-03 | |
1467 | - Transition dipole moment: 24 -> 2 -6.880637e-03 1.846973e-03 -1.050683e-03 7.201279e-03 -1.748884e-02 4.694539e-03 -2.670570e-03 1.830383e-02 | |
1468 | - Transition dipole moment: 24 -> 3 -2.919149e-04 -1.330434e-04 -2.998593e-05 3.222018e-04 -7.419739e-04 -3.381626e-04 -7.621665e-05 8.189555e-04 | |
1469 | - Transition dipole moment: 24 -> 4 -5.858214e-03 -3.340007e-04 -1.124637e-04 5.868806e-03 -1.489010e-02 -8.489454e-04 -2.858542e-04 1.491702e-02 | |
1470 | - Transition dipole moment: 24 -> 5 2.771364e-03 -5.093649e-04 1.590711e-04 2.822271e-03 7.044106e-03 -1.294677e-03 4.043186e-04 7.173499e-03 | |
1471 | - Transition dipole moment: 24 -> 6 -4.031983e-03 -1.793847e-03 7.963574e-05 4.413741e-03 -1.024828e-02 -4.559505e-03 2.024139e-04 1.121861e-02 | |
1472 | - Transition dipole moment: 24 -> 7 1.215729e-03 3.024100e-04 3.365594e-04 1.297197e-03 3.090074e-03 7.686497e-04 8.554488e-04 3.297147e-03 | |
1473 | - Transition dipole moment: 24 -> 8 -3.338390e-03 -1.992600e-03 3.019294e-04 3.899547e-03 -8.485343e-03 -5.064684e-03 7.674282e-04 9.911661e-03 | |
1474 | - Transition dipole moment: 24 -> 9 -2.490024e-02 -3.983678e-03 3.289681e-04 2.521904e-02 -6.329011e-02 -1.012550e-02 8.361536e-04 6.410041e-02 | |
1475 | - Transition dipole moment: 24 -> 10 -5.262455e-03 7.469520e-04 -3.686757e-04 5.327972e-03 -1.337583e-02 1.898563e-03 -9.370803e-04 1.354236e-02 | |
1476 | - Transition dipole moment: 24 -> 11 3.770237e-02 -1.574659e-03 3.102967e-03 3.786260e-02 9.582988e-02 -4.002384e-03 7.886957e-03 9.623715e-02 | |
1477 | - Transition dipole moment: 24 -> 12 -1.029904e-02 -3.890285e-04 -6.129193e-04 1.032459e-02 -2.617755e-02 -9.888120e-04 -1.557886e-03 2.624250e-02 | |
1478 | - Transition dipole moment: 24 -> 13 1.085210e-02 -2.212308e-03 1.489170e-03 1.117497e-02 2.758329e-02 -5.623127e-03 3.785095e-03 2.840395e-02 | |
1479 | - Transition dipole moment: 24 -> 14 4.746576e-04 2.422781e-03 -7.217413e-04 2.572174e-03 1.206460e-03 6.158097e-03 -1.834484e-03 6.537815e-03 | |
1480 | - Transition dipole moment: 24 -> 15 -4.670657e-03 1.390257e-04 -3.670700e-04 4.687121e-03 -1.187163e-02 3.533682e-04 -9.329989e-04 1.191348e-02 | |
1481 | - Transition dipole moment: 24 -> 16 6.517311e-02 -4.416801e-03 4.005507e-03 6.544529e-02 1.656536e-01 -1.122639e-02 1.018099e-02 1.663454e-01 | |
1482 | - Transition dipole moment: 24 -> 17 -3.796369e-02 7.398527e-03 -5.323946e-03 3.904260e-02 -9.649409e-02 1.880518e-02 -1.353212e-02 9.923640e-02 | |
1483 | - Transition dipole moment: 24 -> 18 6.243499e-03 8.041066e-04 6.530662e-04 6.328852e-03 1.586939e-02 2.043835e-03 1.659929e-03 1.608634e-02 | |
1484 | - Transition dipole moment: 24 -> 19 3.162513e-03 8.699500e-03 -2.297547e-05 9.256528e-03 8.038309e-03 2.211193e-02 -5.839783e-05 2.352775e-02 | |
1485 | - Transition dipole moment: 24 -> 20 4.206239e-03 3.656407e-03 1.445071e-03 5.757603e-03 1.069120e-02 9.293661e-03 3.673004e-03 1.463437e-02 | |
1486 | - Transition dipole moment: 24 -> 21 1.031540e-03 4.472447e-04 -5.053879e-05 1.125459e-03 2.621914e-03 1.136783e-03 -1.284568e-04 2.860631e-03 | |
1487 | - Transition dipole moment: 24 -> 22 7.150269e-03 1.907899e-04 -4.666463e-05 7.152967e-03 1.817418e-02 4.849396e-04 -1.186097e-04 1.818103e-02 | |
1488 | - Transition dipole moment: 24 -> 23 -1.813998e-03 -1.566255e-03 7.314204e-04 2.505737e-03 -4.610725e-03 -3.981024e-03 1.859085e-03 6.368951e-03 | |
1489 | 1189 | Transition dipole moment: 24 -> 25 1.049151e-02 3.075313e-03 1.141468e-03 1.099238e-02 2.666677e-02 7.816668e-03 2.901323e-03 2.793984e-02 |
1490 | 1190 | Transition dipole moment: 24 -> 26 1.230407e-02 2.652437e-03 -3.321649e-04 1.259111e-02 3.127384e-02 6.741823e-03 -8.442791e-04 3.200341e-02 |
1491 | 1191 | Transition dipole moment: 24 -> 27 -3.314669e-03 3.846212e-04 -4.434720e-04 3.366248e-03 -8.425049e-03 9.776099e-04 -1.127194e-03 8.556152e-03 |
@@ -1511,31 +1211,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1511 | 1211 | Transition dipole moment: 24 -> 47 -5.258027e-03 1.273206e-03 -1.133031e-04 5.411168e-03 -1.336457e-02 3.236167e-03 -2.879878e-04 1.375382e-02 |
1512 | 1212 | Transition dipole moment: 24 -> 48 5.843345e-03 -2.278715e-03 5.086884e-04 6.292535e-03 1.485231e-02 -5.791917e-03 1.292957e-03 1.599403e-02 |
1513 | 1213 | Transition dipole moment: 24 -> 49 -1.117325e-03 4.370390e-04 -2.557100e-05 1.200030e-03 -2.839958e-03 1.110842e-03 -6.499501e-05 3.050173e-03 |
1514 | - Transition dipole moment: 25 -> 0 8.066254e-01 1.988664e-01 2.930829e-03 8.307833e-01 2.050238e+00 5.054681e-01 7.449427e-03 2.111641e+00 | |
1515 | - Transition dipole moment: 25 -> 1 -1.614898e-04 1.988937e-04 1.073462e-04 2.777785e-04 -4.104661e-04 5.055376e-04 2.728468e-04 7.060426e-04 | |
1516 | - Transition dipole moment: 25 -> 2 -2.731726e-03 2.479162e-03 3.461060e-05 3.689142e-03 -6.943356e-03 6.301403e-03 8.797139e-05 9.376866e-03 | |
1517 | - Transition dipole moment: 25 -> 3 1.371238e-04 1.034079e-05 6.130229e-06 1.376497e-04 3.485340e-04 2.628368e-05 1.558149e-05 3.498708e-04 | |
1518 | - Transition dipole moment: 25 -> 4 -3.901675e-03 -5.566985e-04 -3.881961e-05 3.941382e-03 -9.917072e-03 -1.414987e-03 -9.866962e-05 1.001800e-02 | |
1519 | - Transition dipole moment: 25 -> 5 -1.093602e-02 -8.863572e-04 -1.165191e-04 1.097250e-02 -2.779659e-02 -2.252896e-03 -2.961621e-04 2.788931e-02 | |
1520 | - Transition dipole moment: 25 -> 6 4.980512e-03 1.516572e-04 6.405074e-05 4.983232e-03 1.265920e-02 3.854743e-04 1.628008e-04 1.266612e-02 | |
1521 | - Transition dipole moment: 25 -> 7 9.679435e-03 -9.835263e-04 1.726482e-04 9.730806e-03 2.460267e-02 -2.499875e-03 4.388280e-04 2.473325e-02 | |
1522 | - Transition dipole moment: 25 -> 8 2.837320e-03 -4.450267e-04 5.369653e-05 2.872510e-03 7.211748e-03 -1.131145e-03 1.364830e-04 7.301194e-03 | |
1523 | - Transition dipole moment: 25 -> 9 2.478149e-02 4.989621e-03 2.819143e-04 2.528039e-02 6.298827e-02 1.268235e-02 7.165547e-04 6.425635e-02 | |
1524 | - Transition dipole moment: 25 -> 10 -1.374879e-03 5.889084e-04 -4.684318e-04 1.567334e-03 -3.494596e-03 1.496856e-03 -1.190635e-03 3.983766e-03 | |
1525 | - Transition dipole moment: 25 -> 11 3.555203e-03 -1.269626e-02 1.600386e-03 1.328141e-02 9.036426e-03 -3.227069e-02 4.067777e-03 3.375798e-02 | |
1526 | - Transition dipole moment: 25 -> 12 -5.497955e-03 -5.056689e-04 1.757036e-04 5.523956e-03 -1.397441e-02 -1.285282e-03 4.465940e-04 1.404050e-02 | |
1527 | - Transition dipole moment: 25 -> 13 1.067626e-02 -2.519683e-03 2.781159e-03 1.131663e-02 2.713635e-02 -6.404397e-03 7.069003e-03 2.876402e-02 | |
1528 | - Transition dipole moment: 25 -> 14 -1.440858e-02 -2.650893e-04 -1.252356e-03 1.446533e-02 -3.662296e-02 -6.737900e-04 -3.183172e-03 3.676721e-02 | |
1529 | - Transition dipole moment: 25 -> 15 6.251001e-03 1.074717e-03 -8.423085e-06 6.342720e-03 1.588846e-02 2.731659e-03 -2.140935e-05 1.612159e-02 | |
1530 | - Transition dipole moment: 25 -> 16 -3.905610e-02 -7.320650e-03 2.143621e-04 3.973684e-02 -9.927072e-02 -1.860724e-02 5.448543e-04 1.010010e-01 | |
1531 | - Transition dipole moment: 25 -> 17 -3.781602e-02 -3.527080e-03 -9.467967e-04 3.799195e-02 -9.611875e-02 -8.964945e-03 -2.406518e-03 9.656592e-02 | |
1532 | - Transition dipole moment: 25 -> 18 1.282303e-03 -2.703074e-04 -1.305428e-04 1.316969e-03 3.259289e-03 -6.870530e-04 -3.318069e-04 3.347403e-03 | |
1533 | - Transition dipole moment: 25 -> 19 -1.177272e-01 -1.154062e-02 -6.509226e-04 1.182933e-01 -2.992327e-01 -2.933334e-02 -1.654481e-03 3.006715e-01 | |
1534 | - Transition dipole moment: 25 -> 20 -2.061896e-02 1.940975e-03 -1.327116e-03 2.075259e-02 -5.240817e-02 4.933468e-03 -3.373194e-03 5.274783e-02 | |
1535 | - Transition dipole moment: 25 -> 21 -3.622089e-03 -2.505729e-04 -2.335272e-04 3.638248e-03 -9.206434e-03 -6.368930e-04 -5.935670e-04 9.247507e-03 | |
1536 | - Transition dipole moment: 25 -> 22 -1.666881e-02 -4.175021e-03 -8.181056e-05 1.718391e-02 -4.236789e-02 -1.061185e-02 -2.079418e-04 4.367714e-02 | |
1537 | - Transition dipole moment: 25 -> 23 5.704478e-03 1.230802e-03 -7.641776e-05 5.836248e-03 1.449934e-02 3.128388e-03 -1.942346e-04 1.483427e-02 | |
1538 | - Transition dipole moment: 25 -> 24 1.049151e-02 3.075313e-03 1.141468e-03 1.099238e-02 2.666677e-02 7.816668e-03 2.901323e-03 2.793984e-02 | |
1539 | 1214 | Transition dipole moment: 25 -> 26 -3.216637e-02 -9.364432e-03 -3.754192e-04 3.350387e-02 -8.175878e-02 -2.380202e-02 -9.542206e-04 8.515835e-02 |
1540 | 1215 | Transition dipole moment: 25 -> 27 3.040705e-02 3.184022e-03 1.203709e-03 3.059698e-02 7.728702e-02 8.092977e-03 3.059523e-03 7.776979e-02 |
1541 | 1216 | Transition dipole moment: 25 -> 28 -1.878429e-01 -6.395864e-02 -4.623285e-03 1.984868e-01 -4.774491e-01 -1.625667e-01 -1.175122e-02 5.045034e-01 |
@@ -1560,32 +1235,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1560 | 1235 | Transition dipole moment: 25 -> 47 -4.055491e-04 5.157296e-04 -2.267426e-05 6.564764e-04 -1.030803e-03 1.310854e-03 -5.763223e-05 1.668597e-03 |
1561 | 1236 | Transition dipole moment: 25 -> 48 -1.280728e-03 1.890408e-04 1.144217e-04 1.299651e-03 -3.255286e-03 4.804939e-04 2.908311e-04 3.303384e-03 |
1562 | 1237 | Transition dipole moment: 25 -> 49 -2.023754e-02 -3.889746e-04 -3.892678e-04 2.024502e-02 -5.143871e-02 -9.886750e-04 -9.894203e-04 5.145773e-02 |
1563 | - Transition dipole moment: 26 -> 0 -1.914638e-02 7.025384e-02 -1.378360e-01 1.558876e-01 -4.866526e-02 1.785675e-01 -3.503443e-01 3.962269e-01 | |
1564 | - Transition dipole moment: 26 -> 1 6.169851e-03 -1.405066e-03 -7.010707e-04 6.366535e-03 1.568220e-02 -3.571323e-03 -1.781944e-03 1.618212e-02 | |
1565 | - Transition dipole moment: 26 -> 2 2.407892e-03 5.212790e-04 2.670565e-05 2.463816e-03 6.120252e-03 1.324959e-03 6.787901e-05 6.262396e-03 | |
1566 | - Transition dipole moment: 26 -> 3 8.199461e-03 6.885856e-04 2.648721e-04 8.232585e-03 2.084095e-02 1.750210e-03 6.732379e-04 2.092515e-02 | |
1567 | - Transition dipole moment: 26 -> 4 -2.580882e-03 -4.748700e-04 -1.309710e-04 2.627472e-03 -6.559949e-03 -1.206999e-03 -3.328952e-04 6.678368e-03 | |
1568 | - Transition dipole moment: 26 -> 5 -9.027046e-04 -1.122362e-04 1.213455e-05 9.097361e-04 -2.294447e-03 -2.852761e-04 3.084295e-05 2.312319e-03 | |
1569 | - Transition dipole moment: 26 -> 6 8.850221e-04 -4.861596e-04 6.438501e-05 1.011811e-03 2.249502e-03 -1.235695e-03 1.636504e-04 2.571766e-03 | |
1570 | - Transition dipole moment: 26 -> 7 2.513530e-02 -9.759662e-04 1.591458e-03 2.520453e-02 6.388757e-02 -2.480659e-03 4.045083e-03 6.406354e-02 | |
1571 | - Transition dipole moment: 26 -> 8 -1.012457e-01 6.179792e-03 -2.765367e-03 1.014719e-01 -2.573411e-01 1.570747e-02 -7.028862e-03 2.579158e-01 | |
1572 | - Transition dipole moment: 26 -> 9 4.904006e-03 -7.916510e-04 3.072364e-04 4.976985e-03 1.246474e-02 -2.012177e-03 7.809173e-04 1.265024e-02 | |
1573 | - Transition dipole moment: 26 -> 10 2.039595e-02 5.930119e-03 4.464258e-04 2.124524e-02 5.184134e-02 1.507286e-02 1.134701e-03 5.400003e-02 | |
1574 | - Transition dipole moment: 26 -> 11 4.623277e-03 1.148393e-03 2.144860e-04 4.768595e-03 1.175120e-02 2.918923e-03 5.451691e-04 1.212056e-02 | |
1575 | - Transition dipole moment: 26 -> 12 4.607060e-02 -5.822987e-03 1.325807e-03 4.645605e-02 1.170998e-01 -1.480056e-02 3.369866e-03 1.180795e-01 | |
1576 | - Transition dipole moment: 26 -> 13 4.524843e-04 -6.418857e-04 -9.386363e-05 7.909297e-04 1.150101e-03 -1.631511e-03 -2.385776e-04 2.010343e-03 | |
1577 | - Transition dipole moment: 26 -> 14 9.944456e-03 5.019241e-04 3.854955e-05 9.957189e-03 2.527629e-02 1.275764e-03 9.798321e-05 2.530866e-02 | |
1578 | - Transition dipole moment: 26 -> 15 1.073364e-02 -7.827265e-04 -2.638542e-04 1.076538e-02 2.728221e-02 -1.989493e-03 -6.706507e-04 2.736287e-02 | |
1579 | - Transition dipole moment: 26 -> 16 3.474098e-03 -9.292259e-04 -1.354457e-04 3.598773e-03 8.830279e-03 -2.361857e-03 -3.442687e-04 9.147170e-03 | |
1580 | - Transition dipole moment: 26 -> 17 -5.571395e-03 -2.909878e-04 -4.229481e-04 5.594998e-03 -1.416108e-02 -7.396174e-04 -1.075027e-03 1.422107e-02 | |
1581 | - Transition dipole moment: 26 -> 18 6.074042e-03 6.516025e-05 2.450360e-03 6.550000e-03 1.543868e-02 1.656209e-04 6.228195e-03 1.664844e-02 | |
1582 | - Transition dipole moment: 26 -> 19 -1.120248e-03 -5.455953e-04 -1.323930e-04 1.253059e-03 -2.847387e-03 -1.386765e-03 -3.365096e-04 3.184960e-03 | |
1583 | - Transition dipole moment: 26 -> 20 -8.352341e-03 -1.679177e-03 -1.810142e-04 8.521385e-03 -2.122954e-02 -4.268043e-03 -4.600922e-04 2.165921e-02 | |
1584 | - Transition dipole moment: 26 -> 21 1.188292e-02 4.269868e-03 4.937894e-04 1.263643e-02 3.020338e-02 1.085292e-02 1.255088e-03 3.211861e-02 | |
1585 | - Transition dipole moment: 26 -> 22 -4.924358e-04 -1.765005e-04 -1.689588e-04 5.497204e-04 -1.251647e-03 -4.486197e-04 -4.294506e-04 1.397250e-03 | |
1586 | - Transition dipole moment: 26 -> 23 -9.624140e-03 -1.494182e-03 -3.269585e-03 1.027360e-02 -2.446213e-02 -3.797834e-03 -8.310457e-03 2.611289e-02 | |
1587 | - Transition dipole moment: 26 -> 24 1.230407e-02 2.652437e-03 -3.321649e-04 1.259111e-02 3.127384e-02 6.741823e-03 -8.442791e-04 3.200341e-02 | |
1588 | - Transition dipole moment: 26 -> 25 -3.216637e-02 -9.364432e-03 -3.754192e-04 3.350387e-02 -8.175878e-02 -2.380202e-02 -9.542206e-04 8.515835e-02 | |
1589 | 1238 | Transition dipole moment: 26 -> 27 3.256431e-01 4.472735e-02 9.248236e-03 3.288305e-01 8.277025e-01 1.136856e-01 2.350668e-02 8.358040e-01 |
1590 | 1239 | Transition dipole moment: 26 -> 28 -2.883979e-02 5.461355e-03 1.270666e-02 3.198467e-02 -7.330345e-02 1.388138e-02 3.229710e-02 8.129694e-02 |
1591 | 1240 | Transition dipole moment: 26 -> 29 -6.750106e-02 3.458431e-02 2.795308e-02 8.083219e-02 -1.715706e-01 8.790457e-02 7.104967e-02 2.054550e-01 |
@@ -1609,33 +1258,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1609 | 1258 | Transition dipole moment: 26 -> 47 -1.039459e-03 1.710635e-04 1.028927e-04 1.058454e-03 -2.642042e-03 4.348001e-04 2.615273e-04 2.690323e-03 |
1610 | 1259 | Transition dipole moment: 26 -> 48 1.404542e-03 1.790989e-04 5.336229e-05 1.416920e-03 3.569991e-03 4.552240e-04 1.356334e-04 3.601452e-03 |
1611 | 1260 | Transition dipole moment: 26 -> 49 -5.724935e-04 -4.349157e-04 6.951274e-06 7.189915e-04 -1.455134e-03 -1.105446e-03 1.766838e-05 1.827495e-03 |
1612 | - Transition dipole moment: 27 -> 0 2.257392e-02 -8.859168e-02 1.345919e-01 1.627054e-01 5.737719e-02 -2.251776e-01 3.420986e-01 4.135560e-01 | |
1613 | - Transition dipole moment: 27 -> 1 8.392539e-03 8.051267e-04 -9.806258e-06 8.431075e-03 2.133171e-02 2.046428e-03 -2.492503e-05 2.142966e-02 | |
1614 | - Transition dipole moment: 27 -> 2 -2.471130e-03 5.563997e-05 -1.025189e-04 2.473882e-03 -6.280988e-03 1.414227e-04 -2.605772e-04 6.287981e-03 | |
1615 | - Transition dipole moment: 27 -> 3 -6.621197e-03 2.689864e-03 -6.783333e-04 7.178841e-03 -1.682941e-02 6.836953e-03 -1.724152e-03 1.824680e-02 | |
1616 | - Transition dipole moment: 27 -> 4 3.090810e-03 6.136527e-04 -2.740229e-05 3.151258e-03 7.856056e-03 1.559750e-03 -6.964968e-05 8.009699e-03 | |
1617 | - Transition dipole moment: 27 -> 5 -1.172575e-05 3.924341e-05 2.902993e-05 5.020235e-05 -2.980389e-05 9.974683e-05 7.378675e-05 1.276017e-04 | |
1618 | - Transition dipole moment: 27 -> 6 2.547825e-03 -1.467150e-04 4.669982e-07 2.552046e-03 6.475927e-03 -3.729125e-04 1.186991e-06 6.486656e-03 | |
1619 | - Transition dipole moment: 27 -> 7 3.791872e-02 -1.143944e-02 -1.749400e-03 3.964531e-02 9.637980e-02 -2.907615e-02 -4.446533e-03 1.007684e-01 | |
1620 | - Transition dipole moment: 27 -> 8 -1.583318e-02 -1.312108e-03 -6.794681e-04 1.590198e-02 -4.024395e-02 -3.335047e-03 -1.727036e-03 4.041882e-02 | |
1621 | - Transition dipole moment: 27 -> 9 2.404159e-03 -5.668180e-05 -1.420524e-04 2.409019e-03 6.110765e-03 -1.440708e-04 -3.610613e-04 6.123118e-03 | |
1622 | - Transition dipole moment: 27 -> 10 3.291350e-02 -1.445928e-02 -8.054899e-04 3.595856e-02 8.365778e-02 -3.675183e-02 -2.047352e-03 9.139755e-02 | |
1623 | - Transition dipole moment: 27 -> 11 1.143779e-02 -2.394336e-03 -5.931537e-05 1.168587e-02 2.907198e-02 -6.085795e-03 -1.507647e-04 2.970252e-02 | |
1624 | - Transition dipole moment: 27 -> 12 6.075814e-03 -4.418019e-03 6.067181e-04 7.536745e-03 1.544318e-02 -1.122949e-02 1.542124e-03 1.915650e-02 | |
1625 | - Transition dipole moment: 27 -> 13 -3.544033e-03 1.294869e-03 4.790474e-05 3.773480e-03 -9.008034e-03 3.291229e-03 1.217617e-04 9.591230e-03 | |
1626 | - Transition dipole moment: 27 -> 14 3.306531e-03 4.992463e-04 -7.115047e-04 3.418864e-03 8.404365e-03 1.268958e-03 -1.808465e-03 8.689888e-03 | |
1627 | - Transition dipole moment: 27 -> 15 -1.838369e-03 -9.211458e-04 5.937034e-04 2.140232e-03 -4.672669e-03 -2.341320e-03 1.509044e-03 5.439928e-03 | |
1628 | - Transition dipole moment: 27 -> 16 -3.375096e-03 1.479698e-03 -4.430162e-06 3.685213e-03 -8.578640e-03 3.761017e-03 -1.126035e-05 9.366880e-03 | |
1629 | - Transition dipole moment: 27 -> 17 1.510126e-03 9.563886e-04 2.489262e-04 1.804751e-03 3.838359e-03 2.430898e-03 6.327075e-04 4.587219e-03 | |
1630 | - Transition dipole moment: 27 -> 18 -1.343730e-02 -6.670902e-03 6.884209e-04 1.501786e-02 -3.415423e-02 -1.695574e-02 1.749792e-03 3.817159e-02 | |
1631 | - Transition dipole moment: 27 -> 19 7.275495e-04 1.007054e-03 1.181166e-04 1.247973e-03 1.849247e-03 2.559676e-03 3.002226e-04 3.172032e-03 | |
1632 | - Transition dipole moment: 27 -> 20 2.227207e-03 2.212189e-04 3.454570e-04 2.264670e-03 5.660997e-03 5.622826e-04 8.780642e-04 5.756218e-03 | |
1633 | - Transition dipole moment: 27 -> 21 -6.116384e-03 2.626581e-03 -2.174795e-03 7.002772e-03 -1.554630e-02 6.676104e-03 -5.527780e-03 1.779928e-02 | |
1634 | - Transition dipole moment: 27 -> 22 4.217668e-03 1.662703e-03 -2.968725e-04 4.543285e-03 1.072025e-02 4.226170e-03 -7.545747e-04 1.154788e-02 | |
1635 | - Transition dipole moment: 27 -> 23 2.638488e-02 6.981235e-03 -4.840402e-04 2.729714e-02 6.706369e-02 1.774453e-02 -1.230308e-03 6.938243e-02 | |
1636 | - Transition dipole moment: 27 -> 24 -3.314669e-03 3.846212e-04 -4.434720e-04 3.366248e-03 -8.425049e-03 9.776099e-04 -1.127194e-03 8.556152e-03 | |
1637 | - Transition dipole moment: 27 -> 25 3.040705e-02 3.184022e-03 1.203709e-03 3.059698e-02 7.728702e-02 8.092977e-03 3.059523e-03 7.776979e-02 | |
1638 | - Transition dipole moment: 27 -> 26 3.256431e-01 4.472735e-02 9.248236e-03 3.288305e-01 8.277025e-01 1.136856e-01 2.350668e-02 8.358040e-01 | |
1639 | 1261 | Transition dipole moment: 27 -> 28 -6.667930e-02 -1.601540e-02 7.519967e-04 6.857978e-02 -1.694819e-01 -4.070708e-02 1.911385e-03 1.743125e-01 |
1640 | 1262 | Transition dipole moment: 27 -> 29 -2.445485e-01 -3.969719e-02 -1.056476e-03 2.477518e-01 -6.215805e-01 -1.009002e-01 -2.685294e-03 6.297224e-01 |
1641 | 1263 | Transition dipole moment: 27 -> 30 -3.352074e-02 3.484149e-03 -2.531901e-03 3.379630e-02 -8.520125e-02 8.855826e-03 -6.435451e-03 8.590165e-02 |
@@ -1658,34 +1280,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1658 | 1280 | Transition dipole moment: 27 -> 47 -5.860822e-04 -4.582343e-04 6.588279e-05 7.468679e-04 -1.489673e-03 -1.164716e-03 1.674574e-04 1.898349e-03 |
1659 | 1281 | Transition dipole moment: 27 -> 48 -1.149891e-03 1.402956e-04 -7.442534e-05 1.160806e-03 -2.922732e-03 3.565958e-04 -1.891704e-04 2.950476e-03 |
1660 | 1282 | Transition dipole moment: 27 -> 49 1.240603e-03 7.339391e-05 5.254531e-05 1.243882e-03 3.153299e-03 1.865487e-04 1.335569e-04 3.161634e-03 |
1661 | - Transition dipole moment: 28 -> 0 -9.460232e-02 3.175790e-01 4.293186e-01 5.423288e-01 -2.404552e-01 8.072055e-01 1.091219e+00 1.378463e+00 | |
1662 | - Transition dipole moment: 28 -> 1 8.962287e-03 -1.806477e-04 3.202238e-04 8.969825e-03 2.277987e-02 -4.591608e-04 8.139280e-04 2.279903e-02 | |
1663 | - Transition dipole moment: 28 -> 2 1.500742e-02 5.903773e-04 9.663133e-05 1.501934e-02 3.814506e-02 1.500590e-03 2.456124e-04 3.817536e-02 | |
1664 | - Transition dipole moment: 28 -> 3 -7.086511e-03 -7.233003e-04 -1.708840e-04 7.125378e-03 -1.801212e-02 -1.838446e-03 -4.343439e-04 1.811091e-02 | |
1665 | - Transition dipole moment: 28 -> 4 -2.125143e-03 -1.694870e-03 -1.974104e-04 2.725397e-03 -5.401575e-03 -4.307932e-03 -5.017673e-04 6.927270e-03 | |
1666 | - Transition dipole moment: 28 -> 5 -4.459817e-03 -1.695722e-03 -1.172837e-04 4.772755e-03 -1.133573e-02 -4.310096e-03 -2.981055e-04 1.213114e-02 | |
1667 | - Transition dipole moment: 28 -> 6 -1.768270e-02 4.614290e-04 -9.965973e-05 1.768900e-02 -4.494494e-02 1.172836e-03 -2.533098e-04 4.496096e-02 | |
1668 | - Transition dipole moment: 28 -> 7 6.007740e-04 -1.185924e-03 -9.090397e-04 1.610496e-03 1.527015e-03 -3.014318e-03 -2.310549e-03 4.093473e-03 | |
1669 | - Transition dipole moment: 28 -> 8 -2.091438e-02 1.463236e-03 1.326047e-03 2.100739e-02 -5.315905e-02 3.719177e-03 3.370476e-03 5.339548e-02 | |
1670 | - Transition dipole moment: 28 -> 9 1.596849e-02 -7.262454e-03 -1.339320e-03 1.759346e-02 4.058786e-02 -1.845932e-02 -3.404214e-03 4.471812e-02 | |
1671 | - Transition dipole moment: 28 -> 10 1.242206e-02 -5.566434e-04 1.922845e-04 1.243601e-02 3.157374e-02 -1.414847e-03 4.887386e-04 3.160920e-02 | |
