700
Computing zero-frequency velocty-gauge linear response function...
702
698
Computing P-X-Perturbed Wave Function (0.000 E_h).
703
699
Iter Pseudopolarizability RMS
704
700
---- -------------------- -----------
706
1 9.187575826683 2.074e-01
707
2 9.625883415657 9.744e-02
708
3 9.668764836453 3.758e-02
709
4 9.670804313439 1.641e-02
710
5 9.672386257147 4.822e-03
711
6 9.673028591076 2.336e-03
712
7 9.672921413947 8.520e-04
713
8 9.672923064451 3.430e-04
714
9 9.672899077859 1.097e-04
715
10 9.672914788431 4.495e-05
716
11 9.672920183887 1.213e-05
717
12 9.672922489318 2.954e-06
718
13 9.672923632882 1.088e-06
719
14 9.672924113894 4.750e-07
720
15 9.672924306348 1.661e-07
702
1 9.187575826742 2.074e-01
703
2 9.625883415797 9.744e-02
704
3 9.668764836636 3.758e-02
705
4 9.670804313642 1.641e-02
706
5 9.672386257351 4.822e-03
707
6 9.673028591283 2.336e-03
708
7 9.672921414153 8.520e-04
709
8 9.672923064657 3.430e-04
710
9 9.672899078065 1.097e-04
711
10 9.672914788637 4.495e-05
712
11 9.672920184093 1.213e-05
713
12 9.672922489524 2.954e-06
714
13 9.672923633088 1.088e-06
715
14 9.672924114101 4.750e-07
716
15 9.672924306554 1.661e-07
721
717
-----------------------------------------
722
718
Converged P-X-Perturbed Wfn to 7.755e-08
724
720
Computing L-X-Perturbed Wave Function (0.000 E_h).
725
721
Iter Pseudopolarizability RMS
726
722
---- -------------------- -----------
728
1 5.719334667198 2.993e-01
729
2 6.618310442168 1.753e-01
730
3 6.699398936959 4.485e-02
731
4 6.718969743853 2.325e-02
732
5 6.723738661295 5.898e-03
733
6 6.724567821752 3.363e-03
734
7 6.724664954271 1.068e-03
735
8 6.724700475770 4.584e-04
736
9 6.724674742277 1.761e-04
737
10 6.724689243859 5.819e-05
738
11 6.724701634370 1.459e-05
739
12 6.724709975124 5.090e-06
740
13 6.724713949637 2.018e-06
741
14 6.724715384169 9.067e-07
742
15 6.724715945964 3.705e-07
743
16 6.724716303422 1.828e-07
724
1 5.719334667211 2.993e-01
725
2 6.618310442353 1.753e-01
726
3 6.699398937167 4.485e-02
727
4 6.718969744075 2.325e-02
728
5 6.723738661513 5.898e-03
729
6 6.724567821972 3.363e-03
730
7 6.724664954492 1.068e-03
731
8 6.724700475990 4.584e-04
732
9 6.724674742498 1.761e-04
733
10 6.724689244079 5.819e-05
734
11 6.724701634590 1.459e-05
735
12 6.724709975345 5.090e-06
736
13 6.724713949857 2.018e-06
737
14 6.724715384390 9.067e-07
738
15 6.724715946184 3.705e-07
739
16 6.724716303642 1.828e-07
744
740
-----------------------------------------
745
741
Converged L-X-Perturbed Wfn to 4.617e-08
747
743
Computing P-Y-Perturbed Wave Function (0.000 E_h).
748
744
Iter Pseudopolarizability RMS
749
745
---- -------------------- -----------
751
1 9.669227960760 2.602e-01
752
2 10.321583165349 1.276e-01
753
3 10.463654203625 3.862e-02
754
4 10.462926290825 1.191e-02
755
5 10.464910667702 2.789e-03
756
6 10.464841625844 1.179e-03
757
7 10.464822953821 2.856e-04
758
8 10.464849302382 1.082e-04
759
9 10.464826502664 4.801e-05
760
10 10.464835276892 2.318e-05
761
11 10.464836172431 8.795e-06
762
12 10.464839274852 3.774e-06
763
13 10.464839688925 1.514e-06
764
14 10.464839891442 3.761e-07
765
15 10.464839797437 1.166e-07
747
1 9.669227960762 2.602e-01
748
2 10.321583165684 1.276e-01
749
3 10.463654203806 3.862e-02
750
4 10.462926291001 1.191e-02
751
5 10.464910667877 2.789e-03
752
6 10.464841626019 1.179e-03
753
7 10.464822953996 2.856e-04
754
8 10.464849302558 1.082e-04
755
9 10.464826502840 4.801e-05
756
10 10.464835277068 2.318e-05
757
11 10.464836172606 8.795e-06
758
12 10.464839275028 3.774e-06
759
13 10.464839689101 1.514e-06
760
14 10.464839891618 3.761e-07
761
15 10.464839797613 1.166e-07
766
762
-----------------------------------------
767
763
Converged P-Y-Perturbed Wfn to 4.069e-08
769
765
Computing L-Y-Perturbed Wave Function (0.000 E_h).
