------------------------- TD-DFT/TDA EXCITED STATES ------------------------- the weight of the individual excitations are printed if larger than 1.0e-02 UHF/UKS reference: multiplicity estimated based on rounded value, RELEVANCE IS LIMITED! STATE 1: E= 0.070244 au 1.911 eV 15416.7 cm**-1 = 0.720157 Mult 1 321a -> 322a : 0.014481 (c= -0.12033504) 320b -> 322b : 0.043121 (c= 0.20765548) 321b -> 322b : 0.921527 (c= -0.95996183) STATE 2: E= 0.072143 au 1.963 eV 15833.5 cm**-1 = 0.749791 Mult 1 320a -> 322a : 0.057810 (c= 0.24043786) 321a -> 322a : 0.900506 (c= -0.94894973) 321b -> 322b : 0.019916 (c= 0.14112407) STATE 3: E= 0.077829 au 2.118 eV 17081.5 cm**-1 = 0.952063 Mult 3 320a -> 322a : 0.079228 (c= 0.28147413) 321a -> 322a : 0.017714 (c= 0.13309462) 320b -> 322b : 0.804196 (c= 0.89676949) 321b -> 322b : 0.048397 (c= 0.21999214) STATE 4: E= 0.079492 au 2.163 eV 17446.5 cm**-1 = 0.958303 Mult 3 320a -> 322a : 0.794901 (c= -0.89157208) 321a -> 322a : 0.058072 (c= -0.24098056) 320b -> 322b : 0.092147 (c= 0.30355642) ------------------------------------------ NATURAL TRANSITION ORBITALS FOR STATE 1 ------------------------------------------ Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Natural Transition Orbitals were saved in OrcaRun.s1.nto Threshold for printing occupation numbers 0.000100 E= 0.070244 au 1.911 eV 15416.7 cm**-1 321a -> 322a : n= 0.01947619 320a -> 323a : n= 0.00086288 319a -> 324a : n= 0.00020117 321b -> 322b : n= 0.97703691 320b -> 323b : n= 0.00117240 319b -> 324b : n= 0.00015843 318b -> 325b : n= 0.00013415 317b -> 326b : n= 0.00010031 ------------------------------------------ NATURAL TRANSITION ORBITALS FOR STATE 2 ------------------------------------------ Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Natural Transition Orbitals were saved in OrcaRun.s2.nto Threshold for printing occupation numbers 0.000100 E= 0.072143 au 1.963 eV 15833.5 cm**-1 321a -> 322a : n= 0.97358617 320a -> 323a : n= 0.00126059 319a -> 324a : n= 0.00021182 318a -> 325a : n= 0.00016967 317a -> 326a : n= 0.00013853 321b -> 322b : n= 0.02284545 320b -> 323b : n= 0.00050021 319b -> 324b : n= 0.00022674 318b -> 325b : n= 0.00010137 ------------------------------------------ NATURAL TRANSITION ORBITALS FOR STATE 3 ------------------------------------------ Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Natural Transition Orbitals were saved in OrcaRun.s3.nto Threshold for printing occupation numbers 0.000100 E= 0.077829 au 2.118 eV 17081.5 cm**-1 321a -> 322a : n= 0.10270976 320a -> 323a : n= 0.00421983 319a -> 324a : n= 0.00031307 318a -> 325a : n= 0.00019424 321b -> 322b : n= 0.88796148 320b -> 323b : n= 0.00186068 319b -> 324b : n= 0.00045631 318b -> 325b : n= 0.00033839 317b -> 326b : n= 0.00023367 316b -> 327b : n= 0.00021352 315b -> 328b : n= 0.00012446 ------------------------------------------ NATURAL TRANSITION ORBITALS FOR STATE 4 ------------------------------------------ Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Natural Transition Orbitals were saved in OrcaRun.s4.nto Threshold for printing occupation numbers 0.000100 E= 0.079492 au 2.163 eV 17446.5 cm**-1 321a -> 322a : n= 0.88815436 320a -> 323a : n= 0.00230870 319a -> 324a : n= 0.00046928 318a -> 325a : n= 0.00042083 317a -> 326a : n= 0.00035487 316a -> 327a : n= 0.00028333 315a -> 328a : n= 0.00023216 321b -> 322b : n= 0.09880958 320b -> 323b : n= 0.00683034 319b -> 324b : n= 0.00033299 318b -> 325b : n= 0.00011625