1672 | - Transition dipole moment: 28 -> 11 -3.394020e-02 2.659428e-03 -3.779483e-04 3.404633e-02 -8.626740e-02 6.759593e-03 -9.606488e-04 8.653716e-02 | |
1673 | - Transition dipole moment: 28 -> 12 2.778810e-02 -1.436439e-03 6.924162e-04 2.783381e-02 7.063031e-02 -3.651064e-03 1.759947e-03 7.074650e-02 | |
1674 | - Transition dipole moment: 28 -> 13 -2.135363e-02 -3.892469e-03 -1.284607e-03 2.174349e-02 -5.427554e-02 -9.893672e-03 -3.265146e-03 5.526644e-02 | |
1675 | - Transition dipole moment: 28 -> 14 1.735967e-02 2.535824e-03 6.357963e-04 1.755543e-02 4.412390e-02 6.445424e-03 1.616033e-03 4.462145e-02 | |
1676 | - Transition dipole moment: 28 -> 15 -1.714870e-03 -1.148165e-04 5.343428e-04 1.799857e-03 -4.358767e-03 -2.918345e-04 1.358164e-03 4.574781e-03 | |
1677 | - Transition dipole moment: 28 -> 16 -3.899367e-03 -4.825576e-03 -1.251521e-03 6.329103e-03 -9.911205e-03 -1.226539e-02 -3.181049e-03 1.608698e-02 | |
1678 | - Transition dipole moment: 28 -> 17 1.785095e-03 -1.070848e-03 -1.013207e-03 2.315139e-03 4.537259e-03 -2.721825e-03 -2.575316e-03 5.884497e-03 | |
1679 | - Transition dipole moment: 28 -> 18 -1.349357e-02 1.180683e-04 4.283504e-04 1.350088e-02 -3.429724e-02 3.000996e-04 1.088758e-03 3.431583e-02 | |
1680 | - Transition dipole moment: 28 -> 19 -8.109419e-03 -1.111349e-02 -4.198692e-03 1.438406e-02 -2.061209e-02 -2.824767e-02 -1.067201e-02 3.656065e-02 | |
1681 | - Transition dipole moment: 28 -> 20 -2.068264e-02 -4.342763e-03 -1.713389e-04 2.113435e-02 -5.257004e-02 -1.103821e-02 -4.355002e-04 5.371816e-02 | |
1682 | - Transition dipole moment: 28 -> 21 -1.161992e-02 -1.104962e-03 -2.691855e-04 1.167544e-02 -2.953489e-02 -2.808534e-03 -6.842015e-04 2.967601e-02 | |
1683 | - Transition dipole moment: 28 -> 22 -7.516927e-03 -2.098736e-03 5.014111e-04 7.820505e-03 -1.910613e-02 -5.334456e-03 1.274460e-03 1.987774e-02 | |
1684 | - Transition dipole moment: 28 -> 23 4.951984e-04 -2.137772e-03 4.105806e-04 2.232458e-03 1.258669e-03 -5.433675e-03 1.043592e-03 5.674342e-03 | |
1685 | - Transition dipole moment: 28 -> 24 4.366909e-02 3.246202e-03 -6.063991e-04 4.379378e-02 1.109958e-01 8.251025e-03 -1.541313e-03 1.113127e-01 | |
1686 | - Transition dipole moment: 28 -> 25 -1.878429e-01 -6.395864e-02 -4.623285e-03 1.984868e-01 -4.774491e-01 -1.625667e-01 -1.175122e-02 5.045034e-01 | |
1687 | - Transition dipole moment: 28 -> 26 -2.883979e-02 5.461355e-03 1.270666e-02 3.198467e-02 -7.330345e-02 1.388138e-02 3.229710e-02 8.129694e-02 | |
1688 | - Transition dipole moment: 28 -> 27 -6.667930e-02 -1.601540e-02 7.519967e-04 6.857978e-02 -1.694819e-01 -4.070708e-02 1.911385e-03 1.743125e-01 | |
1689 | 1283 | Transition dipole moment: 28 -> 29 -5.810851e-02 1.610418e-02 8.590147e-04 6.030490e-02 -1.476971e-01 4.093274e-02 2.183398e-03 1.532798e-01 |
1690 | 1284 | Transition dipole moment: 28 -> 30 3.322879e-01 3.098003e-03 9.955785e-05 3.323024e-01 8.445919e-01 7.874339e-03 2.530509e-04 8.446286e-01 |
1691 | 1285 | Transition dipole moment: 28 -> 31 -1.705577e-01 -2.092807e-02 -7.128428e-06 1.718369e-01 -4.335146e-01 -5.319386e-02 -1.811866e-05 4.367660e-01 |
@@ -1707,35 +1301,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1707 | 1301 | Transition dipole moment: 28 -> 47 -4.675584e-03 6.300288e-04 6.161382e-05 4.718243e-03 -1.188415e-02 1.601374e-03 1.566067e-04 1.199258e-02 |
1708 | 1302 | Transition dipole moment: 28 -> 48 3.791177e-03 -4.414549e-04 2.317176e-05 3.816863e-03 9.636214e-03 -1.122067e-03 5.889675e-05 9.701501e-03 |
1709 | 1303 | Transition dipole moment: 28 -> 49 -5.936275e-03 -4.377847e-03 -2.522435e-04 7.380280e-03 -1.508851e-02 -1.112738e-02 -6.411391e-04 1.875880e-02 |
1710 | - Transition dipole moment: 29 -> 0 2.690119e-02 -9.969083e-02 6.733133e-01 6.811848e-01 6.837603e-02 -2.533889e-01 1.711392e+00 1.731399e+00 | |
1711 | - Transition dipole moment: 29 -> 1 1.787824e-02 -1.374615e-03 3.650689e-04 1.793472e-02 4.544196e-02 -3.493925e-03 9.279128e-04 4.558553e-02 | |
1712 | - Transition dipole moment: 29 -> 2 -7.511005e-03 -5.064770e-04 -5.992520e-05 7.528300e-03 -1.909107e-02 -1.287336e-03 -1.523147e-04 1.913503e-02 | |
1713 | - Transition dipole moment: 29 -> 3 -5.916750e-03 -1.952097e-03 -9.444569e-05 6.231174e-03 -1.503888e-02 -4.961738e-03 -2.400571e-04 1.583807e-02 | |
1714 | - Transition dipole moment: 29 -> 4 2.355427e-03 5.228677e-04 1.829838e-04 2.419693e-03 5.986901e-03 1.328997e-03 4.650985e-04 6.150246e-03 | |
1715 | - Transition dipole moment: 29 -> 5 8.057759e-04 7.967740e-04 -1.059599e-05 1.133241e-03 2.048079e-03 2.025198e-03 -2.693234e-05 2.880413e-03 | |
1716 | - Transition dipole moment: 29 -> 6 8.703648e-03 -5.486863e-04 -8.480908e-05 8.721338e-03 2.212247e-02 -1.394622e-03 -2.155632e-04 2.216743e-02 | |
1717 | - Transition dipole moment: 29 -> 7 -1.164668e-02 -1.696042e-03 -9.193247e-04 1.180538e-02 -2.960292e-02 -4.310910e-03 -2.336691e-03 3.000629e-02 | |
1718 | - Transition dipole moment: 29 -> 8 -5.993193e-02 6.691717e-03 2.313640e-03 6.034872e-02 -1.523318e-01 1.700865e-02 5.880686e-03 1.533912e-01 | |
1719 | - Transition dipole moment: 29 -> 9 -2.626752e-03 2.893325e-03 1.003630e-03 4.034653e-03 -6.676538e-03 7.354100e-03 2.550972e-03 1.025507e-02 | |
1720 | - Transition dipole moment: 29 -> 10 5.611716e-03 4.247356e-03 5.168375e-04 7.056806e-03 1.426356e-02 1.079570e-02 1.313670e-03 1.793662e-02 | |
1721 | - Transition dipole moment: 29 -> 11 1.674901e-02 -2.204777e-04 2.163429e-04 1.675186e-02 4.257174e-02 -5.603985e-04 5.498888e-04 4.257898e-02 | |
1722 | - Transition dipole moment: 29 -> 12 6.603245e-02 -5.589196e-03 1.288416e-03 6.628110e-02 1.678378e-01 -1.420632e-02 3.274828e-03 1.684698e-01 | |
1723 | - Transition dipole moment: 29 -> 13 9.854721e-03 2.662376e-03 6.860628e-04 1.023105e-02 2.504821e-02 6.767085e-03 1.743798e-03 2.600475e-02 | |
1724 | - Transition dipole moment: 29 -> 14 5.852670e-03 1.312474e-03 4.330693e-04 6.013641e-03 1.487601e-02 3.335977e-03 1.100753e-03 1.528515e-02 | |
1725 | - Transition dipole moment: 29 -> 15 -2.159324e-03 -2.592169e-03 8.135415e-05 3.374706e-03 -5.488454e-03 -6.588638e-03 2.067817e-04 8.577648e-03 | |
1726 | - Transition dipole moment: 29 -> 16 -2.411269e-03 7.883093e-04 3.010325e-04 2.554657e-03 -6.128836e-03 2.003683e-03 7.651483e-04 6.493291e-03 | |
1727 | - Transition dipole moment: 29 -> 17 -5.354783e-03 6.889461e-04 4.714735e-04 5.419468e-03 -1.361050e-02 1.751127e-03 1.198366e-03 1.377492e-02 | |
1728 | - Transition dipole moment: 29 -> 18 -1.431144e-02 1.469831e-03 6.854322e-04 1.440304e-02 -3.637607e-02 3.735938e-03 1.742195e-03 3.660889e-02 | |
1729 | - Transition dipole moment: 29 -> 19 -2.494271e-03 2.793425e-03 1.015583e-03 3.880209e-03 -6.339805e-03 7.100180e-03 2.581355e-03 9.862509e-03 | |
1730 | - Transition dipole moment: 29 -> 20 1.180885e-02 2.401272e-03 -1.598469e-04 1.205158e-02 3.001511e-02 6.103425e-03 -4.062905e-04 3.063207e-02 | |
1731 | - Transition dipole moment: 29 -> 21 -1.265486e-02 -6.193379e-04 2.558358e-04 1.267259e-02 -3.216545e-02 -1.574200e-03 6.502699e-04 3.221051e-02 | |
1732 | - Transition dipole moment: 29 -> 22 -5.681062e-05 3.433084e-04 -2.740465e-04 4.429329e-04 -1.443982e-04 8.726030e-04 -6.965569e-04 1.125823e-03 | |
1733 | - Transition dipole moment: 29 -> 23 1.122957e-02 -4.209430e-03 1.099954e-04 1.199311e-02 2.854272e-02 -1.069931e-02 2.795805e-04 3.048344e-02 | |
1734 | - Transition dipole moment: 29 -> 24 -2.212842e-02 -2.479850e-03 -1.090667e-04 2.226721e-02 -5.624485e-02 -6.303151e-03 -2.772201e-04 5.659761e-02 | |
1735 | - Transition dipole moment: 29 -> 25 8.074533e-02 2.495557e-02 -2.257847e-04 8.451414e-02 2.052342e-01 6.343075e-02 -5.738876e-04 2.148136e-01 | |
1736 | - Transition dipole moment: 29 -> 26 -6.750106e-02 3.458431e-02 2.795308e-02 8.083219e-02 -1.715706e-01 8.790457e-02 7.104967e-02 2.054550e-01 | |
1737 | - Transition dipole moment: 29 -> 27 -2.445485e-01 -3.969719e-02 -1.056476e-03 2.477518e-01 -6.215805e-01 -1.009002e-01 -2.685294e-03 6.297224e-01 | |
1738 | - Transition dipole moment: 29 -> 28 -5.810851e-02 1.610418e-02 8.590147e-04 6.030490e-02 -1.476971e-01 4.093274e-02 2.183398e-03 1.532798e-01 | |
1739 | 1304 | Transition dipole moment: 29 -> 30 -1.820832e-01 4.319470e-06 1.038866e-03 1.820861e-01 -4.628094e-01 1.097900e-05 2.640534e-03 4.628169e-01 |
1740 | 1305 | Transition dipole moment: 29 -> 31 -2.114211e-01 -3.662706e-02 6.600257e-03 2.146718e-01 -5.373789e-01 -9.309673e-02 1.677618e-02 5.456413e-01 |
1741 | 1306 | Transition dipole moment: 29 -> 32 6.019224e-02 -4.738198e-04 1.802204e-03 6.022107e-02 1.529934e-01 -1.204330e-03 4.580747e-03 1.530667e-01 |
@@ -1756,36 +1321,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1756 | 1321 | Transition dipole moment: 29 -> 47 1.612986e-03 -7.663498e-05 4.106889e-05 1.615327e-03 4.099802e-03 -1.947867e-04 1.043867e-04 4.105753e-03 |
1757 | 1322 | Transition dipole moment: 29 -> 48 -1.964645e-03 -1.943787e-04 -2.186617e-05 1.974359e-03 -4.993632e-03 -4.940615e-04 -5.557827e-05 5.018321e-03 |
1758 | 1323 | Transition dipole moment: 29 -> 49 2.510277e-03 1.644654e-03 -7.198308e-05 3.001926e-03 6.380490e-03 4.180295e-03 -1.829628e-04 7.630137e-03 |
1759 | - Transition dipole moment: 30 -> 0 1.644092e-01 -7.693361e-01 7.789399e-02 7.905541e-01 4.178867e-01 -1.955458e+00 1.979868e-01 2.009389e+00 | |
1760 | - Transition dipole moment: 30 -> 1 -6.468238e-04 -1.474476e-04 4.266507e-05 6.647873e-04 -1.644063e-03 -3.747744e-04 1.084438e-04 1.689721e-03 | |
1761 | - Transition dipole moment: 30 -> 2 -9.994616e-03 1.641646e-03 -8.331383e-05 1.012888e-02 -2.540378e-02 4.172648e-03 -2.117627e-04 2.574506e-02 | |
1762 | - Transition dipole moment: 30 -> 3 1.164146e-03 -4.721060e-04 7.909842e-05 1.258720e-03 2.958964e-03 -1.199974e-03 2.010482e-04 3.199348e-03 | |
1763 | - Transition dipole moment: 30 -> 4 1.405407e-02 1.107207e-03 -1.186876e-05 1.409762e-02 3.572188e-02 2.814240e-03 -3.016740e-05 3.583258e-02 | |
1764 | - Transition dipole moment: 30 -> 5 -2.506071e-03 -6.280079e-04 2.156722e-04 2.592547e-03 -6.369798e-03 -1.596237e-03 5.481843e-04 6.589599e-03 | |
1765 | - Transition dipole moment: 30 -> 6 9.259426e-04 2.477993e-03 8.146165e-06 2.645351e-03 2.353512e-03 6.298431e-03 2.070549e-05 6.723814e-03 | |
1766 | - Transition dipole moment: 30 -> 7 1.511960e-03 -9.272429e-04 -2.268013e-04 1.788083e-03 3.843020e-03 -2.356817e-03 -5.764715e-04 4.544855e-03 | |
1767 | - Transition dipole moment: 30 -> 8 -6.368556e-03 1.788174e-03 -1.266188e-04 6.616049e-03 -1.618726e-02 4.545086e-03 -3.218330e-04 1.681632e-02 | |
1768 | - Transition dipole moment: 30 -> 9 3.319018e-02 -2.878539e-03 -1.897766e-04 3.331531e-02 8.436104e-02 -7.316519e-03 -4.823640e-04 8.467910e-02 | |
1769 | - Transition dipole moment: 30 -> 10 -9.701157e-03 2.420481e-03 -3.441269e-04 1.000448e-02 -2.465789e-02 6.152251e-03 -8.746836e-04 2.542886e-02 | |
1770 | - Transition dipole moment: 30 -> 11 5.649384e-02 -5.714557e-03 1.821453e-03 5.681134e-02 1.435931e-01 -1.452496e-02 4.629672e-03 1.444001e-01 | |
1771 | - Transition dipole moment: 30 -> 12 -8.172370e-04 1.506639e-04 7.599838e-05 8.344769e-04 -2.077210e-03 3.829494e-04 1.931687e-04 2.121029e-03 | |
1772 | - Transition dipole moment: 30 -> 13 2.413441e-02 -9.506568e-03 2.437682e-03 2.605353e-02 6.134355e-02 -2.416329e-02 6.195971e-03 6.622149e-02 | |
1773 | - Transition dipole moment: 30 -> 14 -7.167718e-03 4.808809e-03 -1.267373e-03 8.723936e-03 -1.821852e-02 1.222278e-02 -3.221343e-03 2.217404e-02 | |
1774 | - Transition dipole moment: 30 -> 15 -3.843242e-03 -1.156521e-03 1.152657e-04 4.015139e-03 -9.768550e-03 -2.939584e-03 2.929762e-04 1.020547e-02 | |
1775 | - Transition dipole moment: 30 -> 16 2.048185e-03 5.811383e-03 -7.947609e-04 6.212799e-03 5.205969e-03 1.477106e-02 -2.020081e-03 1.579136e-02 | |
1776 | - Transition dipole moment: 30 -> 17 1.059312e-02 4.497387e-03 -1.978198e-04 1.150998e-02 2.692502e-02 1.143122e-02 -5.028079e-04 2.925547e-02 | |
1777 | - Transition dipole moment: 30 -> 18 -3.447522e-03 -5.607003e-04 2.763440e-04 3.503735e-03 -8.762728e-03 -1.425158e-03 7.023966e-04 8.905607e-03 | |
1778 | - Transition dipole moment: 30 -> 19 3.188817e-02 1.371490e-02 -1.706669e-03 3.475438e-02 8.105166e-02 3.485981e-02 -4.337920e-03 8.833684e-02 | |
1779 | - Transition dipole moment: 30 -> 20 -1.261969e-02 2.113808e-04 5.668054e-06 1.262146e-02 -3.207606e-02 5.372766e-04 1.440676e-05 3.208056e-02 | |
1780 | - Transition dipole moment: 30 -> 21 -6.406685e-04 -1.263415e-04 9.440435e-05 6.597957e-04 -1.628417e-03 -3.211281e-04 2.399520e-04 1.677034e-03 | |
1781 | - Transition dipole moment: 30 -> 22 1.791939e-02 1.746578e-03 3.800327e-04 1.800832e-02 4.554657e-02 4.439361e-03 9.659470e-04 4.577260e-02 | |
1782 | - Transition dipole moment: 30 -> 23 -4.598215e-03 -1.379684e-03 -4.427431e-05 4.800944e-03 -1.168750e-02 -3.506807e-03 -1.125341e-04 1.220279e-02 | |
1783 | - Transition dipole moment: 30 -> 24 3.939497e-03 1.341519e-03 2.111804e-03 4.666800e-03 1.001320e-02 3.409801e-03 5.367672e-03 1.186183e-02 | |
1784 | - Transition dipole moment: 30 -> 25 -7.474142e-02 6.604565e-03 6.916382e-03 7.535076e-02 -1.899738e-01 1.678713e-02 1.757969e-02 1.915226e-01 | |
1785 | - Transition dipole moment: 30 -> 26 1.619450e-02 1.081043e-02 1.000266e-03 1.949687e-02 4.116233e-02 2.747738e-02 2.542422e-03 4.955611e-02 | |
1786 | - Transition dipole moment: 30 -> 27 -3.352074e-02 3.484149e-03 -2.531901e-03 3.379630e-02 -8.520125e-02 8.855826e-03 -6.435451e-03 8.590165e-02 | |
1787 | - Transition dipole moment: 30 -> 28 3.322879e-01 3.098003e-03 9.955785e-05 3.323024e-01 8.445919e-01 7.874339e-03 2.530509e-04 8.446286e-01 | |
1788 | - Transition dipole moment: 30 -> 29 -1.820832e-01 4.319470e-06 1.038866e-03 1.820861e-01 -4.628094e-01 1.097900e-05 2.640534e-03 4.628169e-01 | |
1789 | 1324 | Transition dipole moment: 30 -> 31 1.028341e-02 -7.340664e-03 2.267188e-03 1.283643e-02 2.613782e-02 -1.865811e-02 5.762617e-03 3.262696e-02 |
1790 | 1325 | Transition dipole moment: 30 -> 32 2.476423e-02 5.482579e-02 -4.400136e-03 6.031994e-02 6.294440e-02 1.393533e-01 -1.118403e-02 1.533180e-01 |
1791 | 1326 | Transition dipole moment: 30 -> 33 -6.693574e-03 -1.187731e-02 8.603345e-04 1.366070e-02 -1.701337e-02 -3.018913e-02 2.186753e-03 3.472204e-02 |
@@ -1805,37 +1340,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1805 | 1340 | Transition dipole moment: 30 -> 47 -5.956389e-04 -8.158978e-04 5.632374e-05 1.011755e-03 -1.513963e-03 -2.073806e-03 1.431607e-04 2.571624e-03 |
1806 | 1341 | Transition dipole moment: 30 -> 48 -8.041602e-03 2.263780e-03 -9.601778e-05 8.354716e-03 -2.043972e-02 5.753955e-03 -2.440529e-04 2.123557e-02 |
1807 | 1342 | Transition dipole moment: 30 -> 49 -1.170896e-02 1.145696e-03 3.861393e-04 1.177122e-02 -2.976122e-02 2.912070e-03 9.814685e-04 2.991946e-02 |
1808 | - Transition dipole moment: 31 -> 0 -9.061687e-03 -4.478763e-02 -2.131674e-01 2.180101e-01 -2.303251e-02 -1.138388e-01 -5.418177e-01 5.541265e-01 | |
1809 | - Transition dipole moment: 31 -> 1 7.004002e-03 1.014614e-03 -5.031041e-05 7.077289e-03 1.780240e-02 2.578892e-03 -1.278763e-04 1.798868e-02 | |
1810 | - Transition dipole moment: 31 -> 2 1.821091e-03 -1.124534e-04 -1.831289e-05 1.824652e-03 4.628753e-03 -2.858281e-04 -4.654673e-05 4.637804e-03 | |
1811 | - Transition dipole moment: 31 -> 3 4.749240e-03 -4.247743e-04 -6.077105e-04 4.806768e-03 1.207137e-02 -1.079669e-03 -1.544646e-03 1.221759e-02 | |
1812 | - Transition dipole moment: 31 -> 4 4.476894e-04 -1.204563e-04 3.227461e-05 4.647335e-04 1.137913e-03 -3.061695e-04 8.203390e-05 1.181235e-03 | |
1813 | - Transition dipole moment: 31 -> 5 -7.593373e-04 -5.337631e-05 -7.893684e-05 7.652928e-04 -1.930043e-03 -1.356691e-04 -2.006375e-04 1.945181e-03 | |
1814 | - Transition dipole moment: 31 -> 6 -2.416987e-03 4.211762e-05 -4.225946e-05 2.417723e-03 -6.143370e-03 1.070523e-04 -1.074128e-04 6.145241e-03 | |
1815 | - Transition dipole moment: 31 -> 7 -3.036380e-02 1.542669e-02 -2.361194e-03 3.413969e-02 -7.717711e-02 3.921075e-02 -6.001557e-03 8.677447e-02 | |
1816 | - Transition dipole moment: 31 -> 8 6.877282e-03 1.031328e-02 -1.742350e-03 1.251785e-02 1.748031e-02 2.621375e-02 -4.428612e-03 3.181720e-02 | |
1817 | - Transition dipole moment: 31 -> 9 8.600491e-04 -1.421824e-04 -4.192320e-05 8.727301e-04 2.186027e-03 -3.613917e-04 -1.065582e-04 2.218259e-03 | |
1818 | - Transition dipole moment: 31 -> 10 -2.824959e-02 6.557648e-03 1.295156e-03 2.902963e-02 -7.180331e-02 1.666788e-02 3.291959e-03 7.378598e-02 | |
1819 | - Transition dipole moment: 31 -> 11 -8.753698e-03 2.103000e-03 2.451988e-05 9.002802e-03 -2.224969e-02 5.345293e-03 6.232334e-05 2.288284e-02 | |
1820 | - Transition dipole moment: 31 -> 12 -7.672247e-03 -3.802288e-05 -5.795831e-04 7.694202e-03 -1.950091e-02 -9.664454e-05 -1.473154e-03 1.955671e-02 | |
1821 | - Transition dipole moment: 31 -> 13 7.561680e-04 -3.181373e-04 -3.312118e-04 8.847048e-04 1.921988e-03 -8.086245e-04 -8.418566e-04 2.248696e-03 | |
1822 | - Transition dipole moment: 31 -> 14 1.197927e-03 1.554070e-03 5.495778e-04 2.037694e-03 3.044826e-03 3.950052e-03 1.396888e-03 5.179303e-03 | |
1823 | - Transition dipole moment: 31 -> 15 1.411908e-02 3.774289e-04 -3.570929e-04 1.412864e-02 3.588714e-02 9.593287e-04 -9.076398e-04 3.591143e-02 | |
1824 | - Transition dipole moment: 31 -> 16 -1.628848e-03 -1.206850e-03 -2.604538e-04 2.043886e-03 -4.140118e-03 -3.067508e-03 -6.620077e-04 5.195040e-03 | |
1825 | - Transition dipole moment: 31 -> 17 3.747486e-03 -9.580242e-04 7.461102e-05 3.868724e-03 9.525161e-03 -2.435055e-03 1.896423e-04 9.833318e-03 | |
1826 | - Transition dipole moment: 31 -> 18 -1.713260e-02 -2.038699e-04 -2.131571e-04 1.713514e-02 -4.354673e-02 -5.181856e-04 -5.417915e-04 4.355318e-02 | |
1827 | - Transition dipole moment: 31 -> 19 -7.257321e-03 -3.252306e-03 -3.336948e-04 7.959746e-03 -1.844627e-02 -8.266539e-03 -8.481677e-04 2.023166e-02 | |
1828 | - Transition dipole moment: 31 -> 20 -6.513807e-04 -1.016101e-03 7.788785e-05 1.209473e-03 -1.655645e-03 -2.582671e-03 1.979712e-04 3.074173e-03 | |
1829 | - Transition dipole moment: 31 -> 21 1.584787e-02 1.623196e-03 1.438283e-04 1.593142e-02 4.028126e-02 4.125754e-03 3.655750e-04 4.049365e-02 | |
1830 | - Transition dipole moment: 31 -> 22 2.799477e-03 5.612276e-05 1.096729e-04 2.802187e-03 7.115563e-03 1.426498e-04 2.787608e-04 7.122450e-03 | |
1831 | - Transition dipole moment: 31 -> 23 3.669883e-02 5.131575e-03 -3.370188e-05 3.705588e-02 9.327913e-02 1.304316e-02 -8.566165e-05 9.418667e-02 | |
1832 | - Transition dipole moment: 31 -> 24 7.609494e-03 5.032598e-04 5.296347e-05 7.626302e-03 1.934141e-02 1.279159e-03 1.346197e-04 1.938413e-02 | |
1833 | - Transition dipole moment: 31 -> 25 -1.792272e-02 -1.066612e-03 -2.416415e-03 1.811631e-02 -4.555502e-02 -2.711058e-03 -6.141916e-03 4.604707e-02 | |
1834 | - Transition dipole moment: 31 -> 26 1.851195e-01 5.865058e-02 -8.689647e-04 1.941903e-01 4.705269e-01 1.490749e-01 -2.208688e-03 4.935826e-01 | |
1835 | - Transition dipole moment: 31 -> 27 -1.667423e-02 7.878002e-02 -3.238927e-02 8.679508e-02 -4.238167e-02 2.002389e-01 -8.232534e-02 2.206111e-01 | |
1836 | - Transition dipole moment: 31 -> 28 -1.705577e-01 -2.092807e-02 -7.128428e-06 1.718369e-01 -4.335146e-01 -5.319386e-02 -1.811866e-05 4.367660e-01 | |
1837 | - Transition dipole moment: 31 -> 29 -2.114211e-01 -3.662706e-02 6.600257e-03 2.146718e-01 -5.373789e-01 -9.309673e-02 1.677618e-02 5.456413e-01 | |
1838 | - Transition dipole moment: 31 -> 30 1.028341e-02 -7.340664e-03 2.267188e-03 1.283643e-02 2.613782e-02 -1.865811e-02 5.762617e-03 3.262696e-02 | |
1839 | 1343 | Transition dipole moment: 31 -> 32 -2.400189e-02 -6.850229e-03 -1.009404e-03 2.498070e-02 -6.100673e-02 -1.741155e-02 -2.565650e-03 6.349462e-02 |
1840 | 1344 | Transition dipole moment: 31 -> 33 1.735949e-02 3.582092e-03 -1.050819e-03 1.775634e-02 4.412343e-02 9.104770e-03 -2.670917e-03 4.513211e-02 |
1841 | 1345 | Transition dipole moment: 31 -> 34 9.990161e-03 2.094296e-03 4.664569e-04 1.021797e-02 2.539246e-02 5.323170e-03 1.185615e-03 2.597150e-02 |
@@ -1854,38 +1358,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1854 | 1358 | Transition dipole moment: 31 -> 47 -1.717697e-04 -6.712635e-05 -2.356653e-05 1.859198e-04 -4.365952e-04 -1.706182e-04 -5.990016e-05 4.725611e-04 |
1855 | 1359 | Transition dipole moment: 31 -> 48 -2.281008e-04 1.816482e-04 -5.984139e-05 2.976693e-04 -5.797746e-04 4.617037e-04 -1.521017e-04 7.566001e-04 |
1856 | 1360 | Transition dipole moment: 31 -> 49 -9.811710e-04 -3.888143e-05 -1.819105e-04 9.986490e-04 -2.493888e-03 -9.882676e-05 -4.623704e-04 2.538313e-03 |
1857 | - Transition dipole moment: 32 -> 0 7.481932e-02 -1.862771e-02 -1.155573e-02 7.796446e-02 1.901718e-01 -4.734691e-02 -2.937174e-02 1.981659e-01 | |
1858 | - Transition dipole moment: 32 -> 1 1.398135e-03 3.053313e-04 2.530716e-04 1.453291e-03 3.553705e-03 7.760750e-04 6.432439e-04 3.693897e-03 | |
1859 | - Transition dipole moment: 32 -> 2 8.770782e-03 3.671329e-03 3.305653e-05 9.508227e-03 2.229311e-02 9.331590e-03 8.402135e-05 2.416751e-02 | |
1860 | - Transition dipole moment: 32 -> 3 -5.283899e-04 -4.602304e-04 -3.128034e-05 7.014174e-04 -1.343033e-03 -1.169789e-03 -7.950671e-05 1.782826e-03 | |
1861 | - Transition dipole moment: 32 -> 4 -5.615459e-03 -2.785970e-04 -5.578529e-04 5.649973e-03 -1.427308e-02 -7.081230e-04 -1.417921e-03 1.436080e-02 | |