770
766
Iter Pseudopolarizability RMS
771
767
---- -------------------- -----------
773
1 0.331010123754 8.279e-02
774
2 0.401485421223 5.027e-02
775
3 0.406351503532 1.234e-02
776
4 0.408131018552 6.159e-03
777
5 0.408336888768 1.130e-03
778
6 0.408303638360 5.939e-04
779
7 0.408318738321 2.608e-04
780
8 0.408318584416 9.145e-05
781
9 0.408318094545 2.212e-05
782
10 0.408318479120 9.936e-06
783
11 0.408318782102 2.383e-06
784
12 0.408318932091 9.736e-07
785
13 0.408318955771 1.616e-07
769
1 0.331010123806 8.279e-02
770
2 0.401485421290 5.027e-02
771
3 0.406351503600 1.234e-02
772
4 0.408131018620 6.159e-03
773
5 0.408336888836 1.130e-03
774
6 0.408303638429 5.939e-04
775
7 0.408318738390 2.608e-04
776
8 0.408318584484 9.145e-05
777
9 0.408318094614 2.212e-05
778
10 0.408318479189 9.936e-06
779
11 0.408318782171 2.383e-06
780
12 0.408318932159 9.736e-07
781
13 0.408318955839 1.616e-07
786
782
-----------------------------------------
787
783
Converged L-Y-Perturbed Wfn to 7.281e-08
789
785
Computing P-Z-Perturbed Wave Function (0.000 E_h).
790
786
Iter Pseudopolarizability RMS
791
787
---- -------------------- -----------
793
1 9.878642615720 2.427e-01
794
2 10.457896803520 1.085e-01
795
3 10.517749442724 3.202e-02
796
4 10.515790714674 1.234e-02
797
5 10.517078767605 3.286e-03
798
6 10.517568731122 1.572e-03
799
7 10.517522869453 5.148e-04
800
8 10.517521214387 1.968e-04
801
9 10.517504591259 6.432e-05
802
10 10.517515025225 1.919e-05
803
11 10.517518063677 8.747e-06
804
12 10.517520147816 3.414e-06
805
13 10.517520781162 1.629e-06
806
14 10.517520785207 5.276e-07
807
15 10.517520859850 1.984e-07
789
1 9.878642615703 2.427e-01
790
2 10.457896803638 1.085e-01
791
3 10.517749442918 3.202e-02
792
4 10.515790714861 1.234e-02
793
5 10.517078767790 3.286e-03
794
6 10.517568731307 1.572e-03
795
7 10.517522869638 5.148e-04
796
8 10.517521214572 1.968e-04
797
9 10.517504591443 6.432e-05
798
10 10.517515025410 1.919e-05
799
11 10.517518063861 8.747e-06
800
12 10.517520148001 3.414e-06
801
13 10.517520781346 1.629e-06
802
14 10.517520785391 5.276e-07
803
15 10.517520860035 1.984e-07
808
804
-----------------------------------------
809
805
Converged P-Z-Perturbed Wfn to 7.864e-08
811
807
Computing L-Z-Perturbed Wave Function (0.000 E_h).
812
808
Iter Pseudopolarizability RMS
813
809
---- -------------------- -----------
815
1 4.996916522529 2.678e-01
816
2 5.722969455727 1.723e-01
817
3 5.835412710315 5.784e-02
818
4 5.872582943312 2.932e-02
819
5 5.875283661507 6.235e-03
820
6 5.875992723845 3.318e-03
821
7 5.875897254049 8.112e-04
822
8 5.875821774987 2.735e-04
823
9 5.875790110133 8.796e-05
824
10 5.875785706085 3.553e-05
825
11 5.875789040151 1.320e-05
826
12 5.875791932569 4.578e-06
827
13 5.875793578928 1.752e-06
828
14 5.875794675425 8.775e-07
829
15 5.875795376399 3.241e-07
830
16 5.875795760268 1.552e-07
811
1 4.996916522533 2.678e-01
812
2 5.722969455827 1.723e-01
813
3 5.835412710478 5.784e-02
814
4 5.872582943506 2.932e-02
815
5 5.875283661703 6.235e-03
816
6 5.875992724043 3.318e-03
817
7 5.875897254247 8.112e-04
818
8 5.875821775185 2.735e-04
819
9 5.875790110330 8.796e-05
820
10 5.875785706283 3.553e-05
821
11 5.875789040349 1.320e-05
822
12 5.875791932767 4.578e-06
823
13 5.875793579126 1.752e-06
824
14 5.875794675623 8.775e-07
825
15 5.875795376597 3.241e-07
826
16 5.875795760466 1.552e-07
831
827
-----------------------------------------
832
828
Converged L-Z-Perturbed Wfn to 4.151e-08
830
Computing <<P;L>>_(0.000) tensor.
832
CC2 Optical Rotation Tensor (Velocity Gauge): <<P;L>>_(0.000)
833
-------------------------------------------------------------------------
834
Evaluated at omega = 0.00 E_h (Inf nm, 0.0 eV, 0.0 cm-1)
835
-------------------------------------------------------------------------
839
0 -0.344080472916615 0.358569065105389 0.000000000000000
840
1 0.070307249239830 -0.011164592388954 0.000000000000000
841
2 0.000000000000000 0.000000000000000 0.373861193594982
834
843
Computing Mu-X-Perturbed Wave Function (-0.077 E_h).