1862 | - Transition dipole moment: 32 -> 5 -4.951212e-03 -9.231411e-04 -8.066460e-05 5.037182e-03 -1.258473e-02 -2.346391e-03 -2.050290e-04 1.280324e-02 | |
1863 | - Transition dipole moment: 32 -> 6 -6.984374e-03 7.806712e-04 1.219727e-03 7.132928e-03 -1.775251e-02 1.984269e-03 3.100238e-03 1.813010e-02 | |
1864 | - Transition dipole moment: 32 -> 7 -6.245591e-04 2.784220e-04 -2.152841e-04 7.168962e-04 -1.587471e-03 7.076782e-04 -5.471977e-04 1.822169e-03 | |
1865 | - Transition dipole moment: 32 -> 8 4.918039e-03 1.841974e-04 -1.649993e-04 4.924252e-03 1.250041e-02 4.681833e-04 -4.193864e-04 1.251620e-02 | |
1866 | - Transition dipole moment: 32 -> 9 -1.953904e-02 -4.155214e-03 -2.907163e-03 2.018642e-02 -4.966330e-02 -1.056150e-02 -7.389273e-03 5.130878e-02 | |
1867 | - Transition dipole moment: 32 -> 10 1.083226e-02 3.850741e-03 1.947242e-04 1.149800e-02 2.753287e-02 9.787610e-03 4.949398e-04 2.922501e-02 | |
1868 | - Transition dipole moment: 32 -> 11 -3.625018e-02 -1.443216e-02 6.147519e-04 3.902231e-02 -9.213878e-02 -3.668291e-02 1.562544e-03 9.918483e-02 | |
1869 | - Transition dipole moment: 32 -> 12 6.254940e-03 1.381470e-03 9.108844e-04 6.470120e-03 1.589848e-02 3.511348e-03 2.315238e-03 1.644541e-02 | |
1870 | - Transition dipole moment: 32 -> 13 3.268296e-02 7.419634e-04 5.039988e-05 3.269141e-02 8.307180e-02 1.885883e-03 1.281037e-04 8.309331e-02 | |
1871 | - Transition dipole moment: 32 -> 14 -1.388202e-02 -7.178158e-04 -1.063577e-04 1.390097e-02 -3.528457e-02 -1.824506e-03 -2.703342e-04 3.533275e-02 | |
1872 | - Transition dipole moment: 32 -> 15 -5.738137e-04 4.333520e-04 -2.966073e-05 7.196776e-04 -1.458489e-03 1.101471e-03 -7.539006e-05 1.829238e-03 | |
1873 | - Transition dipole moment: 32 -> 16 5.340431e-03 -1.149200e-03 3.742178e-05 5.462808e-03 1.357403e-02 -2.920975e-03 9.511670e-05 1.388507e-02 | |
1874 | - Transition dipole moment: 32 -> 17 1.680082e-04 -3.779310e-04 -3.811400e-05 4.153448e-04 4.270342e-04 -9.606051e-04 -9.687614e-05 1.055701e-03 | |
1875 | - Transition dipole moment: 32 -> 18 -4.006058e-03 -1.804575e-04 -1.177013e-04 4.011848e-03 -1.018239e-02 -4.586773e-04 -2.991670e-04 1.019710e-02 | |
1876 | - Transition dipole moment: 32 -> 19 1.199686e-02 -3.493484e-03 -3.838975e-04 1.250106e-02 3.049299e-02 -8.879552e-03 -9.757702e-04 3.177453e-02 | |
1877 | - Transition dipole moment: 32 -> 20 -1.298242e-02 -5.623761e-04 -6.769946e-06 1.299459e-02 -3.299802e-02 -1.429418e-03 -1.720749e-05 3.302897e-02 | |
1878 | - Transition dipole moment: 32 -> 21 1.062366e-03 -4.125026e-04 4.538146e-06 1.139649e-03 2.700265e-03 -1.048477e-03 1.153482e-05 2.896699e-03 | |
1879 | - Transition dipole moment: 32 -> 22 -1.646231e-03 3.392887e-04 -4.532925e-05 1.681442e-03 -4.184302e-03 8.623859e-04 -1.152155e-04 4.273800e-03 | |
1880 | - Transition dipole moment: 32 -> 23 -8.802507e-04 -4.847974e-04 3.321374e-04 1.058388e-03 -2.237375e-03 -1.232232e-03 8.442093e-04 2.690154e-03 | |
1881 | - Transition dipole moment: 32 -> 24 8.982449e-03 5.720028e-03 -1.163327e-04 1.064972e-02 2.283111e-02 1.453886e-02 -2.956883e-04 2.706891e-02 | |
1882 | - Transition dipole moment: 32 -> 25 -2.417048e-01 -2.508499e-02 -1.263868e-03 2.430063e-01 -6.143524e-01 -6.375969e-02 -3.212431e-03 6.176605e-01 | |
1883 | - Transition dipole moment: 32 -> 26 2.123895e-02 -4.359614e-03 -2.268831e-04 2.168296e-02 5.398404e-02 -1.108104e-02 -5.766795e-04 5.511260e-02 | |
1884 | - Transition dipole moment: 32 -> 27 1.625132e-02 3.924138e-03 -3.845502e-04 1.672281e-02 4.130675e-02 9.974167e-03 -9.774292e-04 4.250514e-02 | |
1885 | - Transition dipole moment: 32 -> 28 -1.300340e-01 -1.862694e-02 -1.064525e-02 1.317920e-01 -3.305136e-01 -4.734497e-02 -2.705753e-02 3.349820e-01 | |
1886 | - Transition dipole moment: 32 -> 29 6.019224e-02 -4.738198e-04 1.802204e-03 6.022107e-02 1.529934e-01 -1.204330e-03 4.580747e-03 1.530667e-01 | |
1887 | - Transition dipole moment: 32 -> 30 2.476423e-02 5.482579e-02 -4.400136e-03 6.031994e-02 6.294440e-02 1.393533e-01 -1.118403e-02 1.533180e-01 | |
1888 | - Transition dipole moment: 32 -> 31 -2.400189e-02 -6.850229e-03 -1.009404e-03 2.498070e-02 -6.100673e-02 -1.741155e-02 -2.565650e-03 6.349462e-02 | |
1889 | 1361 | Transition dipole moment: 32 -> 33 -1.461461e-02 -2.310614e-03 1.699427e-03 1.489342e-02 -3.714665e-02 -5.872996e-03 4.319512e-03 3.785530e-02 |
1890 | 1362 | Transition dipole moment: 32 -> 34 -1.670104e-02 1.403239e-02 -4.637961e-03 2.230120e-02 -4.244981e-02 3.566680e-02 -1.178852e-02 5.668400e-02 |
1891 | 1363 | Transition dipole moment: 32 -> 35 2.203323e-01 1.148027e-02 9.943874e-04 2.206335e-01 5.600290e-01 2.917995e-02 2.527481e-03 5.607944e-01 |
@@ -1903,39 +1375,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1903 | 1375 | Transition dipole moment: 32 -> 47 1.785309e-03 -3.450846e-04 8.464845e-05 1.820323e-03 4.537804e-03 -8.771177e-04 2.151549e-04 4.626801e-03 |
1904 | 1376 | Transition dipole moment: 32 -> 48 8.261222e-04 8.117035e-04 1.535794e-05 1.158264e-03 2.099794e-03 2.063145e-03 3.903601e-05 2.944015e-03 |
1905 | 1377 | Transition dipole moment: 32 -> 49 -1.889733e-02 -1.328463e-03 -8.153217e-05 1.894414e-02 -4.803223e-02 -3.376617e-03 -2.072341e-04 4.815122e-02 |
1906 | - Transition dipole moment: 33 -> 0 -7.056474e-03 3.622250e-03 2.353871e-03 8.273767e-03 -1.793577e-02 9.206844e-03 5.982944e-03 2.102982e-02 | |
1907 | - Transition dipole moment: 33 -> 1 1.788887e-03 2.542716e-05 -3.066642e-05 1.789331e-03 4.546899e-03 6.462940e-05 -7.794629e-05 4.548026e-03 | |
1908 | - Transition dipole moment: 33 -> 2 -1.524745e-03 -7.108212e-04 -1.207246e-05 1.682338e-03 -3.875517e-03 -1.806728e-03 -3.068514e-05 4.276077e-03 | |
1909 | - Transition dipole moment: 33 -> 3 8.566790e-03 1.796291e-03 -3.087991e-05 8.753143e-03 2.177461e-02 4.565718e-03 -7.848891e-05 2.224828e-02 | |
1910 | - Transition dipole moment: 33 -> 4 1.022945e-03 2.291899e-05 1.718152e-04 1.037527e-03 2.600068e-03 5.825427e-05 4.367107e-04 2.637131e-03 | |
1911 | - Transition dipole moment: 33 -> 5 6.958576e-04 1.622405e-04 8.347620e-07 7.145211e-04 1.768694e-03 4.123742e-04 2.121754e-06 1.816132e-03 | |
1912 | - Transition dipole moment: 33 -> 6 1.381847e-03 -2.540702e-04 -2.092382e-04 1.420504e-03 3.512304e-03 -6.457822e-04 -5.318306e-04 3.610562e-03 | |
1913 | - Transition dipole moment: 33 -> 7 3.406194e-04 -1.319208e-03 -9.324060e-04 1.650973e-03 8.657685e-04 -3.353094e-03 -2.369940e-03 4.196357e-03 | |
1914 | - Transition dipole moment: 33 -> 8 1.939910e-03 1.822723e-03 -3.231143e-04 2.681413e-03 4.930761e-03 4.632901e-03 -8.212749e-04 6.815473e-03 | |
1915 | - Transition dipole moment: 33 -> 9 3.126961e-03 9.629555e-04 5.039999e-04 3.310466e-03 7.947944e-03 2.447589e-03 1.281040e-03 8.414367e-03 | |
1916 | - Transition dipole moment: 33 -> 10 1.276456e-03 -2.326371e-03 -3.660182e-04 2.678677e-03 3.244427e-03 -5.913047e-03 -9.303257e-04 6.808519e-03 | |
1917 | - Transition dipole moment: 33 -> 11 6.617383e-03 2.291747e-03 -1.464454e-04 7.004520e-03 1.681971e-02 5.825040e-03 -3.722272e-04 1.780372e-02 | |
1918 | - Transition dipole moment: 33 -> 12 5.596126e-03 -2.472913e-04 -1.054231e-04 5.602579e-03 1.422394e-02 -6.285519e-04 -2.679589e-04 1.424034e-02 | |
1919 | - Transition dipole moment: 33 -> 13 -2.065641e-03 1.022429e-03 4.357509e-04 2.345658e-03 -5.250336e-03 2.598755e-03 1.107569e-03 5.962069e-03 | |
1920 | - Transition dipole moment: 33 -> 14 1.020774e-02 1.502186e-03 8.293929e-04 1.035096e-02 2.594549e-02 3.818177e-03 2.108107e-03 2.630952e-02 | |
1921 | - Transition dipole moment: 33 -> 15 1.307992e-02 2.115920e-03 -6.280238e-04 1.326484e-02 3.324586e-02 5.378133e-03 -1.596277e-03 3.371586e-02 | |
1922 | - Transition dipole moment: 33 -> 16 -1.676859e-03 7.811935e-04 -1.009267e-04 1.852649e-03 -4.262152e-03 1.985596e-03 -2.565301e-04 4.708964e-03 | |
1923 | - Transition dipole moment: 33 -> 17 5.806944e-04 3.796142e-04 -1.733056e-05 6.939836e-04 1.475978e-03 9.648833e-04 -4.404989e-05 1.763931e-03 | |
1924 | - Transition dipole moment: 33 -> 18 1.156394e-02 1.746023e-03 1.159384e-05 1.169502e-02 2.939261e-02 4.437948e-03 2.946862e-05 2.972578e-02 | |
1925 | - Transition dipole moment: 33 -> 19 -1.581207e-03 5.922015e-04 4.759640e-05 1.689137e-03 -4.019027e-03 1.505226e-03 1.209780e-04 4.293358e-03 | |
1926 | - Transition dipole moment: 33 -> 20 2.662732e-03 2.157599e-05 1.119056e-04 2.665169e-03 6.767990e-03 5.484071e-05 2.844358e-04 6.774186e-03 | |
1927 | - Transition dipole moment: 33 -> 21 9.784261e-03 6.173873e-04 4.351416e-04 9.813373e-03 2.486912e-02 1.569242e-03 1.106020e-03 2.494311e-02 | |
1928 | - Transition dipole moment: 33 -> 22 6.119808e-04 8.143905e-05 -7.663489e-06 6.174233e-04 1.555500e-03 2.069975e-04 -1.947865e-05 1.569334e-03 | |
1929 | - Transition dipole moment: 33 -> 23 9.039480e-05 6.739374e-05 -5.563842e-05 1.257329e-04 2.297607e-04 1.712978e-04 -1.414188e-04 3.195813e-04 | |
1930 | - Transition dipole moment: 33 -> 24 -2.180403e-03 -1.204527e-03 -8.423730e-05 2.492416e-03 -5.542032e-03 -3.061603e-03 -2.141099e-04 6.335091e-03 | |
1931 | - Transition dipole moment: 33 -> 25 5.070544e-02 5.071506e-03 8.867540e-05 5.095851e-02 1.288804e-01 1.289049e-02 2.253904e-04 1.295236e-01 | |
1932 | - Transition dipole moment: 33 -> 26 1.870708e-02 5.492036e-03 7.569024e-04 1.951128e-02 4.754867e-02 1.395937e-02 1.923854e-03 4.959275e-02 | |
1933 | - Transition dipole moment: 33 -> 27 -8.645198e-03 3.378330e-03 -2.103539e-03 9.517218e-03 -2.197391e-02 8.586860e-03 -5.346663e-03 2.419036e-02 | |
1934 | - Transition dipole moment: 33 -> 28 9.267853e-03 2.978351e-03 1.950776e-03 9.928202e-03 2.355654e-02 7.570214e-03 4.958379e-03 2.523498e-02 | |
1935 | - Transition dipole moment: 33 -> 29 -3.157059e-02 -3.554839e-03 -3.522390e-04 3.177205e-02 -8.024445e-02 -9.035502e-03 -8.953024e-04 8.075651e-02 | |
1936 | - Transition dipole moment: 33 -> 30 -6.693574e-03 -1.187731e-02 8.603345e-04 1.366070e-02 -1.701337e-02 -3.018913e-02 2.186753e-03 3.472204e-02 | |
1937 | - Transition dipole moment: 33 -> 31 1.735949e-02 3.582092e-03 -1.050819e-03 1.775634e-02 4.412343e-02 9.104770e-03 -2.670917e-03 4.513211e-02 | |
1938 | - Transition dipole moment: 33 -> 32 -1.461461e-02 -2.310614e-03 1.699427e-03 1.489342e-02 -3.714665e-02 -5.872996e-03 4.319512e-03 3.785530e-02 | |
1939 | 1378 | Transition dipole moment: 33 -> 34 1.945133e-03 -2.051579e-03 7.517575e-04 2.925347e-03 4.944037e-03 -5.214594e-03 1.910777e-03 7.435493e-03 |
1940 | 1379 | Transition dipole moment: 33 -> 35 -4.355446e-02 -1.855285e-03 -1.411573e-04 4.359418e-02 -1.107044e-01 -4.715665e-03 -3.587861e-04 1.108054e-01 |
1941 | 1380 | Transition dipole moment: 33 -> 36 3.760251e-03 2.041813e-04 4.939985e-04 3.798054e-03 9.557607e-03 5.189773e-04 1.255619e-03 9.653692e-03 |
@@ -1952,40 +1391,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
1952 | 1391 | Transition dipole moment: 33 -> 47 -3.787256e-04 3.529779e-05 -1.577897e-05 3.806941e-04 -9.626246e-04 8.971805e-05 -4.010615e-05 9.676280e-04 |
1953 | 1392 | Transition dipole moment: 33 -> 48 -1.086058e-04 -1.897003e-04 -6.123663e-06 2.186754e-04 -2.760484e-04 -4.821702e-04 -1.556480e-05 5.558175e-04 |
1954 | 1393 | Transition dipole moment: 33 -> 49 3.695126e-03 1.961804e-04 -1.741861e-05 3.700371e-03 9.392075e-03 4.986410e-04 -4.427371e-05 9.405407e-03 |
1955 | - Transition dipole moment: 34 -> 0 -1.681870e-03 2.553254e-03 2.367668e-03 3.866994e-03 -4.274887e-03 6.489725e-03 6.018012e-03 9.828920e-03 | |
1956 | - Transition dipole moment: 34 -> 1 -3.535073e-04 -4.786351e-05 -7.948658e-05 3.654811e-04 -8.985260e-04 -1.216569e-04 -2.020348e-04 9.289604e-04 | |
1957 | - Transition dipole moment: 34 -> 2 -8.606973e-04 -9.594020e-04 -4.742004e-05 1.289768e-03 -2.187675e-03 -2.438557e-03 -1.205298e-04 3.278263e-03 | |
1958 | - Transition dipole moment: 34 -> 3 1.068968e-03 1.616851e-04 1.151185e-04 1.087238e-03 2.717047e-03 4.109627e-04 2.926020e-04 2.763485e-03 | |
1959 | - Transition dipole moment: 34 -> 4 3.233430e-03 -1.522956e-03 7.058032e-04 3.643161e-03 8.218562e-03 -3.870968e-03 1.793973e-03 9.259994e-03 | |
1960 | - Transition dipole moment: 34 -> 5 7.714464e-04 8.878836e-05 1.014307e-05 7.766053e-04 1.960822e-03 2.256775e-04 2.578112e-05 1.973934e-03 | |
1961 | - Transition dipole moment: 34 -> 6 1.477189e-03 2.028682e-04 -4.321430e-04 1.552415e-03 3.754642e-03 5.156397e-04 -1.098398e-03 3.945846e-03 | |
1962 | - Transition dipole moment: 34 -> 7 6.999609e-04 -7.046968e-05 -4.718688e-05 7.050800e-04 1.779123e-03 -1.791161e-04 -1.199371e-04 1.792135e-03 | |
1963 | - Transition dipole moment: 34 -> 8 -9.761051e-05 4.058991e-04 -8.996556e-05 4.270547e-04 -2.481012e-04 1.031693e-03 -2.286697e-04 1.085465e-03 | |
1964 | - Transition dipole moment: 34 -> 9 1.132706e-02 7.917076e-04 7.031837e-04 1.137645e-02 2.879053e-02 2.012320e-03 1.787315e-03 2.891606e-02 | |
1965 | - Transition dipole moment: 34 -> 10 -2.244552e-03 -1.166733e-03 -1.681947e-04 2.535265e-03 -5.705084e-03 -2.965540e-03 -4.275083e-04 6.444003e-03 | |
1966 | - Transition dipole moment: 34 -> 11 6.660556e-03 3.698996e-03 -3.126395e-05 7.618829e-03 1.692945e-02 9.401912e-03 -7.946504e-05 1.936514e-02 | |
1967 | - Transition dipole moment: 34 -> 12 -1.728239e-04 -1.850894e-04 -2.759605e-04 3.745402e-04 -4.392747e-04 -4.704504e-04 -7.014218e-04 9.519865e-04 | |
1968 | - Transition dipole moment: 34 -> 13 -6.761331e-03 -4.051020e-04 6.335251e-05 6.773752e-03 -1.718559e-02 -1.029667e-03 1.610261e-04 1.721716e-02 | |
1969 | - Transition dipole moment: 34 -> 14 5.839574e-03 8.490417e-04 2.290226e-05 5.901018e-03 1.484272e-02 2.158049e-03 5.821175e-05 1.499890e-02 | |
1970 | - Transition dipole moment: 34 -> 15 -7.796259e-04 -1.050046e-04 1.132943e-04 7.947818e-04 -1.981612e-03 -2.668950e-04 2.879653e-04 2.020134e-03 | |
1971 | - Transition dipole moment: 34 -> 16 4.800050e-04 1.115012e-04 -8.967018e-04 1.023187e-03 1.220051e-03 2.834079e-04 -2.279189e-03 2.600682e-03 | |
1972 | - Transition dipole moment: 34 -> 17 9.744899e-03 -1.473211e-03 -5.928023e-04 9.873440e-03 2.476907e-02 -3.744531e-03 -1.506753e-03 2.509579e-02 | |
1973 | - Transition dipole moment: 34 -> 18 2.265385e-03 2.667774e-04 1.475780e-04 2.285808e-03 5.758036e-03 6.780807e-04 3.751058e-04 5.809947e-03 | |
1974 | - Transition dipole moment: 34 -> 19 -6.785948e-03 1.515906e-03 1.683171e-04 6.955242e-03 -1.724816e-02 3.853050e-03 4.278194e-04 1.767847e-02 | |
1975 | - Transition dipole moment: 34 -> 20 8.304763e-03 -1.003851e-03 2.467034e-05 8.365250e-03 2.110861e-02 -2.551536e-03 6.270577e-05 2.126235e-02 | |
1976 | - Transition dipole moment: 34 -> 21 -7.683945e-05 1.637908e-04 3.817946e-05 1.849037e-04 -1.953064e-04 4.163147e-04 9.704253e-05 4.699785e-04 | |
1977 | - Transition dipole moment: 34 -> 22 1.213360e-02 8.840873e-04 3.952565e-04 1.217218e-02 3.084054e-02 2.247126e-03 1.004642e-03 3.093861e-02 | |
1978 | - Transition dipole moment: 34 -> 23 -9.889156e-04 -6.948015e-05 -1.263259e-04 9.993697e-04 -2.513573e-03 -1.766010e-04 -3.210885e-04 2.540145e-03 | |
1979 | - Transition dipole moment: 34 -> 24 8.797002e-04 -1.502933e-03 7.155452e-05 1.742928e-03 2.235975e-03 -3.820074e-03 1.818735e-04 4.430082e-03 | |
1980 | - Transition dipole moment: 34 -> 25 6.732601e-02 2.145444e-03 3.026844e-04 6.736086e-02 1.711257e-01 5.453176e-03 7.693472e-04 1.712143e-01 | |
1981 | - Transition dipole moment: 34 -> 26 -1.008563e-02 6.772243e-04 -3.047723e-04 1.011294e-02 -2.563512e-02 1.721333e-03 -7.746540e-04 2.570453e-02 | |
1982 | - Transition dipole moment: 34 -> 27 1.399446e-03 9.904188e-04 -2.342027e-04 1.730384e-03 3.557038e-03 2.517394e-03 -5.952841e-04 4.398199e-03 | |
1983 | - Transition dipole moment: 34 -> 28 3.292034e-02 4.469853e-03 4.309644e-03 3.350077e-02 8.367518e-02 1.136124e-02 1.095402e-02 8.515048e-02 | |
1984 | - Transition dipole moment: 34 -> 29 -1.493621e-02 5.863574e-04 -1.075000e-03 1.498632e-02 -3.796407e-02 1.490372e-03 -2.732377e-03 3.809144e-02 | |
1985 | - Transition dipole moment: 34 -> 30 3.543282e-02 -1.798185e-02 1.657681e-03 3.976907e-02 9.006125e-02 -4.570531e-02 4.213405e-03 1.010829e-01 | |
1986 | - Transition dipole moment: 34 -> 31 9.990161e-03 2.094296e-03 4.664569e-04 1.021797e-02 2.539246e-02 5.323170e-03 1.185615e-03 2.597150e-02 | |
1987 | - Transition dipole moment: 34 -> 32 -1.670104e-02 1.403239e-02 -4.637961e-03 2.230120e-02 -4.244981e-02 3.566680e-02 -1.178852e-02 5.668400e-02 | |
1988 | - Transition dipole moment: 34 -> 33 1.945133e-03 -2.051579e-03 7.517575e-04 2.925347e-03 4.944037e-03 -5.214594e-03 1.910777e-03 7.435493e-03 | |
1989 | 1394 | Transition dipole moment: 34 -> 35 -6.512165e-02 4.609870e-04 2.954312e-05 6.512329e-02 -1.655228e-01 1.171712e-03 7.509114e-05 1.655269e-01 |
1990 | 1395 | Transition dipole moment: 34 -> 36 1.077852e-02 3.293010e-04 1.122085e-03 1.084177e-02 2.739627e-02 8.369997e-04 2.852056e-03 2.755704e-02 |
1991 | 1396 | Transition dipole moment: 34 -> 37 3.299320e-02 -3.027290e-04 1.308333e-05 3.299460e-02 8.386038e-02 -7.694605e-04 3.325451e-05 8.386391e-02 |
@@ -2001,41 +1406,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
2001 | 1406 | Transition dipole moment: 34 -> 47 -1.596196e-03 1.392212e-04 -1.826941e-05 1.602361e-03 -4.057127e-03 3.538650e-04 -4.643622e-05 4.072795e-03 |
2002 | 1407 | Transition dipole moment: 34 -> 48 -2.019335e-04 -2.155142e-04 -1.076038e-05 2.955322e-04 -5.132638e-04 -5.477825e-04 -2.735017e-05 7.511680e-04 |
2003 | 1408 | Transition dipole moment: 34 -> 49 5.162625e-03 -1.060860e-04 -2.957028e-05 5.163799e-03 1.312209e-02 -2.696438e-04 -7.516016e-05 1.312507e-02 |
2004 | - Transition dipole moment: 35 -> 0 9.954755e-01 -1.821565e-02 -4.649032e-03 9.956530e-01 2.530247e+00 -4.629957e-02 -1.181666e-02 2.530698e+00 | |
2005 | - Transition dipole moment: 35 -> 1 -1.609937e-03 -7.054080e-04 -5.359504e-05 1.758514e-03 -4.092053e-03 -1.792969e-03 -1.362250e-04 4.469697e-03 | |
2006 | - Transition dipole moment: 35 -> 2 6.326357e-04 -1.409882e-03 -4.529425e-04 1.610327e-03 1.608000e-03 -3.583564e-03 -1.151265e-03 4.093044e-03 | |
2007 | - Transition dipole moment: 35 -> 3 1.133513e-03 1.840676e-04 2.114761e-04 1.167671e-03 2.881104e-03 4.678532e-04 5.375187e-04 2.967924e-03 | |
2008 | - Transition dipole moment: 35 -> 4 1.238825e-02 3.886398e-03 -3.148022e-05 1.298360e-02 3.148780e-02 9.878239e-03 -8.001476e-05 3.300102e-02 | |
2009 | - Transition dipole moment: 35 -> 5 -5.852936e-03 -1.081270e-03 -2.703507e-04 5.958112e-03 -1.487668e-02 -2.748316e-03 -6.871632e-04 1.514401e-02 | |
2010 | - Transition dipole moment: 35 -> 6 2.776417e-02 2.599223e-03 2.094467e-04 2.788636e-02 7.056949e-02 6.606567e-03 5.323604e-04 7.088006e-02 | |
2011 | - Transition dipole moment: 35 -> 7 -7.543800e-04 3.989440e-04 -4.155611e-05 8.543842e-04 -1.917443e-03 1.014015e-03 -1.056251e-04 2.171628e-03 | |
2012 | - Transition dipole moment: 35 -> 8 4.206833e-04 5.315580e-04 -9.281319e-05 6.842095e-04 1.069271e-03 1.351086e-03 -2.359077e-04 1.739087e-03 | |
2013 | - Transition dipole moment: 35 -> 9 2.746017e-02 1.372367e-02 5.595716e-04 3.070363e-02 6.979680e-02 3.488210e-02 1.422289e-03 7.804086e-02 | |
2014 | - Transition dipole moment: 35 -> 10 -4.520588e-04 -2.660407e-04 -1.052678e-03 1.176123e-03 -1.149019e-03 -6.762082e-04 -2.675642e-03 2.989408e-03 | |
2015 | - Transition dipole moment: 35 -> 11 -9.434573e-03 -1.791409e-03 2.517427e-03 9.927626e-03 -2.398030e-02 -4.553310e-03 6.398663e-03 2.523351e-02 | |
2016 | - Transition dipole moment: 35 -> 12 -4.526211e-03 -2.467177e-03 -2.364775e-04 5.160375e-03 -1.150448e-02 -6.270940e-03 -6.010659e-04 1.311637e-02 | |
2017 | - Transition dipole moment: 35 -> 13 -9.035177e-03 1.002114e-03 1.813623e-03 9.269730e-03 -2.296513e-02 2.547120e-03 4.609771e-03 2.356131e-02 | |
2018 | - Transition dipole moment: 35 -> 14 -8.165634e-04 -6.479436e-04 -8.982012e-04 1.375999e-03 -2.075498e-03 -1.646909e-03 -2.283000e-03 3.497440e-03 | |
2019 | - Transition dipole moment: 35 -> 15 1.382240e-03 -2.428911e-04 -1.659735e-04 1.413199e-03 3.513305e-03 -6.173677e-04 -4.218627e-04 3.591994e-03 | |
2020 | - Transition dipole moment: 35 -> 16 -9.166017e-03 3.727751e-04 9.343135e-05 9.174070e-03 -2.329770e-02 9.474999e-04 2.374789e-04 2.331816e-02 | |
2021 | - Transition dipole moment: 35 -> 17 8.846021e-04 -1.494671e-03 -1.717806e-04 1.745299e-03 2.248435e-03 -3.799075e-03 -4.366229e-04 4.436110e-03 | |
2022 | - Transition dipole moment: 35 -> 18 1.961434e-03 -1.776145e-05 1.761229e-04 1.969405e-03 4.985469e-03 -4.514511e-05 4.476598e-04 5.005730e-03 | |
2023 | - Transition dipole moment: 35 -> 19 1.333152e-02 2.239802e-03 7.615334e-05 1.351858e-02 3.388536e-02 5.693011e-03 1.935625e-04 3.436081e-02 | |
2024 | - Transition dipole moment: 35 -> 20 1.099648e-02 2.384039e-04 5.789925e-05 1.099922e-02 2.795028e-02 6.059625e-04 1.471652e-04 2.795724e-02 | |
2025 | - Transition dipole moment: 35 -> 21 8.812975e-04 8.457123e-05 1.359034e-04 8.957160e-04 2.240035e-03 2.149587e-04 3.454321e-04 2.276684e-03 | |
2026 | - Transition dipole moment: 35 -> 22 5.039434e-03 1.607076e-03 -4.603305e-05 5.289679e-03 1.280897e-02 4.084781e-03 -1.170044e-04 1.344503e-02 | |
2027 | - Transition dipole moment: 35 -> 23 -1.155807e-03 -2.787344e-04 -5.331238e-05 1.190137e-03 -2.937769e-03 -7.084724e-04 -1.355066e-04 3.025026e-03 | |
2028 | - Transition dipole moment: 35 -> 24 8.656147e-03 -4.300132e-03 -3.314792e-04 9.671085e-03 2.200173e-02 -1.092985e-02 -8.425362e-04 2.458145e-02 | |
2029 | - Transition dipole moment: 35 -> 25 1.964329e-01 -8.776198e-03 -3.473515e-04 1.966292e-01 4.992827e-01 -2.230687e-02 -8.828795e-04 4.997816e-01 | |
2030 | - Transition dipole moment: 35 -> 26 4.431198e-03 5.023775e-03 1.384539e-04 6.700224e-03 1.126298e-02 1.276916e-02 3.519148e-04 1.703027e-02 | |
2031 | - Transition dipole moment: 35 -> 27 -1.289284e-02 -1.550152e-03 -7.599443e-04 1.300791e-02 -3.277034e-02 -3.940094e-03 -1.931586e-03 3.306282e-02 | |
2032 | - Transition dipole moment: 35 -> 28 4.954159e-02 5.641286e-02 4.113475e-03 7.519110e-02 1.259222e-01 1.433872e-01 1.045541e-02 1.911167e-01 | |
2033 | - Transition dipole moment: 35 -> 29 -2.115540e-02 -2.112999e-02 5.254884e-04 2.990491e-02 -5.377168e-02 -5.370708e-02 1.335658e-03 7.601071e-02 | |
2034 | - Transition dipole moment: 35 -> 30 1.450505e-01 -1.772952e-02 -7.308364e-03 1.463127e-01 3.686818e-01 -4.506396e-02 -1.857601e-02 3.718899e-01 | |
2035 | - Transition dipole moment: 35 -> 31 8.338309e-03 4.635796e-04 2.359052e-03 8.677986e-03 2.119387e-02 1.178302e-03 5.996114e-03 2.205724e-02 | |
2036 | - Transition dipole moment: 35 -> 32 2.203323e-01 1.148027e-02 9.943874e-04 2.206335e-01 5.600290e-01 2.917995e-02 2.527481e-03 5.607944e-01 | |
2037 | - Transition dipole moment: 35 -> 33 -4.355446e-02 -1.855285e-03 -1.411573e-04 4.359418e-02 -1.107044e-01 -4.715665e-03 -3.587861e-04 1.108054e-01 | |
2038 | - Transition dipole moment: 35 -> 34 -6.512165e-02 4.609870e-04 2.954312e-05 6.512329e-02 -1.655228e-01 1.171712e-03 7.509114e-05 1.655269e-01 | |
2039 | 1409 | Transition dipole moment: 35 -> 36 -8.666877e-02 -5.644878e-03 -4.181084e-04 8.685341e-02 -2.202901e-01 -1.434785e-02 -1.062726e-03 2.207594e-01 |
2040 | 1410 | Transition dipole moment: 35 -> 37 3.748735e-02 -1.158219e-02 -2.297679e-03 3.930303e-02 9.528337e-02 -2.943899e-02 -5.840119e-03 9.989836e-02 |
2041 | 1411 | Transition dipole moment: 35 -> 38 2.204614e-03 1.465276e-03 3.107067e-04 2.665313e-03 5.603570e-03 3.724360e-03 7.897379e-04 6.774551e-03 |
@@ -2050,42 +1420,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
2050 | 1420 | Transition dipole moment: 35 -> 47 -2.265316e-03 4.251064e-05 2.144810e-05 2.265816e-03 -5.757859e-03 1.080513e-04 5.451564e-05 5.759131e-03 |
2051 | 1421 | Transition dipole moment: 35 -> 48 2.364884e-03 -1.083514e-03 -1.002355e-04 2.603215e-03 6.010938e-03 -2.754019e-03 -2.547734e-04 6.616714e-03 |
2052 | 1422 | Transition dipole moment: 35 -> 49 2.813966e-03 -3.923261e-03 -1.211394e-03 4.977736e-03 7.152390e-03 -9.971936e-03 -3.079057e-03 1.265215e-02 |
2053 | - Transition dipole moment: 36 -> 0 -8.462277e-03 -5.894813e-03 -3.489940e-03 1.088755e-02 -2.150897e-02 -1.498312e-02 -8.870544e-03 2.767338e-02 | |
2054 | - Transition dipole moment: 36 -> 1 -7.798058e-04 -1.975096e-04 -1.700307e-04 8.222029e-04 -1.982069e-03 -5.020195e-04 -4.321750e-04 2.089832e-03 | |
2055 | - Transition dipole moment: 36 -> 2 -6.020607e-03 -2.354438e-03 -4.379289e-05 6.464751e-03 -1.530286e-02 -5.984385e-03 -1.113105e-04 1.643176e-02 | |
2056 | - Transition dipole moment: 36 -> 3 1.651982e-03 5.012336e-04 3.561231e-05 1.726716e-03 4.198920e-03 1.274009e-03 9.051749e-05 4.388874e-03 | |
2057 | - Transition dipole moment: 36 -> 4 9.884950e-04 1.870378e-04 4.848894e-04 1.116791e-03 2.512504e-03 4.754029e-04 1.232466e-03 2.838601e-03 | |
2058 | - Transition dipole moment: 36 -> 5 4.522751e-04 4.477962e-04 3.789124e-05 6.375813e-04 1.149569e-03 1.138185e-03 9.630994e-05 1.620570e-03 | |
2059 | - Transition dipole moment: 36 -> 6 5.386788e-03 -1.277514e-03 -8.096000e-04 5.595085e-03 1.369185e-02 -3.247117e-03 -2.057798e-03 1.422129e-02 | |
2060 | - Transition dipole moment: 36 -> 7 -9.534644e-04 -1.371401e-04 -8.808643e-07 9.632770e-04 -2.423465e-03 -3.485756e-04 -2.238934e-06 2.448406e-03 | |
2061 | - Transition dipole moment: 36 -> 8 7.880739e-04 -3.110933e-04 9.266094e-05 8.523060e-04 2.003084e-03 -7.907205e-04 2.355207e-04 2.166346e-03 | |
2062 | - Transition dipole moment: 36 -> 9 -6.845237e-04 5.918182e-03 2.487075e-03 6.455927e-03 -1.739886e-03 1.504252e-02 6.321514e-03 1.640933e-02 | |
2063 | - Transition dipole moment: 36 -> 10 -9.433712e-03 -3.482581e-03 -1.622414e-04 1.005732e-02 -2.397811e-02 -8.851840e-03 -4.123765e-04 2.556315e-02 | |
2064 | - Transition dipole moment: 36 -> 11 3.649103e-02 1.119000e-02 -5.142045e-04 3.817166e-02 9.275096e-02 2.844215e-02 -1.306978e-03 9.702270e-02 | |
2065 | - Transition dipole moment: 36 -> 12 -4.370014e-03 -1.019792e-03 -7.259755e-04 4.545772e-03 -1.110747e-02 -2.592053e-03 -1.845246e-03 1.155420e-02 | |
2066 | - Transition dipole moment: 36 -> 13 -4.315016e-02 -1.587457e-03 4.831288e-05 4.317938e-02 -1.096768e-01 -4.034914e-03 1.227991e-04 1.097511e-01 | |
2067 | - Transition dipole moment: 36 -> 14 1.870616e-02 1.636700e-03 3.171329e-04 1.878030e-02 4.754633e-02 4.160078e-03 8.060717e-04 4.773478e-02 | |
2068 | - Transition dipole moment: 36 -> 15 3.459608e-03 3.277841e-05 -1.052313e-04 3.461363e-03 8.793448e-03 8.331442e-05 -2.674714e-04 8.797909e-03 | |
2069 | - Transition dipole moment: 36 -> 16 -5.739660e-03 1.830944e-03 2.031260e-04 6.028044e-03 -1.458876e-02 4.653798e-03 5.162950e-04 1.532176e-02 | |
2070 | - Transition dipole moment: 36 -> 17 6.431996e-03 1.007625e-03 3.009614e-04 6.517396e-03 1.634851e-02 2.561128e-03 7.649678e-04 1.656557e-02 | |
2071 | - Transition dipole moment: 36 -> 18 3.817618e-03 -1.309869e-04 -1.725309e-04 3.823759e-03 9.703420e-03 -3.329356e-04 -4.385300e-04 9.719028e-03 | |
2072 | - Transition dipole moment: 36 -> 19 -1.525577e-02 6.379913e-03 2.031686e-03 1.666042e-02 -3.877630e-02 1.621612e-02 5.164032e-03 4.234656e-02 | |
2073 | - Transition dipole moment: 36 -> 20 4.359896e-03 -1.623579e-03 8.753215e-06 4.652395e-03 1.108175e-02 -4.126727e-03 2.224846e-05 1.182521e-02 | |
2074 | - Transition dipole moment: 36 -> 21 -2.984181e-04 1.502106e-04 7.404867e-05 3.421984e-04 -7.585032e-04 3.817973e-04 1.882130e-04 8.697818e-04 | |
2075 | - Transition dipole moment: 36 -> 22 3.467110e-03 -2.435425e-04 -1.031643e-04 3.477184e-03 8.812517e-03 -6.190234e-04 -2.622176e-04 8.838122e-03 | |
2076 | - Transition dipole moment: 36 -> 23 2.927090e-04 8.287918e-05 -9.736229e-05 3.194166e-04 7.439922e-04 2.106579e-04 -2.474703e-04 8.118761e-04 | |
2077 | - Transition dipole moment: 36 -> 24 -2.785698e-03 -1.529949e-03 5.249447e-05 3.178618e-03 -7.080540e-03 -3.888744e-03 1.334277e-04 8.079244e-03 | |
2078 | - Transition dipole moment: 36 -> 25 8.564250e-02 9.638224e-03 4.659766e-04 8.618440e-02 2.176816e-01 2.449793e-02 1.184395e-03 2.190589e-01 | |
2079 | - Transition dipole moment: 36 -> 26 -5.841980e-03 2.082156e-03 7.203717e-05 6.202362e-03 -1.484884e-02 5.292313e-03 1.831003e-04 1.576483e-02 | |
2080 | - Transition dipole moment: 36 -> 27 -7.434542e-03 -1.021912e-03 -4.371070e-05 7.504574e-03 -1.889672e-02 -2.597441e-03 -1.111015e-04 1.907473e-02 | |
2081 | - Transition dipole moment: 36 -> 28 5.325880e-02 6.232133e-03 3.654453e-03 5.374658e-02 1.353704e-01 1.584050e-02 9.288695e-03 1.366102e-01 | |
2082 | - Transition dipole moment: 36 -> 29 -2.561596e-02 2.558257e-04 -5.464432e-04 2.562306e-02 -6.510929e-02 6.502441e-04 -1.388920e-03 6.512735e-02 | |
2083 | - Transition dipole moment: 36 -> 30 -1.405073e-02 -2.023117e-02 1.454195e-03 2.467464e-02 -3.571341e-02 -5.142251e-02 3.696195e-03 6.271669e-02 | |
2084 | - Transition dipole moment: 36 -> 31 1.109255e-02 2.554959e-03 3.177299e-04 1.138743e-02 2.819446e-02 6.494059e-03 8.075891e-04 2.894396e-02 | |
2085 | - Transition dipole moment: 36 -> 32 -2.829547e-02 3.362334e-04 -2.592732e-03 2.841600e-02 -7.191993e-02 8.546203e-04 -6.590070e-03 7.222628e-02 | |
2086 | - Transition dipole moment: 36 -> 33 3.760251e-03 2.041813e-04 4.939985e-04 3.798054e-03 9.557607e-03 5.189773e-04 1.255619e-03 9.653692e-03 | |
2087 | - Transition dipole moment: 36 -> 34 1.077852e-02 3.293010e-04 1.122085e-03 1.084177e-02 2.739627e-02 8.369997e-04 2.852056e-03 2.755704e-02 | |
2088 | - Transition dipole moment: 36 -> 35 -8.666877e-02 -5.644878e-03 -4.181084e-04 8.685341e-02 -2.202901e-01 -1.434785e-02 -1.062726e-03 2.207594e-01 | |
2089 | 1423 | Transition dipole moment: 36 -> 37 4.875200e-02 3.577473e-03 1.871157e-04 4.888344e-02 1.239153e-01 9.093031e-03 4.756008e-04 1.242493e-01 |
2090 | 1424 | Transition dipole moment: 36 -> 38 -1.971281e-03 -1.041926e-04 4.710742e-05 1.974595e-03 -5.010498e-03 -2.648311e-04 1.197351e-04 5.018921e-03 |
2091 | 1425 | Transition dipole moment: 36 -> 39 1.596436e-03 3.112353e-04 -5.004941e-05 1.627262e-03 4.057736e-03 7.910814e-04 -1.272129e-04 4.136087e-03 |
@@ -2099,43 +1433,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
2099 | 1433 | Transition dipole moment: 36 -> 47 -4.829126e-04 1.040640e-04 -3.082744e-05 4.949588e-04 -1.227442e-03 2.645043e-04 -7.835556e-05 1.258060e-03 |
2100 | 1434 | Transition dipole moment: 36 -> 48 -5.148411e-04 -4.095474e-04 -6.179335e-06 6.578971e-04 -1.308596e-03 -1.040966e-03 -1.570631e-05 1.672208e-03 |
2101 | 1435 | Transition dipole moment: 36 -> 49 8.175392e-03 6.136325e-04 2.320891e-05 8.198422e-03 2.077978e-02 1.559699e-03 5.899117e-05 2.083831e-02 |
2102 | - Transition dipole moment: 37 -> 0 1.747089e-01 3.035999e-02 6.970411e-03 1.774642e-01 4.440659e-01 7.716741e-02 1.771702e-02 4.510690e-01 | |
2103 | - Transition dipole moment: 37 -> 1 1.641423e-03 5.766341e-04 7.094268e-05 1.741209e-03 4.172082e-03 1.465658e-03 1.803183e-04 4.425713e-03 | |
2104 | - Transition dipole moment: 37 -> 2 1.176490e-03 3.977984e-04 3.549300e-04 1.291645e-03 2.990340e-03 1.011103e-03 9.021423e-04 3.283036e-03 | |
2105 | - Transition dipole moment: 37 -> 3 -1.552883e-03 -2.362352e-04 -1.902163e-04 1.582224e-03 -3.947035e-03 -6.004501e-04 -4.834816e-04 4.021614e-03 | |
2106 | - Transition dipole moment: 37 -> 4 -1.019376e-02 -2.948246e-03 -1.097989e-05 1.061155e-02 -2.590995e-02 -7.493696e-03 -2.790810e-05 2.697187e-02 | |
2107 | - Transition dipole moment: 37 -> 5 1.461449e-03 6.959642e-04 8.953134e-05 1.621177e-03 3.714633e-03 1.768965e-03 2.275660e-04 4.120621e-03 | |
2108 | - Transition dipole moment: 37 -> 6 -2.349325e-02 -2.256043e-03 -1.652448e-04 2.360190e-02 -5.971390e-02 -5.734291e-03 -4.200104e-04 5.999007e-02 | |
2109 | - Transition dipole moment: 37 -> 7 -1.929479e-03 1.020880e-04 6.214343e-06 1.932188e-03 -4.904247e-03 2.594820e-04 1.579529e-05 4.911133e-03 | |
2110 | - Transition dipole moment: 37 -> 8 -1.344305e-03 -4.278909e-04 8.280241e-05 1.413188e-03 -3.416882e-03 -1.087590e-03 2.104628e-04 3.591967e-03 | |
2111 | - Transition dipole moment: 37 -> 9 -2.976718e-02 -1.178854e-02 -5.358153e-04 3.202095e-02 -7.566063e-02 -2.996349e-02 -1.361907e-03 8.138916e-02 | |
2112 | - Transition dipole moment: 37 -> 10 1.292713e-03 7.513888e-05 9.109336e-04 1.583210e-03 3.285750e-03 1.909840e-04 2.315363e-03 4.024119e-03 | |
2113 | - Transition dipole moment: 37 -> 11 3.340743e-03 4.635488e-03 -2.248530e-03 6.140375e-03 8.491324e-03 1.178224e-02 -5.715194e-03 1.560728e-02 | |
2114 | - Transition dipole moment: 37 -> 12 5.035985e-03 1.975665e-03 1.233762e-04 5.411065e-03 1.280020e-02 5.021642e-03 3.135910e-04 1.375356e-02 | |
2115 | - Transition dipole moment: 37 -> 13 -1.031233e-02 -6.992325e-04 -2.406205e-03 1.061240e-02 -2.621134e-02 -1.777272e-03 -6.115963e-03 2.697403e-02 | |
2116 | - Transition dipole moment: 37 -> 14 8.619049e-03 4.978051e-04 1.058016e-03 8.698000e-03 2.190744e-02 1.265295e-03 2.689210e-03 2.210812e-02 | |
2117 | - Transition dipole moment: 37 -> 15 -7.476854e-04 1.110294e-04 1.229388e-04 7.658166e-04 -1.900427e-03 2.822085e-04 3.124793e-04 1.946512e-03 | |
2118 | - Transition dipole moment: 37 -> 16 1.185453e-02 1.581519e-03 -2.044800e-04 1.196130e-02 3.013120e-02 4.019820e-03 -5.197363e-04 3.040261e-02 | |
2119 | - Transition dipole moment: 37 -> 17 1.261772e-02 1.642835e-03 4.777471e-04 1.273318e-02 3.207105e-02 4.175672e-03 1.214312e-03 3.236453e-02 | |
2120 | - Transition dipole moment: 37 -> 18 -2.071509e-03 6.295331e-05 -1.048087e-04 2.075114e-03 -5.265252e-03 1.600114e-04 -2.663973e-04 5.274414e-03 | |
2121 | - Transition dipole moment: 37 -> 19 1.730153e-02 -1.928211e-04 4.390759e-05 1.730266e-02 4.397611e-02 -4.901025e-04 1.116020e-04 4.397898e-02 | |
2122 | - Transition dipole moment: 37 -> 20 -2.163267e-03 -1.025590e-03 4.907181e-04 2.443842e-03 -5.498477e-03 -2.606791e-03 1.247281e-03 6.211628e-03 | |
2123 | - Transition dipole moment: 37 -> 21 -4.401065e-04 -1.296472e-04 -6.995666e-05 4.641078e-04 -1.118639e-03 -3.295305e-04 -1.778121e-04 1.179645e-03 | |
2124 | - Transition dipole moment: 37 -> 22 -2.311607e-03 -3.664597e-04 3.228684e-05 2.340697e-03 -5.875520e-03 -9.314478e-04 8.206497e-05 5.949459e-03 | |
2125 | - Transition dipole moment: 37 -> 23 2.070698e-04 1.139025e-05 1.003657e-04 2.303929e-04 5.263190e-04 2.895114e-05 2.551043e-04 5.856006e-04 | |
2126 | - Transition dipole moment: 37 -> 24 -5.349386e-03 2.662690e-03 -1.873817e-04 5.978374e-03 -1.359679e-02 6.767884e-03 -4.762770e-04 1.519551e-02 | |
2127 | - Transition dipole moment: 37 -> 25 -1.004685e-01 3.438041e-03 -2.197435e-04 1.005275e-01 -2.553655e-01 8.738631e-03 -5.585323e-04 2.555156e-01 | |
2128 | - Transition dipole moment: 37 -> 26 -3.453039e-03 -2.772970e-03 -4.708251e-05 4.428889e-03 -8.776750e-03 -7.048189e-03 -1.196718e-04 1.125711e-02 | |
2129 | - Transition dipole moment: 37 -> 27 7.570320e-03 7.046253e-04 4.106155e-04 7.614121e-03 1.924184e-02 1.790979e-03 1.043681e-03 1.935317e-02 | |
2130 | - Transition dipole moment: 37 -> 28 -3.336999e-02 -2.793518e-02 -1.996464e-03 4.356508e-02 -8.481806e-02 -7.100415e-02 -5.074507e-03 1.107314e-01 | |
2131 | - Transition dipole moment: 37 -> 29 1.439513e-02 1.059275e-02 -2.557902e-04 1.787433e-02 3.658878e-02 2.692410e-02 -6.501539e-04 4.543202e-02 | |
2132 | - Transition dipole moment: 37 -> 30 -6.941029e-02 8.866074e-03 3.281771e-03 7.005116e-02 -1.764234e-01 2.253532e-02 8.341432e-03 1.780523e-01 | |
2133 | - Transition dipole moment: 37 -> 31 -5.142603e-03 -2.108850e-04 -1.126405e-03 5.268740e-03 -1.307119e-02 -5.360162e-04 -2.863038e-03 1.339180e-02 | |
2134 | - Transition dipole moment: 37 -> 32 -1.141560e-01 -7.391970e-03 -5.058893e-04 1.143962e-01 -2.901557e-01 -1.878852e-02 -1.285843e-03 2.907662e-01 | |
2135 | - Transition dipole moment: 37 -> 33 2.289263e-02 1.304747e-03 5.926829e-07 2.292978e-02 5.818727e-02 3.316337e-03 1.506450e-06 5.828170e-02 | |
2136 | - Transition dipole moment: 37 -> 34 3.299320e-02 -3.027290e-04 1.308333e-05 3.299460e-02 8.386038e-02 -7.694605e-04 3.325451e-05 8.386391e-02 | |
2137 | - Transition dipole moment: 37 -> 35 3.748735e-02 -1.158219e-02 -2.297679e-03 3.930303e-02 9.528337e-02 -2.943899e-02 -5.840119e-03 9.989836e-02 | |
2138 | - Transition dipole moment: 37 -> 36 4.875200e-02 3.577473e-03 1.871157e-04 4.888344e-02 1.239153e-01 9.093031e-03 4.756008e-04 1.242493e-01 | |
2139 | 1436 | Transition dipole moment: 37 -> 38 -1.305852e-02 -2.680633e-03 -5.296238e-04 1.334133e-02 -3.319145e-02 -6.813491e-03 -1.346170e-03 3.391029e-02 |
2140 | 1437 | Transition dipole moment: 37 -> 39 -2.973497e-03 -4.814324e-04 1.275121e-05 3.012246e-03 -7.557877e-03 -1.223679e-03 3.241036e-05 7.656366e-03 |
2141 | 1438 | Transition dipole moment: 37 -> 40 -8.698021e-03 -1.407292e-04 -8.732097e-05 8.699598e-03 -2.210817e-02 -3.576980e-04 -2.219478e-04 2.211218e-02 |
@@ -2148,44 +1445,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
2148 | 1445 | Transition dipole moment: 37 -> 47 2.069874e-03 -1.501788e-04 -1.574512e-05 2.075375e-03 5.261096e-03 -3.817165e-04 -4.002011e-05 5.275077e-03 |
2149 | 1446 | Transition dipole moment: 37 -> 48 -1.604834e-03 7.352566e-04 3.596536e-05 1.765613e-03 -4.079082e-03 1.868836e-03 9.141483e-05 4.487741e-03 |
2150 | 1447 | Transition dipole moment: 37 -> 49 -2.453953e-03 2.775605e-03 9.731141e-04 3.830512e-03 -6.237328e-03 7.054885e-03 2.473410e-03 9.736191e-03 |
2151 | - Transition dipole moment: 38 -> 0 -1.376523e-02 2.117343e-02 2.287800e-01 2.301697e-01 -3.498773e-02 5.381749e-02 5.815009e-01 5.850331e-01 | |
2152 | - Transition dipole moment: 38 -> 1 1.826402e-02 3.223483e-03 9.856154e-04 1.857247e-02 4.642251e-02 8.193278e-03 2.505185e-03 4.720652e-02 | |
2153 | - Transition dipole moment: 38 -> 2 1.087814e-03 2.190085e-04 3.082664e-05 1.110070e-03 2.764949e-03 5.566643e-04 7.835351e-05 2.821516e-03 | |
2154 | - Transition dipole moment: 38 -> 3 -1.598761e-02 -2.582375e-03 -7.756987e-04 1.621339e-02 -4.063646e-02 -6.563743e-03 -1.971630e-03 4.121034e-02 | |
2155 | - Transition dipole moment: 38 -> 4 -1.284850e-03 -2.070010e-04 -4.960531e-05 1.302363e-03 -3.265764e-03 -5.261441e-04 -1.260841e-04 3.310278e-03 | |
2156 | - Transition dipole moment: 38 -> 5 -6.501167e-04 -1.112648e-04 -5.892866e-06 6.595956e-04 -1.652432e-03 -2.828071e-04 -1.497817e-05 1.676525e-03 | |
2157 | - Transition dipole moment: 38 -> 6 1.750976e-03 1.338024e-04 -5.850699e-06 1.756090e-03 4.450538e-03 3.400918e-04 -1.487100e-05 4.463538e-03 | |
2158 | - Transition dipole moment: 38 -> 7 -4.607923e-03 -1.863903e-03 -6.154818e-04 5.008583e-03 -1.171217e-02 -4.737570e-03 -1.564399e-03 1.273055e-02 | |
2159 | - Transition dipole moment: 38 -> 8 4.669007e-03 1.704992e-04 6.201023e-04 4.713091e-03 1.186743e-02 4.333659e-04 1.576143e-03 1.197948e-02 | |
2160 | - Transition dipole moment: 38 -> 9 5.722790e-04 6.592420e-04 6.892991e-05 8.757023e-04 1.454589e-03 1.675626e-03 1.752024e-04 2.225814e-03 | |
2161 | - Transition dipole moment: 38 -> 10 -5.243982e-04 -1.363298e-03 -5.689847e-04 1.567584e-03 -1.332888e-03 -3.465160e-03 -1.446215e-03 3.984402e-03 | |
2162 | - Transition dipole moment: 38 -> 11 -4.145777e-04 -4.799976e-04 4.131195e-05 6.355935e-04 -1.053752e-03 -1.220033e-03 1.050045e-04 1.615518e-03 | |
2163 | - Transition dipole moment: 38 -> 12 -1.009466e-02 -1.699471e-03 -5.826093e-04 1.025328e-02 -2.565806e-02 -4.319626e-03 -1.480845e-03 2.606124e-02 | |
2164 | - Transition dipole moment: 38 -> 13 5.036341e-03 7.831671e-04 2.257758e-04 5.101868e-03 1.280111e-02 1.990613e-03 5.738650e-04 1.296766e-02 | |
2165 | - Transition dipole moment: 38 -> 14 4.544067e-03 1.297243e-04 -8.763496e-05 4.546763e-03 1.154987e-02 3.297264e-04 -2.227459e-04 1.155672e-02 | |
2166 | - Transition dipole moment: 38 -> 15 8.346118e-03 1.443539e-03 3.470218e-04 8.477141e-03 2.121372e-02 3.669110e-03 8.820416e-04 2.154675e-02 | |
2167 | - Transition dipole moment: 38 -> 16 -5.204741e-04 3.226051e-05 5.232758e-05 5.240918e-04 -1.322914e-03 8.199804e-05 1.330035e-04 1.332109e-03 | |
2168 | - Transition dipole moment: 38 -> 17 -4.085822e-04 1.883769e-04 -2.264504e-07 4.499170e-04 -1.038513e-03 4.788063e-04 -5.755796e-07 1.143575e-03 | |
2169 | - Transition dipole moment: 38 -> 18 -1.150631e-02 -1.977411e-03 -8.108542e-04 1.170311e-02 -2.924612e-02 -5.026079e-03 -2.060986e-03 2.974634e-02 | |
2170 | - Transition dipole moment: 38 -> 19 -6.609744e-04 2.962265e-04 8.606697e-05 7.294140e-04 -1.680030e-03 7.529328e-04 2.187605e-04 1.853986e-03 | |
2171 | - Transition dipole moment: 38 -> 20 -1.056195e-03 -1.632476e-04 -5.354984e-05 1.070077e-03 -2.684581e-03 -4.149340e-04 -1.361101e-04 2.719866e-03 | |
2172 | - Transition dipole moment: 38 -> 21 -1.211646e-02 -2.581164e-03 -9.425452e-04 1.242415e-02 -3.079699e-02 -6.560665e-03 -2.395711e-03 3.157905e-02 | |
2173 | - Transition dipole moment: 38 -> 22 -2.231631e-03 -7.715057e-04 -4.600680e-05 2.361677e-03 -5.672242e-03 -1.960972e-03 -1.169376e-04 6.002784e-03 | |
2174 | - Transition dipole moment: 38 -> 23 1.847189e-02 3.110232e-03 1.149929e-03 1.876717e-02 4.695088e-02 7.905424e-03 2.922828e-03 4.770140e-02 | |
2175 | - Transition dipole moment: 38 -> 24 4.577357e-03 8.560149e-04 1.123506e-04 4.658066e-03 1.163448e-02 2.175773e-03 2.855669e-04 1.183963e-02 | |
2176 | - Transition dipole moment: 38 -> 25 2.241600e-03 -5.946853e-04 -1.119256e-04 2.321842e-03 5.697580e-03 -1.511539e-03 -2.844867e-04 5.901534e-03 | |
2177 | - Transition dipole moment: 38 -> 26 -6.793420e-04 1.330990e-03 7.581776e-04 1.675671e-03 -1.726715e-03 3.383040e-03 1.927096e-03 4.259131e-03 | |
2178 | - Transition dipole moment: 38 -> 27 -7.718228e-03 4.031129e-04 -4.730543e-04 7.743211e-03 -1.961778e-02 1.024611e-03 -1.202384e-03 1.968128e-02 | |
2179 | - Transition dipole moment: 38 -> 28 2.817180e-03 3.055305e-03 5.200605e-04 4.188300e-03 7.160560e-03 7.765811e-03 1.321862e-03 1.064560e-02 | |
2180 | - Transition dipole moment: 38 -> 29 1.422167e-03 3.060354e-03 9.202626e-04 3.497886e-03 3.614787e-03 7.778645e-03 2.339075e-03 8.890741e-03 | |
2181 | - Transition dipole moment: 38 -> 30 4.032411e-03 -5.751234e-04 -5.291742e-05 4.073561e-03 1.024937e-02 -1.461818e-03 -1.345027e-04 1.035396e-02 | |
2182 | - Transition dipole moment: 38 -> 31 4.267377e-03 5.476691e-04 5.014875e-04 4.331505e-03 1.084659e-02 1.392036e-03 1.274654e-03 1.100959e-02 | |
2183 | - Transition dipole moment: 38 -> 32 2.731315e-03 -1.008051e-04 -1.314905e-04 2.736336e-03 6.942312e-03 -2.562210e-04 -3.342155e-04 6.955073e-03 | |
2184 | - Transition dipole moment: 38 -> 33 6.163978e-03 1.318009e-03 5.176728e-04 6.324536e-03 1.566727e-02 3.350045e-03 1.315793e-03 1.607537e-02 | |