835
844
Iter Pseudopolarizability RMS
836
845
---- -------------------- -----------
838
1 4.613769144611 2.257e-01
839
2 5.113168503002 1.138e-01
840
3 5.143714364265 2.620e-02
841
4 5.146493661744 1.019e-02
842
5 5.147115301110 2.218e-03
843
6 5.147300396850 9.014e-04
844
7 5.147269929076 2.840e-04
845
8 5.147255701614 1.124e-04
846
9 5.147246671190 4.001e-05
847
10 5.147247074129 1.760e-05
848
11 5.147248779532 4.034e-06
849
12 5.147249799877 9.263e-07
850
13 5.147250206840 3.213e-07
851
14 5.147250392539 1.324e-07
847
1 4.613769144895 2.257e-01
848
2 5.113168503401 1.138e-01
849
3 5.143714364716 2.620e-02
850
4 5.146493662200 1.019e-02
851
5 5.147115301565 2.218e-03
852
6 5.147300397305 9.014e-04
853
7 5.147269929532 2.840e-04
854
8 5.147255702070 1.124e-04
855
9 5.147246671646 4.001e-05
856
10 5.147247074585 1.760e-05
857
11 5.147248779988 4.034e-06
858
12 5.147249800333 9.263e-07
859
13 5.147250207296 3.213e-07
860
14 5.147250392995 1.324e-07
852
861
-----------------------------------------
853
862
Converged Mu-X-Perturbed Wfn to 3.897e-08
855
864
Computing P-X-Perturbed Wave Function (-0.077 E_h).
856
865
Iter Pseudopolarizability RMS
857
866
---- -------------------- -----------
859
1 8.858949530331 1.859e-01
860
2 9.230424077228 7.843e-02
861
3 9.257189942439 2.663e-02
862
4 9.256105925230 1.059e-02
863
5 9.256857308687 2.646e-03
864
6 9.257120059023 1.167e-03
865
7 9.257075338134 3.814e-04
866
8 9.257073276598 1.361e-04
867
9 9.257063991745 3.857e-05
868
10 9.257069309610 1.399e-05
869
11 9.257071220393 3.854e-06
870
12 9.257071977674 9.055e-07
871
13 9.257072307957 3.018e-07
872
14 9.257072428261 1.203e-07
868
1 8.858949530375 1.859e-01
869
2 9.230424077340 7.843e-02
870
3 9.257189942577 2.663e-02
871
4 9.256105925380 1.059e-02
872
5 9.256857308837 2.646e-03
873
6 9.257120059175 1.167e-03
874
7 9.257075338285 3.814e-04
875
8 9.257073276750 1.361e-04
876
9 9.257063991897 3.857e-05
877
10 9.257069309762 1.399e-05
878
11 9.257071220545 3.854e-06
879
12 9.257071977825 9.055e-07
880
13 9.257072308109 3.018e-07
881
14 9.257072428413 1.203e-07
873
882
-----------------------------------------
874
883
Converged P-X-Perturbed Wfn to 4.065e-08
876
885
Computing L-X-Perturbed Wave Function (0.077 E_h).
877
886
Iter Pseudopolarizability RMS
878
887
---- -------------------- -----------
880
1 6.114486808377 3.509e-01
881
2 7.283882383801 2.275e-01
882
3 7.457045937926 6.969e-02
883
4 7.506317453920 3.985e-02
884
5 7.519395374155 1.221e-02
885
6 7.522262954469 7.588e-03
886
7 7.522890911704 2.879e-03
887
8 7.523088345270 1.505e-03
888
9 7.523039178773 6.229e-04
889
10 7.523096392582 2.284e-04
890
11 7.523143195771 6.314e-05
891
12 7.523180265225 2.566e-05
892
13 7.523197294845 1.069e-05
893
14 7.523205568497 5.801e-06
894
15 7.523209813561 2.690e-06
895
16 7.523213076599 1.307e-06
896
17 7.523213600462 2.926e-07
897
18 7.523213887353 1.122e-07
889
1 6.114486808394 3.509e-01
890
2 7.283882384031 2.275e-01
891
3 7.457045938218 6.969e-02
892
4 7.506317454238 3.985e-02
893
5 7.519395374467 1.221e-02
894
6 7.522262954784 7.588e-03
895
7 7.522890912023 2.879e-03
896
8 7.523088345586 1.505e-03
897
9 7.523039179091 6.229e-04
898
10 7.523096392899 2.284e-04
899
11 7.523143196089 6.314e-05
900
12 7.523180265542 2.566e-05
901
13 7.523197295162 1.069e-05
902
14 7.523205568815 5.801e-06
903
15 7.523209813878 2.690e-06
904
16 7.523213076916 1.307e-06
905
17 7.523213600779 2.926e-07
906
18 7.523213887671 1.122e-07
898
907
-----------------------------------------
899
908
Converged L-X-Perturbed Wfn to 5.616e-08
901
910
Computing Mu-Y-Perturbed Wave Function (-0.077 E_h).
902
911
Iter Pseudopolarizability RMS
903
912
---- -------------------- -----------
905
1 10.554580949929 3.961e-01
906
2 12.100271034174 2.073e-01
907
3 12.317070390273 5.074e-02
908
4 12.324110995339 1.467e-02
909
5 12.328736923712 3.628e-03
910
6 12.328491378298 1.626e-03
911
7 12.328269607938 4.915e-04
912
8 12.328408443177 2.224e-04
913
9 12.328381114969 6.448e-05
914
10 12.328387225292 1.928e-05
915
11 12.328389566856 6.521e-06
916
12 12.328392591025 2.203e-06
917
13 12.328393676424 5.431e-07
918
14 12.328393998661 1.473e-07
914
1 10.554580949738 3.961e-01
915
2 12.100271034743 2.073e-01
916
3 12.317070390467 5.074e-02
917
4 12.324110995528 1.467e-02
918
5 12.328736923905 3.628e-03
919
6 12.328491378494 1.626e-03
920
7 12.328269608135 4.915e-04
921
8 12.328408443375 2.224e-04
922
9 12.328381115167 6.448e-05
923
10 12.328387225489 1.928e-05
924
11 12.328389567054 6.521e-06
925
12 12.328392591223 2.203e-06
926
13 12.328393676622 5.431e-07
927
14 12.328393998859 1.473e-07
919
928
-----------------------------------------
920
929
Converged Mu-Y-Perturbed Wfn to 5.598e-08
922
931
Computing P-Y-Perturbed Wave Function (-0.077 E_h).