2185 | - Transition dipole moment: 38 -> 34 1.334681e-03 6.077314e-04 1.244147e-04 1.471798e-03 3.392420e-03 1.544699e-03 3.162307e-04 3.740937e-03 | |
2186 | - Transition dipole moment: 38 -> 35 2.204614e-03 1.465276e-03 3.107067e-04 2.665313e-03 5.603570e-03 3.724360e-03 7.897379e-04 6.774551e-03 | |
2187 | - Transition dipole moment: 38 -> 36 -1.971281e-03 -1.041926e-04 4.710742e-05 1.974595e-03 -5.010498e-03 -2.648311e-04 1.197351e-04 5.018921e-03 | |
2188 | - Transition dipole moment: 38 -> 37 -1.305852e-02 -2.680633e-03 -5.296238e-04 1.334133e-02 -3.319145e-02 -6.813491e-03 -1.346170e-03 3.391029e-02 | |
2189 | 1448 | Transition dipole moment: 38 -> 39 1.794479e-03 2.615426e-04 -1.728668e-05 1.813521e-03 4.561113e-03 6.647751e-04 -4.393837e-05 4.609513e-03 |
2190 | 1449 | Transition dipole moment: 38 -> 40 4.941526e-03 1.197167e-04 2.211081e-04 4.947918e-03 1.256011e-02 3.042896e-04 5.620009e-04 1.257636e-02 |
2191 | 1450 | Transition dipole moment: 38 -> 41 -1.176668e-03 -7.379269e-04 -2.460708e-04 1.410544e-03 -2.990793e-03 -1.875624e-03 -6.254498e-04 3.585247e-03 |
@@ -2197,45 +1456,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
2197 | 1456 | Transition dipole moment: 38 -> 47 -7.450179e-04 -1.625094e-04 -3.728931e-05 7.634471e-04 -1.893647e-03 -4.130577e-04 -9.477998e-05 1.940489e-03 |
2198 | 1457 | Transition dipole moment: 38 -> 48 5.938729e-04 -8.898206e-05 2.542392e-05 6.010401e-04 1.509475e-03 -2.261699e-04 6.462118e-05 1.527692e-03 |
2199 | 1458 | Transition dipole moment: 38 -> 49 6.862378e-04 -4.461957e-05 -2.750926e-05 6.882369e-04 1.744243e-03 -1.134117e-04 -6.992159e-05 1.749324e-03 |
2200 | - Transition dipole moment: 39 -> 0 6.320579e-03 1.647859e-02 -2.052920e-01 2.060493e-01 1.606531e-02 4.188440e-02 -5.218004e-01 5.237252e-01 | |
2201 | - Transition dipole moment: 39 -> 1 1.197679e-02 2.182381e-03 -6.703778e-04 1.219245e-02 3.044197e-02 5.547059e-03 -1.703931e-03 3.099011e-02 | |
2202 | - Transition dipole moment: 39 -> 2 -1.850691e-03 -3.287769e-04 6.825784e-05 1.880907e-03 -4.703988e-03 -8.356677e-04 1.734942e-04 4.780789e-03 | |
2203 | - Transition dipole moment: 39 -> 3 1.297042e-02 2.615692e-03 -7.082605e-04 1.325049e-02 3.296754e-02 6.648428e-03 -1.800219e-03 3.367938e-02 | |
2204 | - Transition dipole moment: 39 -> 4 -1.544827e-03 -4.627839e-04 7.474554e-05 1.614387e-03 -3.926559e-03 -1.176280e-03 1.899842e-04 4.103364e-03 | |
2205 | - Transition dipole moment: 39 -> 5 -6.116110e-05 -1.721049e-05 -2.250781e-06 6.357631e-05 -1.554560e-04 -4.374470e-05 -5.720917e-06 1.615949e-04 | |
2206 | - Transition dipole moment: 39 -> 6 -5.492265e-04 -9.828109e-05 2.113923e-05 5.583509e-04 -1.395995e-03 -2.498057e-04 5.373056e-05 1.419187e-03 | |
2207 | - Transition dipole moment: 39 -> 7 3.253589e-03 9.375810e-04 -2.366635e-04 3.394247e-03 8.269801e-03 2.383094e-03 -6.015388e-04 8.627317e-03 | |
2208 | - Transition dipole moment: 39 -> 8 2.354622e-03 2.174901e-03 -8.775854e-04 3.323341e-03 5.984854e-03 5.528048e-03 -2.230600e-03 8.447092e-03 | |
2209 | - Transition dipole moment: 39 -> 9 5.446268e-04 -3.564076e-05 -4.070215e-05 5.473073e-04 1.384304e-03 -9.058979e-05 -1.034546e-04 1.391117e-03 | |
2210 | - Transition dipole moment: 39 -> 10 4.688815e-04 3.137028e-04 -3.321055e-04 6.546398e-04 1.191778e-03 7.973531e-04 -8.441281e-04 1.663929e-03 | |
2211 | - Transition dipole moment: 39 -> 11 2.568736e-05 -1.052238e-04 4.771000e-05 1.183559e-04 6.529076e-05 -2.674522e-04 1.212667e-04 3.008308e-04 | |
2212 | - Transition dipole moment: 39 -> 12 7.667888e-04 -9.495304e-04 5.923327e-04 1.356625e-03 1.948983e-03 -2.413466e-03 1.505560e-03 3.448197e-03 | |
2213 | - Transition dipole moment: 39 -> 13 -1.534004e-03 -4.933025e-04 -5.526470e-05 1.612318e-03 -3.899051e-03 -1.253850e-03 -1.404689e-04 4.098105e-03 | |
2214 | - Transition dipole moment: 39 -> 14 -2.018760e-03 -4.563724e-04 -2.653971e-04 2.086649e-03 -5.131178e-03 -1.159983e-03 -6.745723e-04 5.303734e-03 | |
2215 | - Transition dipole moment: 39 -> 15 3.536991e-03 1.279534e-03 -6.003801e-05 3.761797e-03 8.990135e-03 3.252251e-03 -1.526014e-04 9.561535e-03 | |
2216 | - Transition dipole moment: 39 -> 16 6.634272e-04 7.452273e-05 2.037627e-05 6.679106e-04 1.686264e-03 1.894179e-04 5.179133e-05 1.697660e-03 | |
2217 | - Transition dipole moment: 39 -> 17 -3.286373e-04 2.363273e-04 -3.190803e-05 4.060433e-04 -8.353128e-04 6.006841e-04 -8.110214e-05 1.032059e-03 | |
2218 | - Transition dipole moment: 39 -> 18 -1.036194e-02 -2.180821e-03 5.939336e-04 1.060559e-02 -2.633743e-02 -5.543094e-03 1.509629e-03 2.695673e-02 | |
2219 | - Transition dipole moment: 39 -> 19 -2.040055e-05 -3.510119e-05 -1.101938e-05 4.206784e-05 -5.185305e-05 -8.921835e-05 -2.800848e-05 1.069258e-04 | |
2220 | - Transition dipole moment: 39 -> 20 1.404505e-03 4.963151e-04 -1.423617e-04 1.496406e-03 3.569896e-03 1.261507e-03 -3.618474e-04 3.803484e-03 | |
2221 | - Transition dipole moment: 39 -> 21 2.552552e-02 4.492556e-03 -8.532881e-04 2.593190e-02 6.487941e-02 1.141894e-02 -2.168843e-03 6.591232e-02 | |
2222 | - Transition dipole moment: 39 -> 22 -3.488716e-05 -1.823577e-04 4.961145e-05 1.921789e-04 -8.867433e-05 -4.635070e-04 1.260997e-04 4.884701e-04 | |
2223 | - Transition dipole moment: 39 -> 23 2.697281e-02 5.288460e-03 -8.647416e-04 2.749996e-02 6.855806e-02 1.344193e-02 -2.197954e-03 6.989795e-02 | |
2224 | - Transition dipole moment: 39 -> 24 5.414392e-04 6.095113e-05 2.110859e-05 5.452679e-04 1.376202e-03 1.549224e-04 5.365268e-05 1.385933e-03 | |
2225 | - Transition dipole moment: 39 -> 25 -1.364483e-03 -1.503654e-06 -3.810739e-05 1.365016e-03 -3.468171e-03 -3.821907e-06 -9.685933e-05 3.469526e-03 | |
2226 | - Transition dipole moment: 39 -> 26 4.992780e-03 6.160048e-04 -5.526413e-04 5.060902e-03 1.269038e-02 1.565728e-03 -1.404674e-03 1.286353e-02 | |
2227 | - Transition dipole moment: 39 -> 27 6.510821e-03 3.991444e-03 -1.092510e-03 7.714661e-03 1.654886e-02 1.014524e-02 -2.776884e-03 1.960872e-02 | |
2228 | - Transition dipole moment: 39 -> 28 5.099365e-03 6.762432e-04 -2.982666e-04 5.152649e-03 1.296130e-02 1.718839e-03 -7.581182e-04 1.309673e-02 | |
2229 | - Transition dipole moment: 39 -> 29 1.400955e-02 2.239189e-04 -2.442455e-04 1.401347e-02 3.560874e-02 5.691452e-04 -6.208103e-04 3.561870e-02 | |
2230 | - Transition dipole moment: 39 -> 30 3.294884e-03 4.602822e-04 -1.183827e-04 3.328984e-03 8.374761e-03 1.169921e-03 -3.008988e-04 8.461435e-03 | |
2231 | - Transition dipole moment: 39 -> 31 -7.295738e-03 -2.665432e-03 7.051609e-04 7.799332e-03 -1.854392e-02 -6.774855e-03 1.792341e-03 1.982393e-02 | |
2232 | - Transition dipole moment: 39 -> 32 -3.567505e-03 -9.338304e-04 2.140190e-04 3.693905e-03 -9.067695e-03 -2.373561e-03 5.439823e-04 9.388972e-03 | |
2233 | - Transition dipole moment: 39 -> 33 -8.301620e-03 -1.662823e-03 4.117983e-04 8.476523e-03 -2.110062e-02 -4.226475e-03 1.046687e-03 2.154518e-02 | |
2234 | - Transition dipole moment: 39 -> 34 1.127543e-03 4.218368e-04 -9.464443e-05 1.207583e-03 2.865929e-03 1.072202e-03 -2.405622e-04 3.069371e-03 | |
2235 | - Transition dipole moment: 39 -> 35 -2.628808e-04 -3.192793e-04 7.821909e-05 4.209083e-04 -6.681764e-04 -8.115271e-04 1.988131e-04 1.069842e-03 | |
2236 | - Transition dipole moment: 39 -> 36 1.596436e-03 3.112353e-04 -5.004941e-05 1.627262e-03 4.057736e-03 7.910814e-04 -1.272129e-04 4.136087e-03 | |
2237 | - Transition dipole moment: 39 -> 37 -2.973497e-03 -4.814324e-04 1.275121e-05 3.012246e-03 -7.557877e-03 -1.223679e-03 3.241036e-05 7.656366e-03 | |
2238 | - Transition dipole moment: 39 -> 38 1.794479e-03 2.615426e-04 -1.728668e-05 1.813521e-03 4.561113e-03 6.647751e-04 -4.393837e-05 4.609513e-03 | |
2239 | 1459 | Transition dipole moment: 39 -> 40 -5.554247e-03 -5.697165e-03 1.477910e-03 8.092686e-03 -1.411749e-02 -1.448075e-02 3.756474e-03 2.056956e-02 |
2240 | 1460 | Transition dipole moment: 39 -> 41 7.356455e-03 1.022929e-03 -4.993704e-04 7.444003e-03 1.869825e-02 2.600027e-03 -1.269273e-03 1.892077e-02 |
2241 | 1461 | Transition dipole moment: 39 -> 42 -1.125572e-03 -2.047853e-04 3.752009e-05 1.144665e-03 -2.860919e-03 -5.205124e-04 9.536657e-05 2.909448e-03 |
@@ -2246,46 +1466,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
2246 | 1466 | Transition dipole moment: 39 -> 47 -9.481928e-04 -8.073732e-05 7.340651e-05 9.544509e-04 -2.410066e-03 -2.052138e-04 1.865808e-04 2.425973e-03 |
2247 | 1467 | Transition dipole moment: 39 -> 48 -1.100800e-04 -1.002003e-04 4.495396e-05 1.554946e-04 -2.797955e-04 -2.546837e-04 1.142616e-04 3.952278e-04 |
2248 | 1468 | Transition dipole moment: 39 -> 49 2.291868e-04 9.378955e-05 -8.539434e-07 2.476364e-04 5.825347e-04 2.383893e-04 -2.170508e-06 6.294290e-04 |
2249 | - Transition dipole moment: 40 -> 0 1.163201e-02 -5.954609e-02 -2.680067e-02 6.632734e-02 2.956563e-02 -1.513511e-01 -6.812053e-02 1.685873e-01 | |
2250 | - Transition dipole moment: 40 -> 1 7.312725e-04 -3.356199e-04 7.452236e-05 8.080555e-04 1.858710e-03 -8.530609e-04 1.894170e-04 2.053873e-03 | |
2251 | - Transition dipole moment: 40 -> 2 7.140562e-03 -6.894986e-04 1.713616e-04 7.175820e-03 1.814950e-02 -1.752531e-03 4.355577e-04 1.823912e-02 | |
2252 | - Transition dipole moment: 40 -> 3 2.642479e-04 -1.884974e-04 3.635960e-05 3.266195e-04 6.716514e-04 -4.791128e-04 9.241691e-05 8.301841e-04 | |
2253 | - Transition dipole moment: 40 -> 4 1.150578e-02 -2.012417e-03 8.941334e-04 1.171462e-02 2.924478e-02 -5.115055e-03 2.272661e-03 2.977560e-02 | |
2254 | - Transition dipole moment: 40 -> 5 -6.140624e-04 2.126529e-05 -1.152823e-05 6.145387e-04 -1.560791e-03 5.405098e-05 -2.930185e-05 1.562002e-03 | |
2255 | - Transition dipole moment: 40 -> 6 -1.944482e-03 4.731907e-04 -2.911945e-04 2.022304e-03 -4.942381e-03 1.202731e-03 -7.401429e-04 5.140185e-03 | |
2256 | - Transition dipole moment: 40 -> 7 1.814838e-03 6.465970e-04 8.988305e-05 1.928680e-03 4.612860e-03 1.643486e-03 2.284600e-04 4.902216e-03 | |
2257 | - Transition dipole moment: 40 -> 8 -3.228087e-04 3.764086e-04 -2.188937e-04 5.420363e-04 -8.204981e-04 9.567355e-04 -5.563724e-04 1.377719e-03 | |
2258 | - Transition dipole moment: 40 -> 9 -1.207561e-02 2.218525e-03 -4.577989e-04 1.228624e-02 -3.069313e-02 5.638929e-03 -1.163609e-03 3.122851e-02 | |
2259 | - Transition dipole moment: 40 -> 10 -1.232486e-03 2.493023e-04 -1.053292e-05 1.257491e-03 -3.132666e-03 6.336633e-04 -2.677202e-05 3.196224e-03 | |
2260 | - Transition dipole moment: 40 -> 11 -5.058832e-03 -2.426799e-03 1.165912e-04 5.612016e-03 -1.285827e-02 -6.168310e-03 2.963453e-04 1.426433e-02 | |
2261 | - Transition dipole moment: 40 -> 12 4.236715e-04 5.123464e-04 -4.659086e-05 6.664586e-04 1.076866e-03 1.302255e-03 -1.184222e-04 1.693969e-03 | |
2262 | - Transition dipole moment: 40 -> 13 1.102219e-03 1.446603e-03 -6.545543e-05 1.819844e-03 2.801562e-03 3.676899e-03 -1.663711e-04 4.625583e-03 | |
2263 | - Transition dipole moment: 40 -> 14 -2.185523e-03 -3.592581e-04 2.112115e-05 2.214955e-03 -5.555047e-03 -9.131431e-04 5.368461e-05 5.629855e-03 | |
2264 | - Transition dipole moment: 40 -> 15 1.905212e-03 -7.006031e-04 1.096174e-04 2.032903e-03 4.842567e-03 -1.780756e-03 2.786197e-04 5.167125e-03 | |
2265 | - Transition dipole moment: 40 -> 16 -1.707034e-02 3.254058e-03 -2.934788e-04 1.738020e-02 -4.338848e-02 8.270992e-03 -7.459488e-04 4.417608e-02 | |
2266 | - Transition dipole moment: 40 -> 17 -1.382532e-02 2.195210e-03 -1.035852e-05 1.399852e-02 -3.514046e-02 5.579668e-03 -2.632873e-05 3.558068e-02 | |
2267 | - Transition dipole moment: 40 -> 18 3.778386e-04 -6.125843e-05 -4.368655e-05 3.852572e-04 9.603700e-04 -1.557034e-04 -1.110402e-04 9.792262e-04 | |
2268 | - Transition dipole moment: 40 -> 19 6.314404e-03 -1.724603e-03 2.267223e-04 6.549607e-03 1.604962e-02 -4.383505e-03 5.762708e-04 1.664744e-02 | |
2269 | - Transition dipole moment: 40 -> 20 -6.552523e-03 1.471106e-03 -9.425916e-05 6.716293e-03 -1.665486e-02 3.739180e-03 -2.395829e-04 1.707112e-02 | |
2270 | - Transition dipole moment: 40 -> 21 -9.675633e-04 -2.196245e-04 -1.044382e-05 9.922312e-04 -2.459301e-03 -5.582299e-04 -2.654554e-05 2.522001e-03 | |
2271 | - Transition dipole moment: 40 -> 22 1.951222e-02 -3.408086e-03 1.855283e-03 1.989431e-02 4.959512e-02 -8.662492e-03 4.715661e-03 5.056631e-02 | |
2272 | - Transition dipole moment: 40 -> 23 3.363979e-04 -9.688293e-05 1.054786e-04 3.656167e-04 8.550383e-04 -2.462519e-04 2.680998e-04 9.293051e-04 | |
2273 | - Transition dipole moment: 40 -> 24 1.142344e-02 -1.865162e-03 5.344554e-04 1.158704e-02 2.903549e-02 -4.740769e-03 1.358450e-03 2.945132e-02 | |
2274 | - Transition dipole moment: 40 -> 25 -7.740518e-03 -1.889421e-03 6.245878e-06 7.967783e-03 -1.967444e-02 -4.802430e-03 1.587544e-05 2.025209e-02 | |
2275 | - Transition dipole moment: 40 -> 26 -7.507714e-04 -1.913681e-04 -3.528316e-04 8.513340e-04 -1.908271e-03 -4.864092e-04 -8.968088e-04 2.163876e-03 | |
2276 | - Transition dipole moment: 40 -> 27 3.329771e-03 9.056639e-04 -6.587025e-05 3.451368e-03 8.463435e-03 2.301969e-03 -1.674255e-04 8.772504e-03 | |
2277 | - Transition dipole moment: 40 -> 28 -6.309286e-03 -1.308589e-04 -6.446144e-04 6.343480e-03 -1.603661e-02 -3.326103e-04 -1.638447e-03 1.612352e-02 | |
2278 | - Transition dipole moment: 40 -> 29 7.450222e-03 -1.176955e-03 5.346872e-04 7.561542e-03 1.893658e-02 -2.991521e-03 1.359040e-03 1.921953e-02 | |
2279 | - Transition dipole moment: 40 -> 30 2.620557e-04 3.556834e-03 -5.656721e-04 3.611056e-03 6.660794e-04 9.040573e-03 -1.437795e-03 9.178392e-03 | |
2280 | - Transition dipole moment: 40 -> 31 -1.332101e-04 6.682231e-04 -1.873206e-04 7.066513e-04 -3.385863e-04 1.698454e-03 -4.761216e-04 1.796129e-03 | |
2281 | - Transition dipole moment: 40 -> 32 -5.940027e-03 1.584961e-03 -6.738711e-04 6.184668e-03 -1.509805e-02 4.028571e-03 -1.712810e-03 1.571986e-02 | |
2282 | - Transition dipole moment: 40 -> 33 2.006319e-03 -2.170240e-04 1.338523e-04 2.022457e-03 5.099555e-03 -5.516200e-04 3.402187e-04 5.140573e-03 | |
2283 | - Transition dipole moment: 40 -> 34 -6.372634e-03 1.854665e-03 -7.881612e-04 6.683670e-03 -1.619762e-02 4.714089e-03 -2.003306e-03 1.698820e-02 | |
2284 | - Transition dipole moment: 40 -> 35 7.005567e-03 1.646497e-03 -1.100896e-04 7.197294e-03 1.780638e-02 4.184979e-03 -2.798198e-04 1.829370e-02 | |
2285 | - Transition dipole moment: 40 -> 36 8.149319e-03 -1.200684e-03 7.257714e-04 8.269207e-03 2.071351e-02 -3.051834e-03 1.844727e-03 2.101823e-02 | |
2286 | - Transition dipole moment: 40 -> 37 -8.698021e-03 -1.407292e-04 -8.732097e-05 8.699598e-03 -2.210817e-02 -3.576980e-04 -2.219478e-04 2.211218e-02 | |
2287 | - Transition dipole moment: 40 -> 38 4.941526e-03 1.197167e-04 2.211081e-04 4.947918e-03 1.256011e-02 3.042896e-04 5.620009e-04 1.257636e-02 | |
2288 | - Transition dipole moment: 40 -> 39 -5.554247e-03 -5.697165e-03 1.477910e-03 8.092686e-03 -1.411749e-02 -1.448075e-02 3.756474e-03 2.056956e-02 | |
2289 | 1469 | Transition dipole moment: 40 -> 41 -1.020493e-01 1.837864e-02 -4.701892e-04 1.036921e-01 -2.593835e-01 4.671385e-02 -1.195102e-03 2.635591e-01 |
2290 | 1470 | Transition dipole moment: 40 -> 42 -3.889184e-03 8.561513e-04 -4.491060e-04 4.007548e-03 -9.885321e-03 2.176120e-03 -1.141514e-03 1.018617e-02 |
2291 | 1471 | Transition dipole moment: 40 -> 43 -1.561375e-03 -2.916595e-04 -2.904557e-05 1.588648e-03 -3.968621e-03 -7.413246e-04 -7.382650e-05 4.037941e-03 |
@@ -2295,47 +1475,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
2295 | 1475 | Transition dipole moment: 40 -> 47 1.711872e-02 -1.953368e-03 5.667520e-04 1.723912e-02 4.351145e-02 -4.964968e-03 1.440540e-03 4.381749e-02 |
2296 | 1476 | Transition dipole moment: 40 -> 48 6.242249e-03 -1.026322e-03 2.686230e-05 6.326114e-03 1.586622e-02 -2.608650e-03 6.827718e-05 1.607938e-02 |
2297 | 1477 | Transition dipole moment: 40 -> 49 -1.474115e-04 -2.721529e-04 2.335060e-05 3.103911e-04 -3.746827e-04 -6.917439e-04 5.935132e-05 7.889355e-04 |
2298 | - Transition dipole moment: 41 -> 0 -3.803145e-02 3.269522e-01 -1.427148e-02 3.294660e-01 -9.666631e-02 8.310299e-01 -3.627450e-02 8.374192e-01 | |
2299 | - Transition dipole moment: 41 -> 1 -3.882265e-04 8.994288e-05 -6.618086e-06 3.985641e-04 -9.867735e-04 2.286120e-04 -1.682150e-05 1.013049e-03 | |
2300 | - Transition dipole moment: 41 -> 2 1.179532e-02 -2.294590e-03 -8.492409e-04 1.204641e-02 2.998073e-02 -5.832268e-03 -2.158555e-03 3.061893e-02 | |
2301 | - Transition dipole moment: 41 -> 3 1.355117e-03 -1.552858e-04 -2.562606e-05 1.364226e-03 3.444366e-03 -3.946972e-04 -6.513496e-05 3.467518e-03 | |
2302 | - Transition dipole moment: 41 -> 4 -6.519394e-03 6.272242e-04 8.061525e-05 6.549992e-03 -1.657065e-02 1.594245e-03 2.049036e-04 1.664842e-02 | |
2303 | - Transition dipole moment: 41 -> 5 -1.682552e-03 3.297425e-04 1.533904e-04 1.721406e-03 -4.276621e-03 8.381219e-04 3.898796e-04 4.375379e-03 | |
2304 | - Transition dipole moment: 41 -> 6 8.750543e-04 -8.850417e-04 -6.749797e-05 1.246425e-03 2.224167e-03 -2.249552e-03 -1.715627e-04 3.168096e-03 | |
2305 | - Transition dipole moment: 41 -> 7 1.028445e-03 5.760639e-04 2.723555e-04 1.209845e-03 2.614047e-03 1.464209e-03 6.922588e-04 3.075121e-03 | |
2306 | - Transition dipole moment: 41 -> 8 -2.425446e-03 -6.113337e-04 -1.731177e-05 2.501363e-03 -6.164871e-03 -1.553856e-03 -4.400215e-05 6.357833e-03 | |
2307 | - Transition dipole moment: 41 -> 9 -4.205409e-03 -1.343601e-03 -1.162505e-04 4.416360e-03 -1.068908e-02 -3.415093e-03 -2.954794e-04 1.122527e-02 | |
2308 | - Transition dipole moment: 41 -> 10 -1.375718e-03 8.091165e-08 -9.820397e-05 1.379218e-03 -3.496726e-03 2.056570e-07 -2.496097e-04 3.505624e-03 | |
2309 | - Transition dipole moment: 41 -> 11 1.603034e-02 -2.368255e-03 -3.096192e-05 1.620436e-02 4.074506e-02 -6.019504e-03 -7.869738e-05 4.118738e-02 | |
2310 | - Transition dipole moment: 41 -> 12 -1.837680e-03 -1.713238e-04 -2.688719e-06 1.845651e-03 -4.670918e-03 -4.354618e-04 -6.834043e-06 4.691177e-03 | |
2311 | - Transition dipole moment: 41 -> 13 9.783351e-03 -1.583704e-03 3.781277e-04 9.917916e-03 2.486680e-02 -4.025376e-03 9.611049e-04 2.520883e-02 | |
2312 | - Transition dipole moment: 41 -> 14 -4.856357e-03 1.135393e-03 -1.636180e-04 4.989999e-03 -1.234363e-02 2.885881e-03 -4.158756e-04 1.268332e-02 | |
2313 | - Transition dipole moment: 41 -> 15 4.859546e-04 1.409111e-05 6.055914e-06 4.861965e-04 1.235174e-03 3.581602e-05 1.539260e-05 1.235789e-03 | |
2314 | - Transition dipole moment: 41 -> 16 -1.482593e-02 3.113263e-03 3.969831e-04 1.515448e-02 -3.768377e-02 7.913126e-03 1.009031e-03 3.851886e-02 | |
2315 | - Transition dipole moment: 41 -> 17 1.893340e-02 -2.488624e-03 -6.665870e-04 1.910788e-02 4.812391e-02 -6.325451e-03 -1.694295e-03 4.856740e-02 | |
2316 | - Transition dipole moment: 41 -> 18 7.105239e-04 -3.529337e-04 2.992628e-05 7.939156e-04 1.805972e-03 -8.970681e-04 7.606502e-05 2.017933e-03 | |
2317 | - Transition dipole moment: 41 -> 19 2.778295e-05 7.066210e-04 4.244219e-05 7.084394e-04 7.061723e-05 1.796052e-03 1.078773e-04 1.800674e-03 | |
2318 | - Transition dipole moment: 41 -> 20 2.082304e-03 -6.464649e-04 4.882951e-04 2.234354e-03 5.292689e-03 -1.643150e-03 1.241123e-03 5.679163e-03 | |
2319 | - Transition dipole moment: 41 -> 21 1.056463e-03 -4.379240e-04 -1.083974e-04 1.148756e-03 2.685261e-03 -1.113092e-03 -2.755189e-04 2.919848e-03 | |
2320 | - Transition dipole moment: 41 -> 22 -6.682757e-03 1.267373e-03 3.171070e-04 6.809261e-03 -1.698588e-02 3.221340e-03 8.060057e-04 1.730742e-02 | |
2321 | - Transition dipole moment: 41 -> 23 -1.428319e-03 6.243484e-04 1.270253e-04 1.563983e-03 -3.630426e-03 1.586936e-03 3.228663e-04 3.975249e-03 | |
2322 | - Transition dipole moment: 41 -> 24 1.228628e-02 -1.981663e-03 -2.041942e-03 1.261148e-02 3.122863e-02 -5.036886e-03 -5.190100e-03 3.205518e-02 | |
2323 | - Transition dipole moment: 41 -> 25 6.731424e-03 -2.523200e-03 -3.659368e-04 7.198092e-03 1.710958e-02 -6.413336e-03 -9.301188e-04 1.829573e-02 | |
2324 | - Transition dipole moment: 41 -> 26 -2.604089e-03 -1.344141e-03 -2.860668e-04 2.944458e-03 -6.618936e-03 -3.416467e-03 -7.271095e-04 7.484066e-03 | |
2325 | - Transition dipole moment: 41 -> 27 1.486140e-03 1.966248e-04 3.854435e-04 1.547851e-03 3.777393e-03 4.997706e-04 9.796998e-04 3.934244e-03 | |
2326 | - Transition dipole moment: 41 -> 28 -5.582302e-03 -7.216310e-04 -4.201854e-04 5.644414e-03 -1.418880e-02 -1.834203e-03 -1.068005e-03 1.434667e-02 | |
2327 | - Transition dipole moment: 41 -> 29 4.194510e-03 1.185164e-03 2.737876e-04 4.367320e-03 1.066138e-02 3.012387e-03 6.958988e-04 1.110062e-02 | |
2328 | - Transition dipole moment: 41 -> 30 1.724239e-03 -4.666237e-04 7.892336e-04 1.952851e-03 4.382580e-03 -1.186039e-03 2.006032e-03 4.963654e-03 | |
2329 | - Transition dipole moment: 41 -> 31 -2.776831e-03 3.789461e-04 1.834680e-04 2.808567e-03 -7.058002e-03 9.631851e-04 4.663293e-04 7.138668e-03 | |
2330 | - Transition dipole moment: 41 -> 32 3.399368e-04 -2.119768e-03 -2.109374e-05 2.146956e-03 8.640334e-04 -5.387914e-03 -5.361494e-05 5.457018e-03 | |
2331 | - Transition dipole moment: 41 -> 33 -9.068516e-04 6.830070e-04 5.471751e-05 1.136606e-03 -2.304987e-03 1.736031e-03 1.390781e-04 2.888964e-03 | |