923
932
Iter Pseudopolarizability RMS
924
933
---- -------------------- -----------
926
1 9.204494251762 2.330e-01
927
2 9.759325335478 1.047e-01
928
3 9.857219250160 2.889e-02
929
4 9.855443332959 8.136e-03
930
5 9.856522371169 1.666e-03
931
6 9.856475751085 6.356e-04
932
7 9.856471677962 1.468e-04
933
8 9.856481493446 4.432e-05
934
9 9.856474434085 1.682e-05
935
10 9.856476914665 7.901e-06
936
11 9.856477384420 2.494e-06
937
12 9.856478202909 9.191e-07
938
13 9.856478377565 3.700e-07
939
14 9.856478443974 1.020e-07
935
1 9.204494251775 2.330e-01
936
2 9.759325335740 1.047e-01
937
3 9.857219250315 2.889e-02
938
4 9.855443333110 8.136e-03
939
5 9.856522371319 1.666e-03
940
6 9.856475751236 6.356e-04
941
7 9.856471678113 1.468e-04
942
8 9.856481493596 4.432e-05
943
9 9.856474434235 1.682e-05
944
10 9.856476914816 7.901e-06
945
11 9.856477384571 2.494e-06
946
12 9.856478203059 9.191e-07
947
13 9.856478377716 3.700e-07
948
14 9.856478444125 1.020e-07
940
949
-----------------------------------------
941
950
Converged P-Y-Perturbed Wfn to 2.706e-08
943
952
Computing L-Y-Perturbed Wave Function (0.077 E_h).
944
953
Iter Pseudopolarizability RMS
945
954
---- -------------------- -----------
947
1 0.355373877096 9.769e-02
948
2 0.449157922554 6.599e-02
949
3 0.461505985616 2.013e-02
950
4 0.466203785291 1.095e-02
951
5 0.466870876099 2.694e-03
952
6 0.466801166763 1.642e-03
953
7 0.466898278870 8.472e-04
954
8 0.466900807067 2.775e-04
955
9 0.466898634696 8.118e-05
956
10 0.466900025311 4.289e-05
957
11 0.466900973763 1.074e-05
958
12 0.466901583085 4.989e-06
959
13 0.466901759563 1.400e-06
960
14 0.466902042676 7.787e-07
961
15 0.466902195744 2.654e-07
956
1 0.355373877155 9.769e-02
957
2 0.449157922631 6.599e-02
958
3 0.461505985699 2.013e-02
959
4 0.466203785373 1.095e-02
960
5 0.466870876182 2.694e-03
961
6 0.466801166847 1.642e-03
962
7 0.466898278953 8.472e-04
963
8 0.466900807150 2.775e-04
964
9 0.466898634779 8.118e-05
965
10 0.466900025394 4.289e-05
966
11 0.466900973846 1.074e-05
967
12 0.466901583169 4.989e-06
968
13 0.466901759647 1.400e-06
969
14 0.466902042760 7.787e-07
970
15 0.466902195827 2.654e-07
962
971
-----------------------------------------
963
972
Converged L-Y-Perturbed Wfn to 9.366e-08
965
974
Computing Mu-Z-Perturbed Wave Function (-0.077 E_h).
966
975
Iter Pseudopolarizability RMS
967
976
---- -------------------- -----------
969
1 7.203430059527 3.036e-01
970
2 8.082454208663 1.437e-01
971
3 8.136575449274 2.983e-02
972
4 8.138125854693 1.036e-02
973
5 8.139236802979 2.346e-03
974
6 8.139489437350 1.024e-03
975
7 8.139432622866 2.591e-04
976
8 8.139428415538 1.022e-04
977
9 8.139424012703 2.475e-05
978
10 8.139426127868 7.449e-06
979
11 8.139426945844 2.414e-06
980
12 8.139427496482 7.302e-07
981
13 8.139427709740 2.172e-07
978
1 7.203430060153 3.036e-01
979
2 8.082454209572 1.437e-01
980
3 8.136575450267 2.983e-02
981
4 8.138125855678 1.036e-02
982
5 8.139236803963 2.346e-03
983
6 8.139489438334 1.024e-03
984
7 8.139432623850 2.591e-04
985
8 8.139428416522 1.022e-04
986
9 8.139424013686 2.475e-05
987
10 8.139426128852 7.449e-06
988
11 8.139426946828 2.414e-06
989
12 8.139427497466 7.302e-07
990
13 8.139427710723 2.172e-07
982
991
-----------------------------------------
983
992
Converged Mu-Z-Perturbed Wfn to 7.344e-08
985
994
Computing P-Z-Perturbed Wave Function (-0.077 E_h).