2332 | - Transition dipole moment: 41 -> 34 3.404195e-03 -2.765499e-05 -1.390526e-04 3.407146e-03 8.652601e-03 -7.029199e-05 -3.534365e-04 8.660102e-03 | |
2333 | - Transition dipole moment: 41 -> 35 -1.758593e-03 1.722231e-03 2.693696e-04 2.476144e-03 -4.469898e-03 4.377476e-03 6.846694e-04 6.293732e-03 | |
2334 | - Transition dipole moment: 41 -> 36 -1.809074e-03 1.399159e-03 6.490871e-05 2.287926e-03 -4.598208e-03 3.556308e-03 1.649815e-04 5.815330e-03 | |
2335 | - Transition dipole moment: 41 -> 37 -1.158732e-02 1.773797e-03 7.763931e-04 1.174798e-02 -2.945203e-02 4.508543e-03 1.973395e-03 2.986040e-02 | |
2336 | - Transition dipole moment: 41 -> 38 -1.176668e-03 -7.379269e-04 -2.460708e-04 1.410544e-03 -2.990793e-03 -1.875624e-03 -6.254498e-04 3.585247e-03 | |
2337 | - Transition dipole moment: 41 -> 39 7.356455e-03 1.022929e-03 -4.993704e-04 7.444003e-03 1.869825e-02 2.600027e-03 -1.269273e-03 1.892077e-02 | |
2338 | - Transition dipole moment: 41 -> 40 -1.020493e-01 1.837864e-02 -4.701892e-04 1.036921e-01 -2.593835e-01 4.671385e-02 -1.195102e-03 2.635591e-01 | |
2339 | 1478 | Transition dipole moment: 41 -> 42 4.206172e-03 -1.084038e-03 -1.393195e-04 4.345852e-03 1.069103e-02 -2.755350e-03 -3.541150e-04 1.104606e-02 |
2340 | 1479 | Transition dipole moment: 41 -> 43 3.525502e-04 -5.977344e-04 -1.996843e-04 7.221163e-04 8.960935e-04 -1.519290e-03 -5.075469e-04 1.835437e-03 |
2341 | 1480 | Transition dipole moment: 41 -> 44 -2.384905e-04 3.040798e-04 2.860044e-05 3.875051e-04 -6.061826e-04 7.728938e-04 7.269508e-05 9.849399e-04 |
@@ -2344,48 +1483,6 @@ SCF iter=8: RMS density=0.000000782384958 | ||
2344 | 1483 | Transition dipole moment: 41 -> 47 2.587600e-03 -3.289804e-04 4.209517e-05 2.608768e-03 6.577024e-03 -8.361850e-04 1.069953e-04 6.630829e-03 |
2345 | 1484 | Transition dipole moment: 41 -> 48 -9.235905e-03 2.490005e-03 3.377996e-04 9.571634e-03 -2.347533e-02 6.328962e-03 8.586010e-04 2.432867e-02 |
2346 | 1485 | Transition dipole moment: 41 -> 49 1.182703e-03 -5.023447e-04 -1.930715e-04 1.299389e-03 3.006132e-03 -1.276833e-03 -4.907389e-04 3.302719e-03 |
2347 | - Transition dipole moment: 42 -> 0 6.199483e-02 5.626048e-03 3.523589e-03 6.234924e-02 1.575752e-01 1.429999e-02 8.956072e-03 1.584760e-01 | |
2348 | - Transition dipole moment: 42 -> 1 2.217981e-04 7.052916e-05 7.182714e-05 2.435732e-04 5.637548e-04 1.792673e-04 1.825664e-04 6.191015e-04 | |
2349 | - Transition dipole moment: 42 -> 2 2.639256e-03 1.095733e-03 2.124201e-05 2.857754e-03 6.708321e-03 2.785076e-03 5.399183e-05 7.263686e-03 | |
2350 | - Transition dipole moment: 42 -> 3 -7.056595e-04 -2.239838e-04 -1.003300e-05 7.404220e-04 -1.793608e-03 -5.693100e-04 -2.550134e-05 1.881965e-03 | |
2351 | - Transition dipole moment: 42 -> 4 -7.818941e-05 -1.025681e-04 -2.265540e-04 2.606923e-04 -1.987377e-04 -2.607020e-04 -5.758429e-04 6.626140e-04 | |
2352 | - Transition dipole moment: 42 -> 5 1.962955e-04 -1.952043e-04 -2.698181e-05 2.781450e-04 4.989335e-04 -4.961599e-04 -6.858093e-05 7.069743e-04 | |
2353 | - Transition dipole moment: 42 -> 6 -3.576642e-03 8.744305e-04 5.529308e-04 3.723268e-03 -9.090919e-03 2.222581e-03 1.405410e-03 9.463606e-03 | |
2354 | - Transition dipole moment: 42 -> 7 5.798463e-04 2.739585e-05 8.520446e-06 5.805557e-04 1.473823e-03 6.963333e-05 2.165682e-05 1.475626e-03 | |
2355 | - Transition dipole moment: 42 -> 8 -8.388526e-04 1.901997e-04 -4.631496e-05 8.613911e-04 -2.132151e-03 4.834394e-04 -1.177209e-04 2.189438e-03 | |
2356 | - Transition dipole moment: 42 -> 9 2.161660e-03 -3.211006e-03 -1.292957e-03 4.081062e-03 5.494392e-03 -8.161564e-03 -3.286371e-03 1.037303e-02 | |
2357 | - Transition dipole moment: 42 -> 10 4.796699e-03 1.748445e-03 7.624265e-05 5.105995e-03 1.219199e-02 4.444104e-03 1.937895e-04 1.297815e-02 | |
2358 | - Transition dipole moment: 42 -> 11 -1.844623e-02 -5.481796e-03 2.723207e-04 1.924546e-02 -4.688564e-02 -1.393334e-02 6.921703e-04 4.891708e-02 | |
2359 | - Transition dipole moment: 42 -> 12 2.203175e-03 4.941015e-04 3.664512e-04 2.287445e-03 5.599913e-03 1.255881e-03 9.314261e-04 5.814105e-03 | |
2360 | - Transition dipole moment: 42 -> 13 2.369636e-02 8.861800e-04 -1.744484e-07 2.371293e-02 6.023016e-02 2.252445e-03 -4.434037e-07 6.027226e-02 | |
2361 | - Transition dipole moment: 42 -> 14 -9.500430e-03 -8.208096e-04 -1.472381e-04 9.536958e-03 -2.414769e-02 -2.086290e-03 -3.742420e-04 2.424054e-02 | |
2362 | - Transition dipole moment: 42 -> 15 -1.981662e-03 -8.219228e-06 4.166584e-05 1.982117e-03 -5.036883e-03 -2.089120e-05 1.059040e-04 5.038040e-03 | |
2363 | - Transition dipole moment: 42 -> 16 5.035025e-03 -8.779549e-04 -9.399384e-05 5.111860e-03 1.279776e-02 -2.231539e-03 -2.389086e-04 1.299306e-02 | |
2364 | - Transition dipole moment: 42 -> 17 -1.510393e-03 -6.221390e-04 -1.223944e-04 1.638086e-03 -3.839038e-03 -1.581320e-03 -3.110955e-04 4.163600e-03 | |
2365 | - Transition dipole moment: 42 -> 18 -1.943486e-03 1.286531e-04 9.646824e-05 1.950127e-03 -4.939850e-03 3.270035e-04 2.451979e-04 4.956730e-03 | |
2366 | - Transition dipole moment: 42 -> 19 1.276962e-02 -2.974982e-03 -8.746823e-04 1.314073e-02 3.245714e-02 -7.561652e-03 -2.223221e-03 3.340041e-02 | |
2367 | - Transition dipole moment: 42 -> 20 -8.446662e-04 9.256150e-04 4.326592e-06 1.253093e-03 -2.146928e-03 2.352679e-03 1.099710e-05 3.185046e-03 | |
2368 | - Transition dipole moment: 42 -> 21 2.450417e-04 -3.356325e-05 -2.061306e-05 2.481871e-04 6.228341e-04 -8.530930e-05 -5.239317e-05 6.308289e-04 | |
2369 | - Transition dipole moment: 42 -> 22 -2.257701e-03 2.528084e-04 1.134132e-05 2.271839e-03 -5.738504e-03 6.425749e-04 2.882678e-05 5.774440e-03 | |
2370 | - Transition dipole moment: 42 -> 23 -2.947696e-04 -5.069934e-05 1.907953e-05 2.997058e-04 -7.492298e-04 -1.288649e-04 4.849535e-05 7.617763e-04 | |
2371 | - Transition dipole moment: 42 -> 24 3.562171e-04 4.252043e-04 -2.645943e-05 5.553282e-04 9.054136e-04 1.080762e-03 -6.725317e-05 1.411504e-03 | |
2372 | - Transition dipole moment: 42 -> 25 -2.952315e-02 -3.391858e-03 -1.634308e-04 2.971780e-02 -7.504037e-02 -8.621245e-03 -4.153997e-04 7.553513e-02 | |
2373 | - Transition dipole moment: 42 -> 26 2.022437e-03 -8.012737e-04 -1.932297e-05 2.175468e-03 5.140522e-03 -2.036635e-03 -4.911409e-05 5.529490e-03 | |
2374 | - Transition dipole moment: 42 -> 27 2.891257e-03 2.950323e-04 3.493066e-05 2.906481e-03 7.348844e-03 7.498974e-04 8.878491e-05 7.387539e-03 | |
2375 | - Transition dipole moment: 42 -> 28 -2.083650e-02 -2.113379e-03 -1.307143e-03 2.098416e-02 -5.296112e-02 -5.371674e-03 -3.322427e-03 5.333642e-02 | |
2376 | - Transition dipole moment: 42 -> 29 1.009594e-02 -1.482297e-04 1.840804e-04 1.009871e-02 2.566133e-02 -3.767625e-04 4.678858e-04 2.566836e-02 | |
2377 | - Transition dipole moment: 42 -> 30 5.017605e-03 7.261458e-03 -5.242804e-04 8.841946e-03 1.275348e-02 1.845679e-02 -1.332588e-03 2.247399e-02 | |
2378 | - Transition dipole moment: 42 -> 31 -4.172407e-03 -9.087110e-04 -1.148602e-04 4.271760e-03 -1.060520e-02 -2.309714e-03 -2.919455e-04 1.085773e-02 | |
2379 | - Transition dipole moment: 42 -> 32 2.981140e-03 -6.556049e-04 6.185906e-04 3.114429e-03 7.577304e-03 -1.666382e-03 1.572301e-03 7.916091e-03 | |
2380 | - Transition dipole moment: 42 -> 33 -1.722330e-05 9.834795e-06 -1.170582e-04 1.187265e-04 -4.377727e-05 2.499756e-05 -2.975323e-04 3.017728e-04 | |
2381 | - Transition dipole moment: 42 -> 34 -1.252297e-03 1.787761e-04 -2.923127e-04 1.298327e-03 -3.183021e-03 4.544037e-04 -7.429849e-04 3.300020e-03 | |
2382 | - Transition dipole moment: 42 -> 35 3.255224e-02 2.148772e-03 1.506113e-04 3.262344e-02 8.273957e-02 5.461635e-03 3.828159e-04 8.292052e-02 | |
2383 | - Transition dipole moment: 42 -> 36 2.557259e-02 1.898152e-03 7.722758e-04 2.565456e-02 6.499904e-02 4.824622e-03 1.962930e-03 6.520740e-02 | |
2384 | - Transition dipole moment: 42 -> 37 -1.864510e-02 -1.414574e-03 -7.815981e-05 1.869885e-02 -4.739114e-02 -3.595490e-03 -1.986625e-04 4.752775e-02 | |
2385 | - Transition dipole moment: 42 -> 38 4.236308e-03 5.853746e-04 1.105420e-04 4.277989e-03 1.076762e-02 1.487874e-03 2.809699e-04 1.087357e-02 | |
2386 | - Transition dipole moment: 42 -> 39 -1.125572e-03 -2.047853e-04 3.752009e-05 1.144665e-03 -2.860919e-03 -5.205124e-04 9.536657e-05 2.909448e-03 | |
2387 | - Transition dipole moment: 42 -> 40 -3.889184e-03 8.561513e-04 -4.491060e-04 4.007548e-03 -9.885321e-03 2.176120e-03 -1.141514e-03 1.018617e-02 | |
2388 | - Transition dipole moment: 42 -> 41 4.206172e-03 -1.084038e-03 -1.393195e-04 4.345852e-03 1.069103e-02 -2.755350e-03 -3.541150e-04 1.104606e-02 | |
2389 | 1486 | Transition dipole moment: 42 -> 43 -5.479845e-03 -3.202427e-04 4.176332e-05 5.489354e-03 -1.392838e-02 -8.139759e-04 1.061518e-04 1.395255e-02 |
2390 | 1487 | Transition dipole moment: 42 -> 44 -3.393691e-03 -1.352055e-03 -7.102238e-04 3.721507e-03 -8.625904e-03 -3.436582e-03 -1.805209e-03 9.459128e-03 |
2391 | 1488 | Transition dipole moment: 42 -> 45 7.615539e-05 3.749974e-05 2.738287e-06 8.493157e-05 1.935677e-04 9.531486e-05 6.960032e-06 2.158746e-04 |
@@ -2393,349 +1490,27 @@ SCF iter=8: RMS density=0.000000782384958 | ||
2393 | 1490 | Transition dipole moment: 42 -> 47 -8.587071e-04 -1.570060e-05 2.382026e-05 8.591809e-04 -2.182616e-03 -3.990695e-05 6.054507e-05 2.183821e-03 |
2394 | 1491 | Transition dipole moment: 42 -> 48 -6.380070e-04 3.580482e-04 -7.220430e-06 7.316444e-04 -1.621652e-03 9.100679e-04 -1.835251e-05 1.859655e-03 |
2395 | 1492 | Transition dipole moment: 42 -> 49 -3.255097e-03 -2.486037e-04 -1.398083e-05 3.264606e-03 -8.273633e-03 -6.318878e-04 -3.553574e-05 8.297804e-03 |
2396 | - Transition dipole moment: 43 -> 0 7.485530e-01 4.779575e-03 3.680996e-03 7.485773e-01 1.902632e+00 1.214847e-02 9.356160e-03 1.902694e+00 | |
2397 | - Transition dipole moment: 43 -> 1 5.798987e-04 2.083457e-04 2.588095e-05 6.167336e-04 1.473956e-03 5.295620e-04 6.578283e-05 1.567581e-03 | |
2398 | - Transition dipole moment: 43 -> 2 5.769466e-04 1.614659e-04 1.454352e-04 6.165144e-04 1.466452e-03 4.104055e-04 3.696594e-04 1.567024e-03 | |
2399 | - Transition dipole moment: 43 -> 3 -6.417624e-04 -1.038408e-04 -7.936884e-05 6.549361e-04 -1.631198e-03 -2.639371e-04 -2.017355e-04 1.664682e-03 | |
2400 | - Transition dipole moment: 43 -> 4 -3.863407e-03 -1.127161e-03 -3.633981e-05 4.024640e-03 -9.819802e-03 -2.864959e-03 -9.236661e-05 1.022962e-02 | |
2401 | - Transition dipole moment: 43 -> 5 2.480682e-04 1.473540e-04 -4.023149e-05 2.913239e-04 6.305265e-04 3.745367e-04 -1.022583e-04 7.404716e-04 | |
2402 | - Transition dipole moment: 43 -> 6 -9.581814e-03 -8.581529e-04 -4.812669e-05 9.620286e-03 -2.435455e-02 -2.181208e-03 -1.223259e-04 2.445233e-02 | |
2403 | - Transition dipole moment: 43 -> 7 -1.096940e-03 1.112420e-04 -1.574818e-06 1.102567e-03 -2.788143e-03 2.827491e-04 -4.002788e-06 2.802447e-03 | |
2404 | - Transition dipole moment: 43 -> 8 -7.303181e-04 -1.310958e-04 2.136300e-05 7.422985e-04 -1.856284e-03 -3.332123e-04 5.429935e-05 1.886735e-03 | |
2405 | - Transition dipole moment: 43 -> 9 -1.195129e-02 -4.719712e-03 -2.559237e-04 1.285203e-02 -3.037716e-02 -1.199631e-02 -6.504934e-04 3.266660e-02 | |
2406 | - Transition dipole moment: 43 -> 10 8.385994e-04 7.085816e-05 3.443007e-04 9.092924e-04 2.131507e-03 1.801035e-04 8.751252e-04 2.311191e-03 | |
2407 | - Transition dipole moment: 43 -> 11 -8.786566e-04 2.180166e-03 -8.417595e-04 2.496742e-03 -2.233323e-03 5.541431e-03 -2.139540e-03 6.346086e-03 | |
2408 | - Transition dipole moment: 43 -> 12 2.364282e-03 7.577760e-04 5.258445e-05 2.483308e-03 6.009407e-03 1.926075e-03 1.336564e-04 6.311941e-03 | |
2409 | - Transition dipole moment: 43 -> 13 -6.363154e-03 -9.431797e-04 -1.457180e-03 6.595657e-03 -1.617353e-02 -2.397324e-03 -3.703783e-03 1.676449e-02 | |
2410 | - Transition dipole moment: 43 -> 14 5.108168e-03 5.336223e-04 6.346430e-04 5.175027e-03 1.298367e-02 1.356333e-03 1.613102e-03 1.315361e-02 | |
2411 | - Transition dipole moment: 43 -> 15 -6.262884e-04 5.572699e-05 7.251979e-05 6.329311e-04 -1.591867e-03 1.416439e-04 1.843270e-04 1.608751e-03 | |
2412 | - Transition dipole moment: 43 -> 16 6.796484e-03 4.764843e-04 -1.514025e-04 6.814848e-03 1.727494e-02 1.211103e-03 -3.848268e-04 1.732162e-02 | |
2413 | - Transition dipole moment: 43 -> 17 6.282237e-03 8.687073e-04 2.391416e-04 6.346522e-03 1.596786e-02 2.208034e-03 6.078374e-04 1.613125e-02 | |
2414 | - Transition dipole moment: 43 -> 18 -9.811379e-04 7.604919e-05 -2.201665e-05 9.843271e-04 -2.493804e-03 1.932978e-04 -5.596076e-05 2.501910e-03 | |
2415 | - Transition dipole moment: 43 -> 19 1.159161e-02 -6.196857e-05 -1.137644e-04 1.159233e-02 2.946293e-02 -1.575084e-04 -2.891603e-04 2.946477e-02 | |
2416 | - Transition dipole moment: 43 -> 20 -7.275471e-04 -4.305697e-04 1.627606e-04 8.609332e-04 -1.849241e-03 -1.094399e-03 4.136963e-04 2.188274e-03 | |
2417 | - Transition dipole moment: 43 -> 21 8.418532e-05 -2.552180e-05 -2.163852e-05 9.059115e-05 2.139778e-04 -6.486996e-05 -5.499965e-05 2.302598e-04 | |
2418 | - Transition dipole moment: 43 -> 22 -3.755787e-04 -1.565681e-05 7.382742e-06 3.759774e-04 -9.546261e-04 -3.979566e-05 1.876506e-05 9.556394e-04 | |
2419 | - Transition dipole moment: 43 -> 23 -1.653991e-04 -5.770071e-05 2.200984e-05 1.765521e-04 -4.204026e-04 -1.466606e-04 5.594345e-05 4.487509e-04 | |
2420 | - Transition dipole moment: 43 -> 24 -2.150223e-03 8.078351e-04 -1.048094e-04 2.299357e-03 -5.465323e-03 2.053312e-03 -2.663989e-04 5.844383e-03 | |
2421 | - Transition dipole moment: 43 -> 25 -3.667006e-02 -4.213379e-04 -6.331084e-04 3.667794e-02 -9.320600e-02 -1.070934e-03 -1.609201e-03 9.322605e-02 | |
2422 | - Transition dipole moment: 43 -> 26 -6.894924e-04 -7.684130e-04 3.069192e-06 1.032409e-03 -1.752515e-03 -1.953111e-03 7.801109e-06 2.624122e-03 | |
2423 | - Transition dipole moment: 43 -> 27 2.233107e-03 1.434322e-04 8.869885e-05 2.239466e-03 5.675993e-03 3.645683e-04 2.254500e-04 5.692156e-03 | |
2424 | - Transition dipole moment: 43 -> 28 -9.442920e-03 -7.367846e-03 -4.608228e-04 1.198609e-02 -2.400151e-02 -1.872720e-02 -1.171295e-03 3.046560e-02 | |
2425 | - Transition dipole moment: 43 -> 29 4.340319e-03 2.727763e-03 -1.183544e-04 5.127677e-03 1.103199e-02 6.933284e-03 -3.008269e-04 1.303326e-02 | |
2426 | - Transition dipole moment: 43 -> 30 -2.044487e-02 2.527630e-03 6.170105e-04 2.060977e-02 -5.196570e-02 6.424596e-03 1.568285e-03 5.238481e-02 | |
2427 | - Transition dipole moment: 43 -> 31 -1.604629e-03 -8.286854e-05 -2.975768e-04 1.634091e-03 -4.078561e-03 -2.106308e-04 -7.563648e-04 4.153446e-03 | |
2428 | - Transition dipole moment: 43 -> 32 -3.153133e-02 -1.963509e-03 2.050361e-05 3.159241e-02 -8.014466e-02 -4.990743e-03 5.211499e-05 8.029991e-02 | |
2429 | - Transition dipole moment: 43 -> 33 6.092266e-03 2.681449e-04 -5.912351e-05 6.098451e-03 1.548500e-02 6.815566e-04 -1.502770e-04 1.550072e-02 | |
2430 | - Transition dipole moment: 43 -> 34 8.328450e-03 -2.720653e-04 -1.246872e-04 8.333825e-03 2.116881e-02 -6.915210e-04 -3.169234e-04 2.118248e-02 | |
2431 | - Transition dipole moment: 43 -> 35 -4.017974e-03 -7.491776e-03 -2.623112e-03 8.896715e-03 -1.021267e-02 -1.904220e-02 -6.667287e-03 2.261320e-02 | |
2432 | - Transition dipole moment: 43 -> 36 1.411935e-02 9.298193e-04 -3.421930e-05 1.414998e-02 3.588782e-02 2.363366e-03 -8.697680e-05 3.596566e-02 | |
2433 | - Transition dipole moment: 43 -> 37 4.487410e-03 4.196681e-03 1.645972e-03 6.360676e-03 1.140586e-02 1.066690e-02 4.183644e-03 1.616723e-02 | |
2434 | - Transition dipole moment: 43 -> 38 1.795419e-04 -1.679243e-04 -7.289603e-05 2.564131e-04 4.563500e-04 -4.268210e-04 -1.852833e-04 6.517372e-04 | |
2435 | - Transition dipole moment: 43 -> 39 1.092026e-04 8.137920e-05 -4.399696e-06 1.362613e-04 2.775653e-04 2.068453e-04 -1.118291e-05 3.463416e-04 | |
2436 | - Transition dipole moment: 43 -> 40 -1.561375e-03 -2.916595e-04 -2.904557e-05 1.588648e-03 -3.968621e-03 -7.413246e-04 -7.382650e-05 4.037941e-03 | |
2437 | - Transition dipole moment: 43 -> 41 3.525502e-04 -5.977344e-04 -1.996843e-04 7.221163e-04 8.960935e-04 -1.519290e-03 -5.075469e-04 1.835437e-03 | |
2438 | - Transition dipole moment: 43 -> 42 -5.479845e-03 -3.202427e-04 4.176332e-05 5.489354e-03 -1.392838e-02 -8.139759e-04 1.061518e-04 1.395255e-02 | |
2439 | 1493 | Transition dipole moment: 43 -> 44 1.682102e-03 4.556453e-04 1.603992e-04 1.750088e-03 4.275478e-03 1.158135e-03 4.076942e-04 4.448281e-03 |
2440 | 1494 | Transition dipole moment: 43 -> 45 3.867397e-03 6.173351e-04 1.458989e-04 3.919075e-03 9.829944e-03 1.569110e-03 3.708382e-04 9.961297e-03 |
2441 | 1495 | Transition dipole moment: 43 -> 46 1.754530e-03 3.125340e-05 5.799715e-05 1.755766e-03 4.459571e-03 7.943823e-05 1.474141e-04 4.462714e-03 |
2442 | 1496 | Transition dipole moment: 43 -> 47 4.808519e-03 -8.757375e-04 2.955014e-06 4.887615e-03 1.222204e-02 -2.225903e-03 7.510898e-06 1.242308e-02 |
2443 | 1497 | Transition dipole moment: 43 -> 48 -3.296018e-03 5.658596e-04 -4.179710e-04 3.370257e-03 -8.377644e-03 1.438272e-03 -1.062376e-03 8.566341e-03 |
2444 | 1498 | Transition dipole moment: 43 -> 49 -1.869902e-02 -7.805021e-04 -5.673508e-04 1.872390e-02 -4.752818e-02 -1.983839e-03 -1.442062e-03 4.759142e-02 |
2445 | - Transition dipole moment: 44 -> 0 5.872506e-02 3.712258e-03 1.107634e-03 5.885270e-02 1.492642e-01 9.435619e-03 2.815325e-03 1.495887e-01 | |
2446 | - Transition dipole moment: 44 -> 1 -2.577368e-04 -6.296712e-05 -6.386579e-05 2.728955e-04 -6.551016e-04 -1.600465e-04 -1.623307e-04 6.936312e-04 | |
2447 | - Transition dipole moment: 44 -> 2 -2.061259e-03 -7.853243e-04 -1.557802e-05 2.205848e-03 -5.239198e-03 -1.996096e-03 -3.959540e-05 5.606707e-03 | |
2448 | - Transition dipole moment: 44 -> 3 6.481892e-04 2.165001e-04 3.811913e-05 6.844520e-04 1.647533e-03 5.502885e-04 9.688919e-05 1.739704e-03 | |
2449 | - Transition dipole moment: 44 -> 4 -3.083542e-04 1.784087e-04 2.291783e-04 4.235973e-04 -7.837584e-04 4.534698e-04 5.825131e-04 1.076677e-03 | |
2450 | - Transition dipole moment: 44 -> 5 -4.254573e-04 1.021108e-04 -3.063361e-06 4.375498e-04 -1.081405e-03 2.595397e-04 -7.786288e-06 1.112141e-03 | |
2451 | - Transition dipole moment: 44 -> 6 4.342398e-03 -1.810797e-04 -1.678259e-04 4.349411e-03 1.103728e-02 -4.602587e-04 -4.265709e-04 1.105510e-02 | |
2452 | - Transition dipole moment: 44 -> 7 -6.791500e-04 -1.699228e-05 -1.302797e-06 6.793638e-04 -1.726228e-03 -4.319007e-05 -3.311380e-06 1.726771e-03 | |
2453 | - Transition dipole moment: 44 -> 8 6.054089e-04 -2.229065e-04 4.445172e-05 6.466709e-04 1.538796e-03 -5.665720e-04 1.129850e-04 1.643674e-03 | |
2454 | - Transition dipole moment: 44 -> 9 -3.679701e-03 1.614052e-03 7.600865e-04 4.089388e-03 -9.352869e-03 4.102512e-03 1.931948e-03 1.039419e-02 | |
2455 | - Transition dipole moment: 44 -> 10 -3.463220e-03 -1.237862e-03 6.042067e-06 3.677802e-03 -8.802628e-03 -3.146331e-03 1.535741e-05 9.348043e-03 | |
2456 | - Transition dipole moment: 44 -> 11 1.431031e-02 4.320896e-03 -2.792920e-04 1.495102e-02 3.637319e-02 1.098262e-02 -7.098896e-04 3.800172e-02 | |
2457 | - Transition dipole moment: 44 -> 12 -1.469925e-03 -2.552459e-04 -2.406444e-04 1.511205e-03 -3.736177e-03 -6.487704e-04 -6.116572e-04 3.841100e-03 | |
2458 | - Transition dipole moment: 44 -> 13 -1.866380e-02 -8.419670e-04 -1.097363e-04 1.868311e-02 -4.743867e-02 -2.140067e-03 -2.789220e-04 4.748773e-02 | |
2459 | - Transition dipole moment: 44 -> 14 8.284997e-03 8.890933e-04 2.537154e-04 8.336428e-03 2.105837e-02 2.259850e-03 6.448804e-04 2.118909e-02 | |
2460 | - Transition dipole moment: 44 -> 15 1.284508e-03 -3.360359e-05 -7.362791e-05 1.287055e-03 3.264894e-03 -8.541183e-05 -1.871435e-04 3.271368e-03 | |
2461 | - Transition dipole moment: 44 -> 16 -1.023354e-03 1.303565e-03 3.716409e-04 1.698427e-03 -2.601106e-03 3.313334e-03 9.446172e-04 4.316971e-03 | |
2462 | - Transition dipole moment: 44 -> 17 3.871044e-03 1.002511e-03 3.814477e-04 4.016903e-03 9.839214e-03 2.548130e-03 9.695437e-04 1.020995e-02 | |
2463 | - Transition dipole moment: 44 -> 18 1.019765e-03 -1.977985e-04 -1.418277e-04 1.048408e-03 2.591984e-03 -5.027536e-04 -3.604902e-04 2.664789e-03 | |
2464 | - Transition dipole moment: 44 -> 19 -3.562164e-03 4.169589e-03 1.624183e-03 5.719480e-03 -9.054120e-03 1.059804e-02 4.128262e-03 1.453747e-02 | |
2465 | - Transition dipole moment: 44 -> 20 3.937640e-04 -8.539922e-04 2.781245e-05 9.408115e-04 1.000849e-03 -2.170632e-03 7.069222e-05 2.391305e-03 | |
2466 | - Transition dipole moment: 44 -> 21 -2.141501e-04 5.175237e-05 4.465071e-05 2.247939e-04 -5.443155e-04 1.315414e-04 1.134908e-04 5.713691e-04 | |
2467 | - Transition dipole moment: 44 -> 22 9.216557e-04 -4.778896e-05 -5.813187e-05 9.247228e-04 2.342616e-03 -1.214675e-04 -1.477565e-04 2.350411e-03 | |
2468 | - Transition dipole moment: 44 -> 23 2.301050e-05 -4.187891e-05 -2.830145e-05 5.553646e-05 5.848688e-05 -1.064456e-04 -7.193514e-05 1.411596e-04 | |
2469 | - Transition dipole moment: 44 -> 24 -5.500633e-04 -1.206789e-04 -2.247856e-05 5.635941e-04 -1.398122e-03 -3.067351e-04 -5.713480e-05 1.432514e-03 | |
2470 | - Transition dipole moment: 44 -> 25 1.270822e-02 1.932721e-03 1.651982e-05 1.285436e-02 3.230109e-02 4.912487e-03 4.198921e-05 3.267254e-02 | |
2471 | - Transition dipole moment: 44 -> 26 -1.313465e-03 3.586989e-04 1.226084e-06 1.361565e-03 -3.338497e-03 9.117218e-04 3.116394e-06 3.460752e-03 | |