986
995
Iter Pseudopolarizability RMS
987
996
---- -------------------- -----------
989
1 9.452235060856 2.172e-01
990
2 9.939009471855 8.863e-02
991
3 9.979823760034 2.356e-02
992
4 9.977126387772 8.216e-03
993
5 9.977792272245 1.942e-03
994
6 9.978033419039 8.294e-04
995
7 9.978013550151 2.481e-04
996
8 9.978013446798 8.154e-05
997
9 9.978006805694 2.459e-05
998
10 9.978010318831 6.088e-06
999
11 9.978011438779 2.188e-06
1000
12 9.978012061169 7.244e-07
1001
13 9.978012285614 3.194e-07
998
1 9.452235060834 2.172e-01
999
2 9.939009471948 8.863e-02
1000
3 9.979823760179 2.356e-02
1001
4 9.977126387913 8.216e-03
1002
5 9.977792272385 1.942e-03
1003
6 9.978033419179 8.294e-04
1004
7 9.978013550291 2.481e-04
1005
8 9.978013446938 8.154e-05
1006
9 9.978006805834 2.459e-05
1007
10 9.978010318971 6.088e-06
1008
11 9.978011438919 2.188e-06
1009
12 9.978012061308 7.244e-07
1010
13 9.978012285754 3.194e-07
1002
1011
-----------------------------------------
1003
1012
Converged P-Z-Perturbed Wfn to 9.966e-08
1005
1014
Computing L-Z-Perturbed Wave Function (0.077 E_h).
1006
1015
Iter Pseudopolarizability RMS
1007
1016
---- -------------------- -----------
1009
1 5.296519985967 3.172e-01
1010
2 6.231001287911 2.287e-01
1011
3 6.496507708232 9.756e-02
1012
4 6.601902884828 5.559e-02
1013
5 6.615164224034 1.513e-02
1014
6 6.618869580008 8.529e-03
1015
7 6.618879586676 2.377e-03
1016
8 6.618572624626 9.321e-04
1017
9 6.618465278507 3.594e-04
1018
10 6.618442475843 1.658e-04
1019
11 6.618451878456 6.184e-05
1020
12 6.618467531858 2.133e-05
1021
13 6.618475973042 8.629e-06
1022
14 6.618483571975 4.974e-06
1023
15 6.618489271044 2.048e-06
1024
16 6.618492301427 9.175e-07
1025
17 6.618493226897 2.370e-07
1018
1 5.296519985975 3.172e-01
1019
2 6.231001288008 2.287e-01
1020
3 6.496507708491 9.756e-02
1021
4 6.601902885163 5.559e-02
1022
5 6.615164224376 1.513e-02
1023
6 6.618869580356 8.529e-03
1024
7 6.618879587024 2.377e-03
1025
8 6.618572624973 9.321e-04
1026
9 6.618465278855 3.594e-04
1027
10 6.618442476191 1.658e-04
1028
11 6.618451878804 6.184e-05
1029
12 6.618467532206 2.133e-05
1030
13 6.618475973390 8.629e-06
1031
14 6.618483572323 4.974e-06
1032
15 6.618489271392 2.048e-06
1033
16 6.618492301775 9.175e-07
1034
17 6.618493227245 2.370e-07
1026
1035
-----------------------------------------
1027
1036
Converged L-Z-Perturbed Wfn to 6.773e-08
1038
Computing 1/2 <<Mu;L>>_(0.077) tensor.
1039
Computing 1/2 <<P;L>>_(0.077) tensor.
1029
1041
Computing Mu-X-Perturbed Wave Function (0.077 E_h).
1030
1042
Iter Pseudopolarizability RMS
1031
1043
---- -------------------- -----------
1033
1 5.216589406195 3.042e-01
1034
2 6.047286952164 1.862e-01
1035
3 6.152296120558 5.766e-02
1036
4 6.178938470789 2.852e-02
1037
5 6.183400477637 9.475e-03
1038
6 6.185096010126 4.978e-03
1039
7 6.184923508924 2.247e-03
1040
8 6.184839970747 1.082e-03
1041
9 6.184699871214 5.298e-04
1042
10 6.184739241564 2.368e-04
1043
11 6.184765254868 5.076e-05
1044
12 6.184783860808 1.685e-05
1045
13 6.184792288755 7.676e-06
1046
14 6.184797443567 3.901e-06
1047
15 6.184799611806 1.367e-06
1048
16 6.184800319799 5.576e-07
1049
17 6.184800409799 1.499e-07
1045
1 5.216589406567 3.042e-01
1046
2 6.047286952704 1.862e-01
1047
3 6.152296121255 5.766e-02
1048
4 6.178938471508 2.852e-02
1049
5 6.183400478351 9.475e-03
1050
6 6.185096010849 4.978e-03
1051
7 6.184923509647 2.247e-03
1052
8 6.184839971469 1.082e-03
1053
9 6.184699871937 5.298e-04
1054
10 6.184739242288 2.368e-04
1055
11 6.184765255592 5.076e-05
1056
12 6.184783861532 1.685e-05
1057
13 6.184792289479 7.676e-06
1058
14 6.184797444291 3.901e-06
1059
15 6.184799612530 1.367e-06
1060
16 6.184800320522 5.576e-07
1061
17 6.184800410522 1.499e-07
1050
1062
-----------------------------------------
1051
1063
Converged Mu-X-Perturbed Wfn to 6.096e-08
1053
1065
Computing P*-X-Perturbed Wave Function (0.077 E_h).
1054
1066
Iter Pseudopolarizability RMS
1055
1067
---- -------------------- -----------
1057
1 9.550081976622 2.351e-01
1058
2 10.077211137874 1.247e-01
1059
3 10.152133518652 5.587e-02
1060
4 10.165258584963 2.751e-02
1061
5 10.169438730116 9.929e-03
1062
6 10.171558326375 5.384e-03
1063
7 10.171347089490 2.290e-03
1064
8 10.171416698202 1.062e-03
1065
9 10.171346926305 4.004e-04
1066
10 10.171411303342 1.807e-04
1067
11 10.171430683358 4.725e-05
1068
12 10.171439066241 1.286e-05
1069
13 10.171444048372 5.487e-06
1070
14 10.171446462411 2.666e-06
1071
15 10.171447565639 9.903e-07
1072
16 10.171448051685 5.138e-07
1073
17 10.171448134005 2.344e-07
1069
1 9.550081976700 2.351e-01
1070
2 10.077211138050 1.247e-01
1071
3 10.152133518904 5.587e-02
1072
4 10.165258585254 2.751e-02
1073
5 10.169438730406 9.929e-03
1074
6 10.171558326674 5.384e-03
1075
7 10.171347089787 2.290e-03
1076
8 10.171416698501 1.062e-03
1077
9 10.171346926603 4.004e-04
1078
10 10.171411303640 1.807e-04
1079
11 10.171430683656 4.725e-05
1080
12 10.171439066540 1.286e-05
1081
13 10.171444048671 5.487e-06
1082
14 10.171446462710 2.666e-06
1083
15 10.171447565937 9.903e-07
1084
16 10.171448051983 5.138e-07
1085
17 10.171448134304 2.344e-07
1074
1086
-----------------------------------------
1075
1087
Converged P*-X-Perturbed Wfn to 8.394e-08
1077
1089
Computing L*-X-Perturbed Wave Function (-0.077 E_h).
1078
1090
Iter Pseudopolarizability RMS
1079
1091
---- -------------------- -----------
1081
1 5.384853150415 2.600e-01
1082
2 6.093256292582 1.391e-01
1083
3 6.135843835694 3.108e-02
1084
4 6.144351846516 1.469e-02
1085
5 6.146449528003 3.194e-03
1086
6 6.146781534172 1.675e-03
1087
7 6.146796139532 4.761e-04
1088
8 6.146806329377 1.707e-04
1089
9 6.146795361231 6.136e-05
1090
10 6.146800333346 1.866e-05
1091
11 6.146804181569 4.490e-06
1092
12 6.146806543221 1.400e-06
1093
13 6.146807652326 5.312e-07
1094
14 6.146807992213 2.082e-07
1093
1 5.384853150426 2.600e-01
1094
2 6.093256292731 1.391e-01
1095
3 6.135843835853 3.108e-02
1096
4 6.144351846683 1.469e-02
1097
5 6.146449528168 3.194e-03
1098
6 6.146781534338 1.675e-03
1099
7 6.146796139698 4.761e-04
1100
8 6.146806329542 1.707e-04
1101
9 6.146795361397 6.136e-05
1102
10 6.146800333512 1.866e-05
1103
11 6.146804181735 4.490e-06
1104
12 6.146806543386 1.400e-06
1105
13 6.146807652491 5.312e-07
1106
14 6.146807992378 2.082e-07
1095
1107
-----------------------------------------
1096
1108
Converged L*-X-Perturbed Wfn to 7.572e-08
1098
1110
Computing Mu-Y-Perturbed Wave Function (0.077 E_h).
1099
1111
Iter Pseudopolarizability RMS
1100
1112
---- -------------------- -----------
1102
1 12.522496444821 5.259e-01
1103
2 14.976634924265 3.218e-01
1104
3 15.539264835361 9.649e-02
1105
4 15.580001939515 3.634e-02
1106
5 15.598982905604 1.230e-02
1107
6 15.599257150761 6.827e-03
1108
7 15.597718260007 3.037e-03
1109
8 15.599367269260 1.628e-03
1110
9 15.599044169218 6.245e-04
1111
10 15.599103114878 2.964e-04
1112
11 15.599125627047 1.117e-04
1113
12 15.599194406370 3.321e-05
1114
13 15.599223305225 8.629e-06
1115
14 15.599235054304 3.724e-06
1116
15 15.599239647908 1.693e-06
1117
16 15.599240539674 6.609e-07
1118
17 15.599239972935 2.132e-07
1119
18 15.599239864621 1.061e-07
1114
1 12.522496444463 5.259e-01
1115
2 14.976634925470 3.218e-01
1116
3 15.539264835649 9.649e-02
1117
4 15.580001939804 3.634e-02
1118
5 15.598982905914 1.230e-02
1119
6 15.599257151103 6.827e-03
1120
7 15.597718260351 3.037e-03
1121
8 15.599367269616 1.628e-03
1122
9 15.599044169576 6.245e-04
1123
10 15.599103115235 2.964e-04
1124
11 15.599125627404 1.117e-04
1125
12 15.599194406727 3.321e-05
1126
13 15.599223305582 8.629e-06
1127
14 15.599235054661 3.724e-06
1128
15 15.599239648265 1.693e-06
1129
16 15.599240540031 6.609e-07
1130
17 15.599239973293 2.132e-07
1131
18 15.599239864979 1.061e-07
1120
1132
-----------------------------------------
1121
1133
Converged Mu-Y-Perturbed Wfn to 3.538e-08
1123
1135
Computing P*-Y-Perturbed Wave Function (0.077 E_h).