2472 | - Transition dipole moment: 44 -> 27 -1.596801e-03 -1.986686e-04 1.464719e-05 1.609179e-03 -4.058664e-03 -5.049654e-04 3.722945e-05 4.090126e-03 | |
2473 | - Transition dipole moment: 44 -> 28 1.109019e-02 7.877612e-05 5.097828e-04 1.110218e-02 2.818845e-02 2.002290e-04 1.295739e-03 2.821892e-02 | |
2474 | - Transition dipole moment: 44 -> 29 -5.411401e-03 5.700032e-04 -3.455833e-05 5.441448e-03 -1.375441e-02 1.448804e-03 -8.783854e-05 1.383078e-02 | |
2475 | - Transition dipole moment: 44 -> 30 -5.752980e-03 -4.034884e-03 2.988028e-04 7.033232e-03 -1.462262e-02 -1.025565e-02 7.594812e-04 1.787670e-02 | |
2476 | - Transition dipole moment: 44 -> 31 2.177166e-03 4.663897e-04 2.574294e-05 2.226709e-03 5.533806e-03 1.185445e-03 6.543205e-05 5.659732e-03 | |
2477 | - Transition dipole moment: 44 -> 32 -9.969000e-03 -2.502271e-03 -1.673791e-03 1.041364e-02 -2.533868e-02 -6.360139e-03 -4.254353e-03 2.646884e-02 | |
2478 | - Transition dipole moment: 44 -> 33 1.570151e-03 5.318627e-04 3.158818e-04 1.687611e-03 3.990926e-03 1.351860e-03 8.028916e-04 4.289481e-03 | |
2479 | - Transition dipole moment: 44 -> 34 3.371210e-03 8.077596e-04 6.415920e-04 3.525503e-03 8.568762e-03 2.053120e-03 1.630764e-03 8.960936e-03 | |
2480 | - Transition dipole moment: 44 -> 35 -2.001924e-02 -2.244372e-03 -3.908535e-04 2.014845e-02 -5.088384e-02 -5.704626e-03 -9.934506e-04 5.121226e-02 | |
2481 | - Transition dipole moment: 44 -> 36 2.668963e-03 1.419446e-03 8.046008e-04 3.128190e-03 6.783829e-03 3.607872e-03 2.045092e-03 7.951067e-03 | |
2482 | - Transition dipole moment: 44 -> 37 1.202427e-02 1.359075e-03 2.182546e-04 1.210280e-02 3.056266e-02 3.454424e-03 5.547480e-04 3.076227e-02 | |
2483 | - Transition dipole moment: 44 -> 38 -6.587214e-04 -5.088033e-05 6.473304e-06 6.607152e-04 -1.674303e-03 -1.293249e-04 1.645350e-05 1.679371e-03 | |
2484 | - Transition dipole moment: 44 -> 39 3.021267e-04 8.184131e-05 -1.580104e-05 3.134138e-04 7.679297e-04 2.080199e-04 -4.016225e-05 7.966187e-04 | |
2485 | - Transition dipole moment: 44 -> 40 1.444364e-04 -1.512535e-04 4.403133e-05 2.137248e-04 3.671209e-04 -3.844482e-04 1.119165e-04 5.432343e-04 | |
2486 | - Transition dipole moment: 44 -> 41 -2.384905e-04 3.040798e-04 2.860044e-05 3.875051e-04 -6.061826e-04 7.728938e-04 7.269508e-05 9.849399e-04 | |
2487 | - Transition dipole moment: 44 -> 42 -3.393691e-03 -1.352055e-03 -7.102238e-04 3.721507e-03 -8.625904e-03 -3.436582e-03 -1.805209e-03 9.459128e-03 | |
2488 | - Transition dipole moment: 44 -> 43 1.682102e-03 4.556453e-04 1.603992e-04 1.750088e-03 4.275478e-03 1.158135e-03 4.076942e-04 4.448281e-03 | |
2489 | 1499 | Transition dipole moment: 44 -> 45 -1.837820e-04 -4.642490e-05 -1.474083e-05 1.901273e-04 -4.671273e-04 -1.180003e-04 -3.746747e-05 4.832555e-04 |
2490 | 1500 | Transition dipole moment: 44 -> 46 -3.158554e-04 -6.166064e-05 -8.741148e-06 3.219364e-04 -8.028244e-04 -1.567258e-04 -2.221779e-05 8.182809e-04 |
2491 | 1501 | Transition dipole moment: 44 -> 47 1.794225e-04 2.134425e-05 -4.995208e-06 1.807567e-04 4.560467e-04 5.425167e-05 -1.269656e-05 4.594377e-04 |
2492 | 1502 | Transition dipole moment: 44 -> 48 -3.389610e-04 -7.031489e-05 -1.349338e-05 3.464402e-04 -8.615530e-04 -1.787227e-04 -3.429677e-05 8.805633e-04 |
2493 | 1503 | Transition dipole moment: 44 -> 49 2.799950e-04 8.339985e-05 -5.818853e-05 2.978903e-04 7.116763e-04 2.119813e-04 -1.479005e-04 7.571617e-04 |
2494 | - Transition dipole moment: 45 -> 0 8.886857e-03 -2.111761e-03 -1.481331e-02 1.740316e-02 2.258814e-02 -5.367563e-03 -3.765168e-02 4.423442e-02 | |
2495 | - Transition dipole moment: 45 -> 1 -1.272023e-02 -2.489339e-03 -4.379927e-04 1.296892e-02 -3.233161e-02 -6.327269e-03 -1.113267e-03 3.296371e-02 | |
2496 | - Transition dipole moment: 45 -> 2 -6.398609e-04 -5.924008e-06 -8.411445e-05 6.453931e-04 -1.626364e-03 -1.505733e-05 -2.137977e-04 1.640426e-03 | |
2497 | - Transition dipole moment: 45 -> 3 7.326028e-03 1.570553e-03 8.844355e-04 7.544504e-03 1.862091e-02 3.991949e-03 2.248011e-03 1.917622e-02 | |
2498 | - Transition dipole moment: 45 -> 4 1.054406e-03 2.276169e-04 1.818938e-05 1.078848e-03 2.680033e-03 5.785445e-04 4.623279e-05 2.742158e-03 | |
2499 | - Transition dipole moment: 45 -> 5 -2.191754e-05 -3.895206e-06 -3.391940e-06 2.251792e-05 -5.570884e-05 -9.900628e-06 -8.621453e-06 5.723484e-05 | |
2500 | - Transition dipole moment: 45 -> 6 -6.085697e-04 -3.959937e-05 -1.161317e-05 6.099673e-04 -1.546830e-03 -1.006516e-04 -2.951773e-05 1.550382e-03 | |
2501 | - Transition dipole moment: 45 -> 7 6.669822e-04 5.017947e-04 2.086211e-04 8.603406e-04 1.695300e-03 1.275435e-03 5.302621e-04 2.186768e-03 | |
2502 | - Transition dipole moment: 45 -> 8 -2.314723e-03 -3.779984e-04 -5.253565e-05 2.345972e-03 -5.883440e-03 -9.607764e-04 -1.335323e-04 5.962867e-03 | |
2503 | - Transition dipole moment: 45 -> 9 -3.332233e-04 -2.552831e-04 -7.283630e-05 4.260426e-04 -8.469692e-04 -6.488650e-04 -1.851314e-04 1.082893e-03 | |
2504 | - Transition dipole moment: 45 -> 10 1.660785e-03 1.183491e-03 5.268287e-04 2.106278e-03 4.221296e-03 3.008135e-03 1.339065e-03 5.353626e-03 | |
2505 | - Transition dipole moment: 45 -> 11 -5.467197e-04 1.727485e-04 -1.604296e-05 5.735868e-04 -1.389623e-03 4.390829e-04 -4.077715e-05 1.457913e-03 | |
2506 | - Transition dipole moment: 45 -> 12 5.124452e-03 1.138003e-03 1.895000e-04 5.252711e-03 1.302506e-02 2.892517e-03 4.816610e-04 1.335106e-02 | |
2507 | - Transition dipole moment: 45 -> 13 7.418930e-05 -1.748661e-05 -2.401796e-05 7.991680e-05 1.885704e-04 -4.444654e-05 -6.104757e-05 2.031283e-04 | |
2508 | - Transition dipole moment: 45 -> 14 8.197949e-04 3.116312e-04 1.969376e-04 8.988671e-04 2.083711e-03 7.920876e-04 5.005655e-04 2.284693e-03 | |
2509 | - Transition dipole moment: 45 -> 15 -2.423319e-03 -5.360678e-04 -1.681741e-04 2.487595e-03 -6.159465e-03 -1.362549e-03 -4.274560e-04 6.322836e-03 | |
2510 | - Transition dipole moment: 45 -> 16 -1.201805e-05 -9.141610e-05 -4.377859e-05 1.020681e-04 -3.054683e-05 -2.323566e-04 -1.112741e-04 2.594314e-04 | |
2511 | - Transition dipole moment: 45 -> 17 -3.159132e-04 -1.217001e-04 -3.159922e-05 3.400155e-04 -8.029713e-04 -3.093308e-04 -8.031723e-05 8.642334e-04 | |
2512 | - Transition dipole moment: 45 -> 18 7.008745e-03 1.431754e-03 2.640705e-04 7.158363e-03 1.781446e-02 3.639155e-03 6.712003e-04 1.819475e-02 | |
2513 | - Transition dipole moment: 45 -> 19 -2.676297e-04 -3.303703e-04 -8.973436e-05 4.345371e-04 -6.802470e-04 -8.397177e-04 -2.280820e-04 1.104483e-03 | |
2514 | - Transition dipole moment: 45 -> 20 2.742735e-04 -3.963280e-05 6.222552e-05 2.840224e-04 6.971338e-04 -1.007366e-04 1.581615e-04 7.219131e-04 | |
2515 | - Transition dipole moment: 45 -> 21 2.630386e-03 1.221965e-03 9.565491e-04 3.054033e-03 6.685776e-03 3.105925e-03 2.431306e-03 7.762578e-03 | |
2516 | - Transition dipole moment: 45 -> 22 1.135078e-03 4.433959e-04 5.681308e-05 1.219930e-03 2.885082e-03 1.127000e-03 1.444045e-04 3.100755e-03 | |
2517 | - Transition dipole moment: 45 -> 23 -1.094717e-02 -2.177320e-03 -3.309787e-04 1.116650e-02 -2.782493e-02 -5.534196e-03 -8.412641e-04 2.838242e-02 | |
2518 | - Transition dipole moment: 45 -> 24 -2.214331e-03 -3.146943e-04 -1.084307e-04 2.239208e-03 -5.628270e-03 -7.998733e-04 -2.756033e-04 5.691501e-03 | |
2519 | - Transition dipole moment: 45 -> 25 -1.243691e-03 -2.874371e-05 -1.431812e-05 1.244105e-03 -3.161148e-03 -7.305924e-05 -3.639304e-05 3.162201e-03 | |
2520 | - Transition dipole moment: 45 -> 26 3.032775e-04 -1.063179e-04 -4.503848e-05 3.245138e-04 7.708547e-04 -2.702333e-04 -1.144764e-04 8.248320e-04 | |
2521 | - Transition dipole moment: 45 -> 27 6.414916e-04 -6.169346e-04 1.686442e-04 9.058480e-04 1.630509e-03 -1.568092e-03 4.286509e-04 2.302436e-03 | |
2522 | - Transition dipole moment: 45 -> 28 -2.335330e-03 -9.080442e-04 -1.580789e-04 2.510637e-03 -5.935818e-03 -2.308019e-03 -4.017967e-04 6.381405e-03 | |
2523 | - Transition dipole moment: 45 -> 29 -3.021155e-03 -1.088598e-03 -2.501085e-04 3.221021e-03 -7.679012e-03 -2.766941e-03 -6.357125e-04 8.187021e-03 | |
2524 | - Transition dipole moment: 45 -> 30 -8.099826e-04 1.195799e-04 4.164595e-05 8.198204e-04 -2.058771e-03 3.039418e-04 1.058535e-04 2.083776e-03 | |
2525 | - Transition dipole moment: 45 -> 31 -1.049150e-03 -1.851288e-04 -3.202284e-04 1.112446e-03 -2.666675e-03 -4.705504e-04 -8.139396e-04 2.827555e-03 | |
2526 | - Transition dipole moment: 45 -> 32 1.009532e-03 3.019497e-04 8.825033e-05 1.057410e-03 2.565974e-03 7.674798e-04 2.243100e-04 2.687669e-03 | |
2527 | - Transition dipole moment: 45 -> 33 2.154938e-04 -6.206135e-05 -8.485428e-06 2.244130e-04 5.477306e-04 -1.577443e-04 -2.156781e-05 5.704009e-04 | |
2528 | - Transition dipole moment: 45 -> 34 -3.712777e-04 -1.163776e-04 -3.175580e-05 3.903836e-04 -9.436941e-04 -2.958024e-04 -8.071522e-05 9.922563e-04 | |
2529 | - Transition dipole moment: 45 -> 35 -8.899898e-04 -3.496322e-04 -1.177852e-04 9.634303e-04 -2.262129e-03 -8.886766e-04 -2.993802e-04 2.448796e-03 | |
2530 | - Transition dipole moment: 45 -> 36 -5.348911e-04 -1.784639e-04 -5.034241e-05 5.661203e-04 -1.359558e-03 -4.536102e-04 -1.279577e-04 1.438935e-03 | |
2531 | - Transition dipole moment: 45 -> 37 1.217965e-03 3.005537e-04 9.986183e-05 1.258469e-03 3.095758e-03 7.639315e-04 2.538235e-04 3.198709e-03 | |
2532 | - Transition dipole moment: 45 -> 38 -8.320759e-04 3.451714e-04 2.820749e-04 9.439597e-04 -2.114926e-03 8.773384e-04 7.169629e-04 2.399307e-03 | |
2533 | - Transition dipole moment: 45 -> 39 8.257628e-03 1.929200e-03 2.618598e-04 8.484032e-03 2.098880e-02 4.903537e-03 6.655815e-04 2.156426e-02 | |
2534 | - Transition dipole moment: 45 -> 40 7.912311e-04 1.395505e-06 5.058655e-05 7.928477e-04 2.011109e-03 3.547021e-06 1.285782e-04 2.015218e-03 | |
2535 | - Transition dipole moment: 45 -> 41 3.063843e-04 -2.190716e-04 -4.739758e-05 3.796186e-04 7.787514e-04 -5.568247e-04 -1.204727e-04 9.648943e-04 | |
2536 | - Transition dipole moment: 45 -> 42 7.615539e-05 3.749974e-05 2.738287e-06 8.493157e-05 1.935677e-04 9.531486e-05 6.960032e-06 2.158746e-04 | |
2537 | - Transition dipole moment: 45 -> 43 3.867397e-03 6.173351e-04 1.458989e-04 3.919075e-03 9.829944e-03 1.569110e-03 3.708382e-04 9.961297e-03 | |
2538 | - Transition dipole moment: 45 -> 44 -1.837820e-04 -4.642490e-05 -1.474083e-05 1.901273e-04 -4.671273e-04 -1.180003e-04 -3.746747e-05 4.832555e-04 | |
2539 | 1504 | Transition dipole moment: 45 -> 46 -4.227186e-01 -7.947557e-02 -1.795454e-03 4.301286e-01 -1.074444e+00 -2.020068e-01 -4.563590e-03 1.093278e+00 |
2540 | 1505 | Transition dipole moment: 45 -> 47 1.001585e-01 1.625296e-02 1.735889e-03 1.014835e-01 2.545776e-01 4.131092e-02 4.412192e-03 2.579454e-01 |
2541 | 1506 | Transition dipole moment: 45 -> 48 -1.827289e-02 2.925715e-03 -2.026323e-03 1.861623e-02 -4.644505e-02 7.436428e-03 -5.150400e-03 4.731776e-02 |
2542 | 1507 | Transition dipole moment: 45 -> 49 -3.717943e-03 -4.948219e-04 -1.285498e-04 3.752929e-03 -9.450070e-03 -1.257712e-03 -3.267410e-04 9.538995e-03 |
2543 | - Transition dipole moment: 46 -> 0 7.720167e-03 -1.588778e-03 -5.974566e-02 6.026333e-02 1.962271e-02 -4.038270e-03 -1.518584e-01 1.531741e-01 | |
2544 | - Transition dipole moment: 46 -> 1 2.489518e-03 -3.851519e-05 -9.651836e-04 2.670349e-03 6.327724e-03 -9.789586e-05 -2.453253e-03 6.787350e-03 | |
2545 | - Transition dipole moment: 46 -> 2 -2.454917e-03 -6.328682e-05 4.452397e-05 2.456137e-03 -6.239779e-03 -1.608591e-04 1.131687e-04 6.242878e-03 | |
2546 | - Transition dipole moment: 46 -> 3 9.837341e-03 1.708747e-03 -2.578759e-04 9.987973e-03 2.500403e-02 4.343203e-03 -6.554554e-04 2.538690e-02 | |
2547 | - Transition dipole moment: 46 -> 4 9.099662e-04 -1.567339e-04 3.246009e-05 9.239359e-04 2.312904e-03 -3.983779e-04 8.250533e-05 2.348411e-03 | |
2548 | - Transition dipole moment: 46 -> 5 3.334844e-05 -4.355284e-06 -6.266403e-06 3.421045e-05 8.476330e-05 -1.107003e-05 -1.592761e-05 8.695431e-05 | |
2549 | - Transition dipole moment: 46 -> 6 -7.595420e-04 -2.242462e-05 3.086856e-05 7.604997e-04 -1.930564e-03 -5.699770e-05 7.846007e-05 1.932998e-03 | |
2550 | - Transition dipole moment: 46 -> 7 2.677916e-03 7.215267e-04 3.935897e-05 2.773695e-03 6.806585e-03 1.833938e-03 1.000406e-04 7.050031e-03 | |
2551 | - Transition dipole moment: 46 -> 8 -2.823940e-04 9.564332e-04 -4.736749e-04 1.104028e-03 -7.177740e-04 2.431011e-03 -1.203962e-03 2.806161e-03 | |
2552 | - Transition dipole moment: 46 -> 9 -1.539598e-04 -1.114333e-04 -3.597134e-05 1.934294e-04 -3.913269e-04 -2.832353e-04 -9.143004e-05 4.916487e-04 | |
2553 | - Transition dipole moment: 46 -> 10 -4.764321e-04 2.497719e-04 -4.038790e-05 5.394485e-04 -1.210970e-03 6.348569e-04 -1.026558e-04 1.371142e-03 | |
2554 | - Transition dipole moment: 46 -> 11 -1.382223e-04 1.038704e-04 5.859202e-05 1.825582e-04 -3.513261e-04 2.640124e-04 1.489261e-04 4.640168e-04 | |
2555 | - Transition dipole moment: 46 -> 12 1.398823e-03 3.563419e-05 7.236582e-04 1.575327e-03 3.555453e-03 9.057311e-05 1.839356e-03 4.004083e-03 | |
2556 | - Transition dipole moment: 46 -> 13 -3.546051e-04 -3.158866e-04 -1.868778e-05 4.752666e-04 -9.013165e-04 -8.029039e-04 -4.749962e-05 1.208008e-03 | |
2557 | - Transition dipole moment: 46 -> 14 5.249655e-04 1.832655e-04 -8.901651e-05 5.631154e-04 1.334329e-03 4.658145e-04 -2.262574e-04 1.431297e-03 | |
2558 | - Transition dipole moment: 46 -> 15 3.547270e-03 6.464531e-04 -3.942570e-05 3.605910e-03 9.016264e-03 1.643120e-03 -1.002101e-04 9.165310e-03 | |
2559 | - Transition dipole moment: 46 -> 16 8.824715e-04 6.712518e-05 3.408218e-05 8.856768e-04 2.243019e-03 1.706152e-04 8.662827e-05 2.251166e-03 | |
2560 | - Transition dipole moment: 46 -> 17 9.237040e-05 1.302877e-04 7.743550e-06 1.598973e-04 2.347822e-04 3.311584e-04 1.968214e-05 4.064185e-04 | |
2561 | - Transition dipole moment: 46 -> 18 4.257812e-04 1.873127e-04 6.528481e-04 8.016149e-04 1.082228e-03 4.761016e-04 1.659375e-03 2.037502e-03 | |
2562 | - Transition dipole moment: 46 -> 19 -9.996990e-05 -1.763074e-04 -9.394405e-05 2.233915e-04 -2.540982e-04 -4.481287e-04 -2.387820e-04 5.678046e-04 | |
2563 | - Transition dipole moment: 46 -> 20 1.043363e-03 4.760382e-05 -7.228819e-05 1.046947e-03 2.651965e-03 1.209969e-04 -1.837383e-04 2.661074e-03 | |
2564 | - Transition dipole moment: 46 -> 21 1.184265e-02 2.073248e-03 -2.807473e-04 1.202604e-02 3.010103e-02 5.269672e-03 -7.135887e-04 3.056715e-02 | |
2565 | - Transition dipole moment: 46 -> 22 1.544306e-03 1.649588e-04 -5.218088e-05 1.553967e-03 3.925234e-03 4.192835e-04 -1.326306e-04 3.949791e-03 | |
2566 | - Transition dipole moment: 46 -> 23 6.774344e-03 8.246849e-04 -8.859641e-04 6.881626e-03 1.721867e-02 2.096140e-03 -2.251897e-03 1.749135e-02 | |
2567 | - Transition dipole moment: 46 -> 24 -1.485379e-03 -6.212110e-06 -5.251221e-05 1.486320e-03 -3.775459e-03 -1.578961e-05 -1.334728e-04 3.777850e-03 | |
2568 | - Transition dipole moment: 46 -> 25 -8.588277e-04 9.863061e-05 -2.787406e-06 8.644772e-04 -2.182923e-03 2.506941e-04 -7.084880e-06 2.197282e-03 | |
2569 | - Transition dipole moment: 46 -> 26 1.282899e-03 -7.085851e-05 -1.769443e-04 1.296981e-03 3.260805e-03 -1.801044e-04 -4.497476e-04 3.296598e-03 | |
2570 | - Transition dipole moment: 46 -> 27 2.727934e-03 7.223878e-04 -2.242660e-04 2.830859e-03 6.933718e-03 1.836127e-03 -5.700274e-04 7.195328e-03 | |
2571 | - Transition dipole moment: 46 -> 28 8.178171e-04 -1.518497e-04 -2.532604e-04 8.694963e-04 2.078684e-03 -3.859636e-04 -6.437238e-04 2.210040e-03 | |
2572 | - Transition dipole moment: 46 -> 29 5.159217e-03 -4.944226e-04 -3.738064e-04 5.196317e-03 1.311342e-02 -1.256697e-03 -9.501212e-04 1.320772e-02 | |
2573 | - Transition dipole moment: 46 -> 30 4.471346e-04 5.395516e-05 -7.461146e-05 4.565166e-04 1.136503e-03 1.371404e-04 -1.896435e-04 1.160350e-03 | |
2574 | - Transition dipole moment: 46 -> 31 -1.717179e-03 -4.768450e-04 2.354520e-04 1.797643e-03 -4.364634e-03 -1.212019e-03 5.984594e-04 4.569155e-03 | |
2575 | - Transition dipole moment: 46 -> 32 4.082726e-04 -6.475027e-05 1.148579e-04 4.290355e-04 1.037726e-03 -1.645788e-04 2.919398e-04 1.090500e-03 | |
2576 | - Transition dipole moment: 46 -> 33 3.179983e-04 5.239378e-05 -1.630547e-05 3.226978e-04 8.082712e-04 1.331717e-04 -4.144437e-05 8.202163e-04 | |
2577 | - Transition dipole moment: 46 -> 34 -3.369509e-04 2.683212e-05 -4.385155e-05 3.408501e-04 -8.564438e-04 6.820047e-05 -1.114595e-04 8.663547e-04 | |
2578 | - Transition dipole moment: 46 -> 35 -9.040817e-04 -3.046408e-04 -3.693874e-05 9.547430e-04 -2.297947e-03 -7.743198e-04 -9.388892e-05 2.426715e-03 | |
2579 | - Transition dipole moment: 46 -> 36 -1.890855e-04 -9.474723e-06 -5.142579e-05 1.961828e-04 -4.806075e-04 -2.408235e-05 -1.307113e-04 4.986471e-04 | |
2580 | - Transition dipole moment: 46 -> 37 8.657080e-04 2.039317e-04 4.185686e-05 8.903878e-04 2.200411e-03 5.183429e-04 1.063895e-04 2.263141e-03 | |
2581 | - Transition dipole moment: 46 -> 38 1.951823e-03 4.945309e-04 6.191872e-05 2.014450e-03 4.961040e-03 1.256973e-03 1.573817e-04 5.120221e-03 | |
2582 | - Transition dipole moment: 46 -> 39 4.014660e-04 -3.701328e-04 -1.978290e-04 5.807836e-04 1.020425e-03 -9.407840e-04 -5.028314e-04 1.476205e-03 | |
2583 | - Transition dipole moment: 46 -> 40 3.759366e-03 -4.197225e-04 1.599574e-04 3.786104e-03 9.555358e-03 -1.066828e-03 4.065712e-04 9.623320e-03 | |
2584 | - Transition dipole moment: 46 -> 41 -1.550039e-04 -4.008840e-05 1.044097e-05 1.604441e-04 -3.939806e-04 -1.018946e-04 2.653831e-05 4.078082e-04 | |
2585 | - Transition dipole moment: 46 -> 42 -4.110496e-04 -2.839989e-05 3.149982e-05 4.132319e-04 -1.044784e-03 -7.218535e-05 8.006457e-05 1.050331e-03 | |
2586 | - Transition dipole moment: 46 -> 43 1.754530e-03 3.125340e-05 5.799715e-05 1.755766e-03 4.459571e-03 7.943823e-05 1.474141e-04 4.462714e-03 | |
2587 | - Transition dipole moment: 46 -> 44 -3.158554e-04 -6.166064e-05 -8.741148e-06 3.219364e-04 -8.028244e-04 -1.567258e-04 -2.221779e-05 8.182809e-04 | |
2588 | - Transition dipole moment: 46 -> 45 -4.227186e-01 -7.947557e-02 -1.795454e-03 4.301286e-01 -1.074444e+00 -2.020068e-01 -4.563590e-03 1.093278e+00 | |
2589 | 1508 | Transition dipole moment: 46 -> 47 -1.121163e-01 -1.490466e-03 8.263250e-03 1.124303e-01 -2.849712e-01 -3.788389e-03 2.100309e-02 2.857693e-01 |
2590 | 1509 | Transition dipole moment: 46 -> 48 -8.298182e-02 3.655448e-03 1.313837e-03 8.307268e-02 -2.109188e-01 9.291224e-03 3.339440e-03 2.111497e-01 |
2591 | 1510 | Transition dipole moment: 46 -> 49 -2.156399e-03 2.126453e-05 -4.873291e-05 2.157054e-03 -5.481020e-03 5.404906e-05 -1.238667e-04 5.482686e-03 |
2592 | - Transition dipole moment: 47 -> 0 3.807997e-03 6.882146e-03 2.101270e-02 2.243654e-02 9.678966e-03 1.749267e-02 5.340895e-02 5.702800e-02 | |
2593 | - Transition dipole moment: 47 -> 1 4.549280e-04 1.006283e-04 2.130325e-04 5.123167e-04 1.156312e-03 2.557716e-04 5.414748e-04 1.302179e-03 | |
2594 | - Transition dipole moment: 47 -> 2 -6.078374e-03 1.167728e-03 -6.257570e-05 6.189841e-03 -1.544969e-02 2.968068e-03 -1.590516e-04 1.573301e-02 | |
2595 | - Transition dipole moment: 47 -> 3 -2.692752e-03 -2.844525e-04 2.673542e-05 2.707867e-03 -6.844295e-03 -7.230063e-04 6.795466e-05 6.882713e-03 | |
2596 | - Transition dipole moment: 47 -> 4 5.711446e-03 -3.305068e-04 -1.776778e-04 5.723759e-03 1.451705e-02 -8.400646e-04 -4.516121e-04 1.454835e-02 | |
2597 | - Transition dipole moment: 47 -> 5 1.903176e-04 -1.131221e-05 -1.921890e-06 1.906631e-04 4.837391e-04 -2.875278e-05 -4.884957e-06 4.846174e-04 | |
2598 | - Transition dipole moment: 47 -> 6 -1.696666e-03 1.369078e-04 9.177833e-05 1.704653e-03 -4.312496e-03 3.479851e-04 2.332773e-04 4.332797e-03 | |
2599 | - Transition dipole moment: 47 -> 7 -1.056067e-03 -4.852977e-04 -3.867813e-05 1.162879e-03 -2.684255e-03 -1.233504e-03 -9.831001e-05 2.955744e-03 | |
2600 | - Transition dipole moment: 47 -> 8 -2.273788e-05 -3.170490e-04 1.960707e-04 3.734713e-04 -5.779393e-05 -8.058582e-04 4.983621e-04 9.492694e-04 | |
2601 | - Transition dipole moment: 47 -> 9 -3.745495e-03 2.369887e-04 -3.225792e-05 3.753124e-03 -9.520101e-03 6.023653e-04 -8.199148e-05 9.539491e-03 | |
2602 | - Transition dipole moment: 47 -> 10 1.261056e-04 5.435230e-05 1.206627e-05 1.378492e-04 3.205286e-04 1.381498e-04 3.066941e-05 3.503778e-04 | |
2603 | - Transition dipole moment: 47 -> 11 1.118450e-03 1.015506e-03 -7.230976e-06 1.510707e-03 2.842817e-03 2.581159e-03 -1.837931e-05 3.839834e-03 | |
2604 | - Transition dipole moment: 47 -> 12 -1.538895e-03 -1.069760e-04 -1.502994e-04 1.549914e-03 -3.911483e-03 -2.719060e-04 -3.820229e-04 3.939489e-03 | |
2605 | - Transition dipole moment: 47 -> 13 -4.428596e-04 -4.462178e-04 2.763673e-05 6.292843e-04 -1.125637e-03 -1.134173e-03 7.024559e-05 1.599482e-03 | |
2606 | - Transition dipole moment: 47 -> 14 4.940355e-04 2.289117e-04 8.261848e-06 5.445548e-04 1.255713e-03 5.818355e-04 2.099953e-05 1.384120e-03 | |
2607 | - Transition dipole moment: 47 -> 15 -5.646990e-04 -1.514343e-04 -8.387533e-06 5.847116e-04 -1.435322e-03 -3.849076e-04 -2.131899e-05 1.486189e-03 | |
2608 | - Transition dipole moment: 47 -> 16 2.916309e-03 2.826148e-04 1.649475e-04 2.934611e-03 7.412521e-03 7.183353e-04 4.192547e-04 7.459038e-03 | |