1124
1136
Iter Pseudopolarizability RMS
1125
1137
---- -------------------- -----------
1127
1 10.201593977557 2.943e-01
1128
2 10.978628891668 1.588e-01
1129
3 11.194955567794 5.372e-02
1130
4 11.198015584269 1.833e-02
1131
5 11.202047355043 5.103e-03
1132
6 11.201998247075 2.393e-03
1133
7 11.201929659020 6.495e-04
1134
8 11.202017024493 3.121e-04
1135
9 11.201932746245 1.563e-04
1136
10 11.201968021726 8.175e-05
1137
11 11.201967133114 4.082e-05
1138
12 11.201981534571 1.901e-05
1139
13 11.201982168040 7.089e-06
1140
14 11.201983261196 1.831e-06
1141
15 11.201983121181 6.667e-07
1142
16 11.201983235491 2.523e-07
1139
1 10.201593977542 2.943e-01
1140
2 10.978628892109 1.588e-01
1141
3 11.194955568010 5.372e-02
1142
4 11.198015584480 1.833e-02
1143
5 11.202047355252 5.103e-03
1144
6 11.201998247285 2.393e-03
1145
7 11.201929659229 6.495e-04
1146
8 11.202017024705 3.121e-04
1147
9 11.201932746455 1.563e-04
1148
10 11.201968021937 8.175e-05
1149
11 11.201967133326 4.082e-05
1150
12 11.201981534782 1.901e-05
1151
13 11.201982168252 7.089e-06
1152
14 11.201983261407 1.831e-06
1153
15 11.201983121393 6.667e-07
1154
16 11.201983235703 2.523e-07
1143
1155
-----------------------------------------
1144
1156
Converged P*-Y-Perturbed Wfn to 8.779e-08
1146
1158
Computing L*-Y-Perturbed Wave Function (-0.077 E_h).
1147
1159
Iter Pseudopolarizability RMS
1148
1160
---- -------------------- -----------
1150
1 0.310542644700 7.164e-02
1151
2 0.365198214298 3.954e-02
1152
3 0.367357175660 8.264e-03
1153
4 0.368119602310 3.807e-03
1154
5 0.368198366324 5.586e-04
1155
6 0.368184010431 2.548e-04
1156
7 0.368187271444 9.114e-05
1157
8 0.368187103541 3.556e-05
1158
9 0.368186980074 7.880e-06
1159
10 0.368187108581 3.039e-06
1160
11 0.368187213479 7.148e-07
1161
12 0.368187259475 2.693e-07
1162
1 0.310542644747 7.164e-02
1163
2 0.365198214356 3.954e-02
1164
3 0.367357175719 8.264e-03
1165
4 0.368119602368 3.807e-03
1166
5 0.368198366383 5.586e-04
1167
6 0.368184010489 2.548e-04
1168
7 0.368187271502 9.114e-05
1169
8 0.368187103600 3.556e-05
1170
9 0.368186980132 7.880e-06
1171
10 0.368187108640 3.039e-06
1172
11 0.368187213538 7.148e-07
1173
12 0.368187259534 2.693e-07
1162
1174
-----------------------------------------
1163
1175
Converged L*-Y-Perturbed Wfn to 3.549e-08
1165
1177
Computing Mu-Z-Perturbed Wave Function (0.077 E_h).
1166
1178
Iter Pseudopolarizability RMS
1167
1179
---- -------------------- -----------
1169
1 8.349288135133 4.037e-01
1170
2 9.783176718763 2.271e-01
1171
3 9.931956858687 5.931e-02
1172
4 9.951292718627 2.642e-02
1173
5 9.956871736221 7.970e-03
1174
6 9.958274353059 4.187e-03
1175
7 9.958050614027 1.433e-03
1176
8 9.958083077400 6.311e-04
1177
9 9.958055876477 1.750e-04
1178
10 9.958081127037 6.638e-05
1179
11 9.958084026803 3.195e-05
1180
12 9.958088784425 1.455e-05
1181
13 9.958091084202 7.828e-06
1182
14 9.958093664123 3.705e-06
1183
15 9.958095220643 1.468e-06
1184
16 9.958095764183 6.359e-07
1185
17 9.958095834893 2.878e-07
1186
18 9.958095780391 1.575e-07
1181
1 8.349288135915 4.037e-01
1182
2 9.783176719978 2.271e-01
1183
3 9.931956860111 5.931e-02
1184
4 9.951292720023 2.642e-02
1185
5 9.956871737616 7.970e-03
1186
6 9.958274354456 4.187e-03
1187
7 9.958050615425 1.433e-03
1188
8 9.958083078798 6.311e-04
1189
9 9.958055877875 1.750e-04
1190
10 9.958081128434 6.638e-05
1191
11 9.958084028200 3.195e-05
1192
12 9.958088785822 1.455e-05
1193
13 9.958091085600 7.828e-06
1194
14 9.958093665521 3.705e-06
1195
15 9.958095222040 1.468e-06
1196
16 9.958095765580 6.359e-07
1197
17 9.958095836291 2.878e-07
1198
18 9.958095781788 1.575e-07
1187
1199
-----------------------------------------
1188
1200
Converged Mu-Z-Perturbed Wfn to 6.046e-08
1190
1202
Computing P*-Z-Perturbed Wave Function (0.077 E_h).