2609 | - Transition dipole moment: 47 -> 17 -1.433852e-05 6.075433e-04 3.639971e-05 6.088016e-04 -3.644488e-05 1.544221e-03 9.251886e-05 1.547420e-03 | |
2610 | - Transition dipole moment: 47 -> 18 -9.103197e-04 -5.463561e-05 -1.409933e-04 9.227925e-04 -2.313802e-03 -1.388699e-04 -3.583693e-04 2.345505e-03 | |
2611 | - Transition dipole moment: 47 -> 19 2.810821e-05 -3.160753e-04 -1.747310e-04 3.622493e-04 7.144397e-05 -8.033833e-04 -4.441219e-04 9.207461e-04 | |
2612 | - Transition dipole moment: 47 -> 20 2.354589e-03 -7.946272e-04 1.378083e-05 2.485098e-03 5.984770e-03 -2.019741e-03 3.502738e-05 6.316491e-03 | |
2613 | - Transition dipole moment: 47 -> 21 -3.463722e-03 -2.365069e-04 2.400602e-05 3.471870e-03 -8.803904e-03 -6.011408e-04 6.101724e-05 8.824614e-03 | |
2614 | - Transition dipole moment: 47 -> 22 4.986259e-03 6.611700e-05 -4.254834e-04 5.004817e-03 1.267381e-02 1.680527e-04 -1.081471e-03 1.272098e-02 | |
2615 | - Transition dipole moment: 47 -> 23 -4.291661e-05 -3.116906e-04 1.906536e-04 3.678881e-04 -1.090832e-04 -7.922386e-04 4.845932e-04 9.350785e-04 | |
2616 | - Transition dipole moment: 47 -> 24 -5.258027e-03 1.273206e-03 -1.133031e-04 5.411168e-03 -1.336457e-02 3.236167e-03 -2.879878e-04 1.375382e-02 | |
2617 | - Transition dipole moment: 47 -> 25 -4.055491e-04 5.157296e-04 -2.267426e-05 6.564764e-04 -1.030803e-03 1.310854e-03 -5.763223e-05 1.668597e-03 | |
2618 | - Transition dipole moment: 47 -> 26 -1.039459e-03 1.710635e-04 1.028927e-04 1.058454e-03 -2.642042e-03 4.348001e-04 2.615273e-04 2.690323e-03 | |
2619 | - Transition dipole moment: 47 -> 27 -5.860822e-04 -4.582343e-04 6.588279e-05 7.468679e-04 -1.489673e-03 -1.164716e-03 1.674574e-04 1.898349e-03 | |
2620 | - Transition dipole moment: 47 -> 28 -4.675584e-03 6.300288e-04 6.161382e-05 4.718243e-03 -1.188415e-02 1.601374e-03 1.566067e-04 1.199258e-02 | |
2621 | - Transition dipole moment: 47 -> 29 1.612986e-03 -7.663498e-05 4.106889e-05 1.615327e-03 4.099802e-03 -1.947867e-04 1.043867e-04 4.105753e-03 | |
2622 | - Transition dipole moment: 47 -> 30 -5.956389e-04 -8.158978e-04 5.632374e-05 1.011755e-03 -1.513963e-03 -2.073806e-03 1.431607e-04 2.571624e-03 | |
2623 | - Transition dipole moment: 47 -> 31 -1.717697e-04 -6.712635e-05 -2.356653e-05 1.859198e-04 -4.365952e-04 -1.706182e-04 -5.990016e-05 4.725611e-04 | |
2624 | - Transition dipole moment: 47 -> 32 1.785309e-03 -3.450846e-04 8.464845e-05 1.820323e-03 4.537804e-03 -8.771177e-04 2.151549e-04 4.626801e-03 | |
2625 | - Transition dipole moment: 47 -> 33 -3.787256e-04 3.529779e-05 -1.577897e-05 3.806941e-04 -9.626246e-04 8.971805e-05 -4.010615e-05 9.676280e-04 | |
2626 | - Transition dipole moment: 47 -> 34 -1.596196e-03 1.392212e-04 -1.826941e-05 1.602361e-03 -4.057127e-03 3.538650e-04 -4.643622e-05 4.072795e-03 | |
2627 | - Transition dipole moment: 47 -> 35 -2.265316e-03 4.251064e-05 2.144810e-05 2.265816e-03 -5.757859e-03 1.080513e-04 5.451564e-05 5.759131e-03 | |
2628 | - Transition dipole moment: 47 -> 36 -4.829126e-04 1.040640e-04 -3.082744e-05 4.949588e-04 -1.227442e-03 2.645043e-04 -7.835556e-05 1.258060e-03 | |
2629 | - Transition dipole moment: 47 -> 37 2.069874e-03 -1.501788e-04 -1.574512e-05 2.075375e-03 5.261096e-03 -3.817165e-04 -4.002011e-05 5.275077e-03 | |
2630 | - Transition dipole moment: 47 -> 38 -7.450179e-04 -1.625094e-04 -3.728931e-05 7.634471e-04 -1.893647e-03 -4.130577e-04 -9.477998e-05 1.940489e-03 | |
2631 | - Transition dipole moment: 47 -> 39 -9.481928e-04 -8.073732e-05 7.340651e-05 9.544509e-04 -2.410066e-03 -2.052138e-04 1.865808e-04 2.425973e-03 | |
2632 | - Transition dipole moment: 47 -> 40 1.711872e-02 -1.953368e-03 5.667520e-04 1.723912e-02 4.351145e-02 -4.964968e-03 1.440540e-03 4.381749e-02 | |
2633 | - Transition dipole moment: 47 -> 41 2.587600e-03 -3.289804e-04 4.209517e-05 2.608768e-03 6.577024e-03 -8.361850e-04 1.069953e-04 6.630829e-03 | |
2634 | - Transition dipole moment: 47 -> 42 -8.587071e-04 -1.570060e-05 2.382026e-05 8.591809e-04 -2.182616e-03 -3.990695e-05 6.054507e-05 2.183821e-03 | |
2635 | - Transition dipole moment: 47 -> 43 4.808519e-03 -8.757375e-04 2.955014e-06 4.887615e-03 1.222204e-02 -2.225903e-03 7.510898e-06 1.242308e-02 | |
2636 | - Transition dipole moment: 47 -> 44 1.794225e-04 2.134425e-05 -4.995208e-06 1.807567e-04 4.560467e-04 5.425167e-05 -1.269656e-05 4.594377e-04 | |
2637 | - Transition dipole moment: 47 -> 45 1.001585e-01 1.625296e-02 1.735889e-03 1.014835e-01 2.545776e-01 4.131092e-02 4.412192e-03 2.579454e-01 | |
2638 | - Transition dipole moment: 47 -> 46 -1.121163e-01 -1.490466e-03 8.263250e-03 1.124303e-01 -2.849712e-01 -3.788389e-03 2.100309e-02 2.857693e-01 | |
2639 | 1511 | Transition dipole moment: 47 -> 48 -3.032973e-01 5.752544e-02 -1.753223e-03 3.087094e-01 -7.709050e-01 1.462151e-01 -4.456250e-03 7.846613e-01 |
2640 | 1512 | Transition dipole moment: 47 -> 49 -4.760295e-03 1.004033e-03 2.291196e-05 4.865081e-03 -1.209947e-02 2.551998e-03 5.823640e-05 1.236581e-02 |
2641 | - Transition dipole moment: 48 -> 0 1.949514e-02 -5.988460e-02 7.539103e-04 6.298249e-02 4.955172e-02 -1.522115e-01 1.916249e-03 1.600856e-01 | |
2642 | - Transition dipole moment: 48 -> 1 1.257560e-04 -2.475183e-04 2.339400e-05 2.786165e-04 3.196400e-04 -6.291288e-04 5.946162e-05 7.081726e-04 | |
2643 | - Transition dipole moment: 48 -> 2 5.256128e-03 -1.741794e-03 2.150734e-04 5.541388e-03 1.335975e-02 -4.427199e-03 5.466621e-04 1.408481e-02 | |
2644 | - Transition dipole moment: 48 -> 3 1.370888e-04 -1.617691e-04 4.015640e-05 2.158127e-04 3.484450e-04 -4.111760e-04 1.020674e-04 5.485412e-04 | |
2645 | - Transition dipole moment: 48 -> 4 6.658857e-03 -7.901908e-04 9.727095e-06 6.705585e-03 1.692513e-02 -2.008465e-03 2.472381e-05 1.704390e-02 | |
2646 | - Transition dipole moment: 48 -> 5 -1.566927e-04 7.320128e-06 -1.502555e-05 1.575816e-04 -3.982733e-04 1.860591e-05 -3.819114e-05 4.005326e-04 | |
2647 | - Transition dipole moment: 48 -> 6 -3.105568e-04 4.908838e-04 2.070976e-05 5.812411e-04 -7.893568e-04 1.247702e-03 5.263896e-05 1.477368e-03 | |
2648 | - Transition dipole moment: 48 -> 7 -6.624316e-04 -1.838834e-04 -1.095042e-04 6.961464e-04 -1.683733e-03 -4.673850e-04 -2.783319e-04 1.769428e-03 | |
2649 | - Transition dipole moment: 48 -> 8 8.660238e-04 3.122757e-04 -3.257196e-06 9.206106e-04 2.201213e-03 7.937259e-04 -8.278968e-06 2.339959e-03 | |
2650 | - Transition dipole moment: 48 -> 9 3.248046e-03 6.074967e-04 -7.051962e-06 3.304376e-03 8.255710e-03 1.544103e-03 -1.792430e-05 8.398888e-03 | |
2651 | - Transition dipole moment: 48 -> 10 7.833041e-04 2.593861e-05 4.702056e-05 7.851427e-04 1.990961e-03 6.592937e-05 1.195144e-04 1.995634e-03 | |
2652 | - Transition dipole moment: 48 -> 11 1.256970e-03 -1.250764e-03 -2.404147e-05 1.773404e-03 3.194900e-03 -3.179126e-03 -6.110734e-05 4.507545e-03 | |
2653 | - Transition dipole moment: 48 -> 12 1.273148e-04 3.914516e-04 5.164266e-07 4.116353e-04 3.236020e-04 9.949709e-04 1.312626e-06 1.046273e-03 | |
2654 | - Transition dipole moment: 48 -> 13 -1.082462e-04 3.229350e-04 -1.956413e-04 3.927846e-04 -2.751344e-04 8.208190e-04 -4.972706e-04 9.983591e-04 | |
2655 | - Transition dipole moment: 48 -> 14 -1.499544e-04 -3.042692e-04 8.193159e-05 3.489682e-04 -3.811462e-04 -7.733752e-04 2.082494e-04 8.869889e-04 | |
2656 | - Transition dipole moment: 48 -> 15 -2.465371e-04 -1.432617e-04 2.865708e-05 2.865758e-04 -6.266350e-04 -3.641351e-04 7.283904e-05 7.284033e-04 | |
2657 | - Transition dipole moment: 48 -> 16 -3.879266e-03 1.329736e-05 -2.003101e-04 3.884457e-03 -9.860112e-03 3.379853e-05 -5.091375e-04 9.873306e-03 | |
2658 | - Transition dipole moment: 48 -> 17 2.770466e-03 -5.258485e-04 3.238357e-04 2.838462e-03 7.041823e-03 -1.336574e-03 8.231084e-04 7.214652e-03 | |
2659 | - Transition dipole moment: 48 -> 18 2.275458e-05 2.016083e-04 -1.985933e-06 2.028981e-04 5.783639e-05 5.124374e-04 -5.047739e-06 5.157156e-04 | |
2660 | - Transition dipole moment: 48 -> 19 -6.793883e-04 -7.612641e-04 -5.289130e-05 1.021709e-03 -1.726833e-03 -1.934941e-03 -1.344363e-04 2.596925e-03 | |
2661 | - Transition dipole moment: 48 -> 20 -7.665034e-05 1.373640e-03 7.910892e-05 1.378050e-03 -1.948258e-04 3.491446e-03 2.010749e-04 3.502653e-03 | |
2662 | - Transition dipole moment: 48 -> 21 3.522039e-04 -1.303297e-04 5.595953e-05 3.796905e-04 8.952132e-04 -3.312650e-04 1.422350e-04 9.650771e-04 | |
2663 | - Transition dipole moment: 48 -> 22 5.612945e-03 -9.066326e-04 -4.444240e-05 5.685870e-03 1.426669e-02 -2.304431e-03 -1.129613e-04 1.445204e-02 | |
2664 | - Transition dipole moment: 48 -> 23 -6.758644e-04 -1.003643e-04 4.094254e-06 6.832880e-04 -1.717876e-03 -2.551007e-04 1.040656e-05 1.736745e-03 | |
2665 | - Transition dipole moment: 48 -> 24 5.843345e-03 -2.278715e-03 5.086884e-04 6.292535e-03 1.485231e-02 -5.791917e-03 1.292957e-03 1.599403e-02 | |
2666 | - Transition dipole moment: 48 -> 25 -1.280728e-03 1.890408e-04 1.144217e-04 1.299651e-03 -3.255286e-03 4.804939e-04 2.908311e-04 3.303384e-03 | |
2667 | - Transition dipole moment: 48 -> 26 1.404542e-03 1.790989e-04 5.336229e-05 1.416920e-03 3.569991e-03 4.552240e-04 1.356334e-04 3.601452e-03 | |
2668 | - Transition dipole moment: 48 -> 27 -1.149891e-03 1.402956e-04 -7.442534e-05 1.160806e-03 -2.922732e-03 3.565958e-04 -1.891704e-04 2.950476e-03 | |
2669 | - Transition dipole moment: 48 -> 28 3.791177e-03 -4.414549e-04 2.317176e-05 3.816863e-03 9.636214e-03 -1.122067e-03 5.889675e-05 9.701501e-03 | |
2670 | - Transition dipole moment: 48 -> 29 -1.964645e-03 -1.943787e-04 -2.186617e-05 1.974359e-03 -4.993632e-03 -4.940615e-04 -5.557827e-05 5.018321e-03 | |
2671 | - Transition dipole moment: 48 -> 30 -8.041602e-03 2.263780e-03 -9.601778e-05 8.354716e-03 -2.043972e-02 5.753955e-03 -2.440529e-04 2.123557e-02 | |
2672 | - Transition dipole moment: 48 -> 31 -2.281008e-04 1.816482e-04 -5.984139e-05 2.976693e-04 -5.797746e-04 4.617037e-04 -1.521017e-04 7.566001e-04 | |
2673 | - Transition dipole moment: 48 -> 32 8.261222e-04 8.117035e-04 1.535794e-05 1.158264e-03 2.099794e-03 2.063145e-03 3.903601e-05 2.944015e-03 | |
2674 | - Transition dipole moment: 48 -> 33 -1.086058e-04 -1.897003e-04 -6.123663e-06 2.186754e-04 -2.760484e-04 -4.821702e-04 -1.556480e-05 5.558175e-04 | |
2675 | - Transition dipole moment: 48 -> 34 -2.019335e-04 -2.155142e-04 -1.076038e-05 2.955322e-04 -5.132638e-04 -5.477825e-04 -2.735017e-05 7.511680e-04 | |
2676 | - Transition dipole moment: 48 -> 35 2.364884e-03 -1.083514e-03 -1.002355e-04 2.603215e-03 6.010938e-03 -2.754019e-03 -2.547734e-04 6.616714e-03 | |
2677 | - Transition dipole moment: 48 -> 36 -5.148411e-04 -4.095474e-04 -6.179335e-06 6.578971e-04 -1.308596e-03 -1.040966e-03 -1.570631e-05 1.672208e-03 | |
2678 | - Transition dipole moment: 48 -> 37 -1.604834e-03 7.352566e-04 3.596536e-05 1.765613e-03 -4.079082e-03 1.868836e-03 9.141483e-05 4.487741e-03 | |
2679 | - Transition dipole moment: 48 -> 38 5.938729e-04 -8.898206e-05 2.542392e-05 6.010401e-04 1.509475e-03 -2.261699e-04 6.462118e-05 1.527692e-03 | |
2680 | - Transition dipole moment: 48 -> 39 -1.100800e-04 -1.002003e-04 4.495396e-05 1.554946e-04 -2.797955e-04 -2.546837e-04 1.142616e-04 3.952278e-04 | |
2681 | - Transition dipole moment: 48 -> 40 6.242249e-03 -1.026322e-03 2.686230e-05 6.326114e-03 1.586622e-02 -2.608650e-03 6.827718e-05 1.607938e-02 | |
2682 | - Transition dipole moment: 48 -> 41 -9.235905e-03 2.490005e-03 3.377996e-04 9.571634e-03 -2.347533e-02 6.328962e-03 8.586010e-04 2.432867e-02 | |
2683 | - Transition dipole moment: 48 -> 42 -6.380070e-04 3.580482e-04 -7.220430e-06 7.316444e-04 -1.621652e-03 9.100679e-04 -1.835251e-05 1.859655e-03 | |
2684 | - Transition dipole moment: 48 -> 43 -3.296018e-03 5.658596e-04 -4.179710e-04 3.370257e-03 -8.377644e-03 1.438272e-03 -1.062376e-03 8.566341e-03 | |
2685 | - Transition dipole moment: 48 -> 44 -3.389610e-04 -7.031489e-05 -1.349338e-05 3.464402e-04 -8.615530e-04 -1.787227e-04 -3.429677e-05 8.805633e-04 | |
2686 | - Transition dipole moment: 48 -> 45 -1.827289e-02 2.925715e-03 -2.026323e-03 1.861623e-02 -4.644505e-02 7.436428e-03 -5.150400e-03 4.731776e-02 | |
2687 | - Transition dipole moment: 48 -> 46 -8.298182e-02 3.655448e-03 1.313837e-03 8.307268e-02 -2.109188e-01 9.291224e-03 3.339440e-03 2.111497e-01 | |
2688 | - Transition dipole moment: 48 -> 47 -3.032973e-01 5.752544e-02 -1.753223e-03 3.087094e-01 -7.709050e-01 1.462151e-01 -4.456250e-03 7.846613e-01 | |
2689 | 1513 | Transition dipole moment: 48 -> 49 7.951463e-04 -4.469003e-04 3.873530e-04 9.909691e-04 2.021061e-03 -1.135908e-03 9.845534e-04 2.518793e-03 |
2690 | - Transition dipole moment: 49 -> 0 9.910436e-02 9.947209e-03 3.077522e-03 9.964985e-02 2.518982e-01 2.528329e-02 7.822282e-03 2.532847e-01 | |
2691 | - Transition dipole moment: 49 -> 1 1.801915e-04 4.923237e-05 -1.583309e-05 1.874660e-04 4.580013e-04 1.251362e-04 -4.024371e-05 4.764912e-04 | |
2692 | - Transition dipole moment: 49 -> 2 3.362919e-04 -3.257288e-05 2.979962e-05 3.391773e-04 8.547689e-04 -8.279201e-05 7.574310e-05 8.621029e-04 | |
2693 | - Transition dipole moment: 49 -> 3 -1.967268e-04 -2.258216e-05 -2.693597e-05 1.998423e-04 -5.000298e-04 -5.739813e-05 -6.846442e-05 5.079485e-04 | |
2694 | - Transition dipole moment: 49 -> 4 -1.827977e-03 -5.520036e-04 -2.521509e-06 1.909506e-03 -4.646254e-03 -1.403054e-03 -6.409039e-06 4.853481e-03 | |
2695 | - Transition dipole moment: 49 -> 5 9.162735e-04 -6.531265e-04 -2.127444e-04 1.145160e-03 2.328935e-03 -1.660082e-03 -5.407425e-04 2.910707e-03 | |
2696 | - Transition dipole moment: 49 -> 6 -4.403100e-03 -4.771820e-04 -4.128624e-05 4.429074e-03 -1.119157e-02 -1.212876e-03 -1.049392e-04 1.125759e-02 | |
2697 | - Transition dipole moment: 49 -> 7 -4.909681e-04 1.784929e-05 1.207181e-06 4.912939e-04 -1.247917e-03 4.536838e-05 3.068349e-06 1.248745e-03 | |
2698 | - Transition dipole moment: 49 -> 8 -2.815209e-04 -1.058655e-04 2.385278e-05 3.017126e-04 -7.155550e-04 -2.690833e-04 6.062772e-05 7.668771e-04 | |
2699 | - Transition dipole moment: 49 -> 9 -5.941409e-03 -2.222290e-03 -1.063180e-04 6.344306e-03 -1.510156e-02 -5.648499e-03 -2.702334e-04 1.612562e-02 | |
2700 | - Transition dipole moment: 49 -> 10 3.825356e-04 1.847507e-05 1.702199e-04 4.191058e-04 9.723087e-04 4.695895e-05 4.326560e-04 1.065261e-03 | |
2701 | - Transition dipole moment: 49 -> 11 1.734778e-04 1.044493e-03 -4.248436e-04 1.140856e-03 4.409367e-04 2.654837e-03 -1.079845e-03 2.899767e-03 | |
2702 | - Transition dipole moment: 49 -> 12 9.678711e-04 3.524723e-04 1.855145e-05 1.030221e-03 2.460083e-03 8.958954e-04 4.715308e-05 2.618561e-03 | |
2703 | - Transition dipole moment: 49 -> 13 -1.540676e-03 -6.477145e-05 -4.869255e-04 1.617088e-03 -3.916008e-03 -1.646326e-04 -1.237642e-03 4.110228e-03 | |
2704 | - Transition dipole moment: 49 -> 14 2.400324e-03 1.818384e-04 2.477969e-04 2.419922e-03 6.101016e-03 4.621873e-04 6.298370e-04 6.150830e-03 | |
2705 | - Transition dipole moment: 49 -> 15 -5.198437e-04 3.851335e-06 2.786497e-05 5.206042e-04 -1.321311e-03 9.789119e-06 7.082571e-05 1.323244e-03 | |
2706 | - Transition dipole moment: 49 -> 16 4.084754e-03 5.538225e-05 1.003651e-05 4.085141e-03 1.038241e-02 1.407677e-04 2.551027e-05 1.038340e-02 | |
2707 | - Transition dipole moment: 49 -> 17 1.985084e-03 3.935065e-04 2.714667e-05 2.023893e-03 5.045581e-03 1.000194e-03 6.899997e-05 5.144223e-03 | |
2708 | - Transition dipole moment: 49 -> 18 -3.978122e-04 8.893860e-06 -3.674029e-05 3.996042e-04 -1.011138e-03 2.260594e-05 -9.338451e-05 1.015693e-03 | |
2709 | - Transition dipole moment: 49 -> 19 3.567624e-03 1.222712e-04 9.451327e-06 3.569731e-03 9.067998e-03 3.107825e-04 2.402288e-05 9.073354e-03 | |
2710 | - Transition dipole moment: 49 -> 20 -1.298578e-03 -2.669176e-04 -7.144702e-05 1.327650e-03 -3.300657e-03 -6.784370e-04 -1.816003e-04 3.374551e-03 | |
2711 | - Transition dipole moment: 49 -> 21 8.456583e-05 1.940772e-05 1.680685e-06 8.678055e-05 2.149449e-04 4.932952e-05 4.271876e-06 2.205742e-04 | |
2712 | - Transition dipole moment: 49 -> 22 -4.937311e-05 -6.546496e-05 6.071947e-06 8.222064e-05 -1.254940e-04 -1.663954e-04 1.543335e-05 2.089841e-04 | |
2713 | - Transition dipole moment: 49 -> 23 -1.747690e-04 -4.130456e-05 2.658108e-06 1.796032e-04 -4.442185e-04 -1.049857e-04 6.756237e-06 4.565060e-04 | |
2714 | - Transition dipole moment: 49 -> 24 -1.117325e-03 4.370390e-04 -2.557100e-05 1.200030e-03 -2.839958e-03 1.110842e-03 -6.499501e-05 3.050173e-03 | |
2715 | - Transition dipole moment: 49 -> 25 -2.023754e-02 -3.889746e-04 -3.892678e-04 2.024502e-02 -5.143871e-02 -9.886750e-04 -9.894203e-04 5.145773e-02 | |
2716 | - Transition dipole moment: 49 -> 26 -5.724935e-04 -4.349157e-04 6.951274e-06 7.189915e-04 -1.455134e-03 -1.105446e-03 1.766838e-05 1.827495e-03 | |
2717 | - Transition dipole moment: 49 -> 27 1.240603e-03 7.339391e-05 5.254531e-05 1.243882e-03 3.153299e-03 1.865487e-04 1.335569e-04 3.161634e-03 | |
2718 | - Transition dipole moment: 49 -> 28 -5.936275e-03 -4.377847e-03 -2.522435e-04 7.380280e-03 -1.508851e-02 -1.112738e-02 -6.411391e-04 1.875880e-02 | |
2719 | - Transition dipole moment: 49 -> 29 2.510277e-03 1.644654e-03 -7.198308e-05 3.001926e-03 6.380490e-03 4.180295e-03 -1.829628e-04 7.630137e-03 | |
2720 | - Transition dipole moment: 49 -> 30 -1.170896e-02 1.145696e-03 3.861393e-04 1.177122e-02 -2.976122e-02 2.912070e-03 9.814685e-04 2.991946e-02 | |
2721 | - Transition dipole moment: 49 -> 31 -9.811710e-04 -3.888143e-05 -1.819105e-04 9.986490e-04 -2.493888e-03 -9.882676e-05 -4.623704e-04 2.538313e-03 | |
2722 | - Transition dipole moment: 49 -> 32 -1.889733e-02 -1.328463e-03 -8.153217e-05 1.894414e-02 -4.803223e-02 -3.376617e-03 -2.072341e-04 4.815122e-02 | |
2723 | - Transition dipole moment: 49 -> 33 3.695126e-03 1.961804e-04 -1.741861e-05 3.700371e-03 9.392075e-03 4.986410e-04 -4.427371e-05 9.405407e-03 | |
2724 | - Transition dipole moment: 49 -> 34 5.162625e-03 -1.060860e-04 -2.957028e-05 5.163799e-03 1.312209e-02 -2.696438e-04 -7.516016e-05 1.312507e-02 | |
2725 | - Transition dipole moment: 49 -> 35 2.813966e-03 -3.923261e-03 -1.211394e-03 4.977736e-03 7.152390e-03 -9.971936e-03 -3.079057e-03 1.265215e-02 | |
2726 | - Transition dipole moment: 49 -> 36 8.175392e-03 6.136325e-04 2.320891e-05 8.198422e-03 2.077978e-02 1.559699e-03 5.899117e-05 2.083831e-02 | |
2727 | - Transition dipole moment: 49 -> 37 -2.453953e-03 2.775605e-03 9.731141e-04 3.830512e-03 -6.237328e-03 7.054885e-03 2.473410e-03 9.736191e-03 | |
2728 | - Transition dipole moment: 49 -> 38 6.862378e-04 -4.461957e-05 -2.750926e-05 6.882369e-04 1.744243e-03 -1.134117e-04 -6.992159e-05 1.749324e-03 | |
2729 | - Transition dipole moment: 49 -> 39 2.291868e-04 9.378955e-05 -8.539434e-07 2.476364e-04 5.825347e-04 2.383893e-04 -2.170508e-06 6.294290e-04 | |
2730 | - Transition dipole moment: 49 -> 40 -1.474115e-04 -2.721529e-04 2.335060e-05 3.103911e-04 -3.746827e-04 -6.917439e-04 5.935132e-05 7.889355e-04 | |
2731 | - Transition dipole moment: 49 -> 41 1.182703e-03 -5.023447e-04 -1.930715e-04 1.299389e-03 3.006132e-03 -1.276833e-03 -4.907389e-04 3.302719e-03 | |
2732 | - Transition dipole moment: 49 -> 42 -3.255097e-03 -2.486037e-04 -1.398083e-05 3.264606e-03 -8.273633e-03 -6.318878e-04 -3.553574e-05 8.297804e-03 | |
2733 | - Transition dipole moment: 49 -> 43 -1.869902e-02 -7.805021e-04 -5.673508e-04 1.872390e-02 -4.752818e-02 -1.983839e-03 -1.442062e-03 4.759142e-02 | |
2734 | - Transition dipole moment: 49 -> 44 2.799950e-04 8.339985e-05 -5.818853e-05 2.978903e-04 7.116763e-04 2.119813e-04 -1.479005e-04 7.571617e-04 | |
2735 | - Transition dipole moment: 49 -> 45 -3.717943e-03 -4.948219e-04 -1.285498e-04 3.752929e-03 -9.450070e-03 -1.257712e-03 -3.267410e-04 9.538995e-03 | |
2736 | - Transition dipole moment: 49 -> 46 -2.156399e-03 2.126453e-05 -4.873291e-05 2.157054e-03 -5.481020e-03 5.404906e-05 -1.238667e-04 5.482686e-03 | |
2737 | - Transition dipole moment: 49 -> 47 -4.760295e-03 1.004033e-03 2.291196e-05 4.865081e-03 -1.209947e-02 2.551998e-03 5.823640e-05 1.236581e-02 | |
2738 | - Transition dipole moment: 49 -> 48 7.951463e-04 -4.469003e-04 3.873530e-04 9.909691e-04 2.021061e-03 -1.135908e-03 9.845534e-04 2.518793e-03 | |
2739 | 1514 | |
2740 | 1515 | Free exciton (Ef) and exciton binding (Eb) energies: |
2741 | 1516 | | i-th | Ef[a.u.] | Ef[eV] | Eb[a.u.] | Eb[eV] | |
@@ -2789,7 +1564,7 @@ SCF iter=8: RMS density=0.000000782384958 | ||
2789 | 1564 | Ef and Eb: 48 1.651957e+00 4.495239e+01 -1.988551e-01 -5.411166e+00 |
2790 | 1565 | Ef and Eb: 49 1.719393e+00 4.678744e+01 -1.661728e-01 -4.521828e+00 |
2791 | 1566 | |
2792 | - Elapsed time(omp) for the CIS = 1.716038[s]. | |
1567 | + Elapsed time(omp) for the CIS = 0.963243[s]. | |
2793 | 1568 | ********** DONE: ZINDO/S-CIS ********** |
2794 | 1569 | |
2795 | 1570 |
@@ -2799,9 +1574,9 @@ SCF iter=8: RMS density=0.000000782384958 | ||
2799 | 1574 | |
2800 | 1575 | |
2801 | 1576 | >>>>> The MolDS finished normally! <<<<< |
2802 | - >>>>> CPU time: 1.74[s]. <<<<< | |
2803 | - >>>>> Elapsed time: 2[s]. <<<<< | |
2804 | - >>>>> Elapsed time(OMP): 1.74733[s]. <<<<< | |
1577 | + >>>>> CPU time: 1[s]. <<<<< | |
1578 | + >>>>> Elapsed time: 1[s]. <<<<< | |
1579 | + >>>>> Elapsed time(OMP): 1.00351[s]. <<<<< | |
2805 | 1580 | >>>>> See you. <<<<< |
2806 | 1581 | |
2807 | 1582 |