1191
1203
Iter Pseudopolarizability RMS
1192
1204
---- -------------------- -----------
1194
1 10.359327058003 2.750e-01
1195
2 11.061870373423 1.360e-01
1196
3 11.155456761671 4.543e-02
1197
4 11.157205400589 1.960e-02
1198
5 11.160035038422 6.110e-03
1199
6 11.161209871162 3.311e-03
1200
7 11.161125125509 1.258e-03
1201
8 11.161129768089 5.757e-04
1202
9 11.161082316242 2.140e-04
1203
10 11.161121822821 8.816e-05
1204
11 11.161131746929 4.784e-05
1205
12 11.161139769142 1.910e-05
1206
13 11.161141477399 9.208e-06
1207
14 11.161141905895 3.405e-06
1208
15 11.161142947157 1.243e-06
1209
16 11.161143467795 5.446e-07
1210
17 11.161143656142 2.514e-07
1211
18 11.161143689311 1.075e-07
1206
1 10.359327057993 2.750e-01
1207
2 11.061870373572 1.360e-01
1208
3 11.155456761936 4.543e-02
1209
4 11.157205400843 1.960e-02
1210
5 11.160035038672 6.110e-03
1211
6 11.161209871412 3.311e-03
1212
7 11.161125125758 1.258e-03
1213
8 11.161129768338 5.757e-04
1214
9 11.161082316491 2.140e-04
1215
10 11.161121823070 8.816e-05
1216
11 11.161131747177 4.784e-05
1217
12 11.161139769390 1.910e-05
1218
13 11.161141477647 9.208e-06
1219
14 11.161141906144 3.405e-06
1220
15 11.161142947406 1.243e-06
1221
16 11.161143468044 5.446e-07
1222
17 11.161143656390 2.514e-07
1223
18 11.161143689559 1.075e-07
1212
1224
-----------------------------------------
1213
1225
Converged P*-Z-Perturbed Wfn to 2.636e-08
1215
1227
Computing L*-Z-Perturbed Wave Function (-0.077 E_h).
1216
1228
Iter Pseudopolarizability RMS
1217
1229
---- -------------------- -----------
1219
1 4.741443802323 2.312e-01
1220
2 5.312769299664 1.345e-01
1221
3 5.367745231936 3.797e-02
1222
4 5.383236286405 1.742e-02
1223
5 5.384021326783 3.055e-03
1224
6 5.384258795717 1.514e-03
1225
7 5.384210794955 3.426e-04
1226
8 5.384188816982 1.023e-04
1227
9 5.384178244221 2.823e-05
1228
10 5.384177854566 9.138e-06
1229
11 5.384178894994 3.103e-06
1230
12 5.384179545636 1.140e-06
1231
13 5.384179878797 4.324e-07
1232
14 5.384180063142 1.822e-07
1231
1 4.741443802326 2.312e-01
1232
2 5.312769299749 1.345e-01
1233
3 5.367745232050 3.797e-02
1234
4 5.383236286534 1.742e-02
1235
5 5.384021326913 3.055e-03
1236
6 5.384258795847 1.514e-03
1237
7 5.384210795086 3.426e-04
1238
8 5.384188817113 1.023e-04
1239
9 5.384178244352 2.823e-05
1240
10 5.384177854697 9.138e-06
1241
11 5.384178895125 3.103e-06
1242
12 5.384179545767 1.140e-06
1243
13 5.384179878928 4.324e-07
1244
14 5.384180063273 1.822e-07
1233
1245
-----------------------------------------
1234
1246
Converged L*-Z-Perturbed Wfn to 5.700e-08
1248
Computing 1/2 <<Mu;L*>>_(0.077) tensor.
1249
Computing 1/2 <<P*;L*>>_(0.077) tensor.
1250
Computing <<P;Mu>>_(0.077) tensor.
1236
1252
CC2 Optical Rotation Tensor (Length Gauge):
1237
1253
-------------------------------------------------------------------------
1238
1254
Evaluated at omega = 0.077357 E_h (589.00 nm, 2.105 eV, 16977.95 cm-1)
1281
1297
Computing Mu-X-Perturbed Wave Function (-0.128 E_h).
1282
1298
Iter Pseudopolarizability RMS
1283
1299
---- -------------------- -----------
1285
1 4.451673513415 2.075e-01
1286
2 4.884411039147 9.886e-02
1287
3 4.906473666116 2.122e-02
1288
4 4.907582010748 7.744e-03
1289
5 4.907970531824 1.518e-03
1290
6 4.908084331444 5.773e-04
1291
7 4.908069110986 1.626e-04
1292
8 4.908061614111 6.130e-05
1293
9 4.908057437281 1.971e-05
1294
10 4.908057490474 8.413e-06
1295
11 4.908058244893 2.070e-06
1296
12 4.908058698098 4.484e-07
1297
13 4.908058870817 1.455e-07
1301
1 4.451673513679 2.075e-01
1302
2 4.884411039511 9.886e-02
1303
3 4.906473666520 2.122e-02
1304
4 4.907582011155 7.744e-03
1305
5 4.907970532231 1.518e-03
1306
6 4.908084331851 5.773e-04
1307
7 4.908069111393 1.626e-04
1308
8 4.908061614519 6.130e-05
1309
9 4.908057437689 1.971e-05
1310
10 4.908057490881 8.413e-06
1311
11 4.908058245300 2.070e-06
1312
12 4.908058698505 4.484e-07
1313
13 4.908058871224 1.455e-07
1298
1314
-----------------------------------------
1299
1315
Converged Mu-X-Perturbed Wfn to 5.610e-08
1301
1317
Computing P-X-Perturbed Wave Function (-0.128 E_h).
1302
1318
Iter Pseudopolarizability RMS
1303
1319
---- -------------------- -----------
1305
1 8.657953111121 1.741e-01
1306
2 8.994077943958 6.888e-02
1307
3 9.014468168454 2.170e-02
1308
4 9.012758814317 8.183e-03
1309
5 9.013255996153 1.872e-03
1310
6 9.013418560325 7.802e-04
1311
7 9.013393361662 2.410e-04
1312
8 9.013391805510 7.996e-05
1313
9 9.013386474173 2.134e-05
1314
10 9.013389383626 7.090e-06
1315
11 9.013390432811 1.948e-06
1316
12 9.013390822380 4.565e-07
1317
13 9.013390979560 1.428e-07
1321
1 8.657953111157 1.741e-01
1322
2 8.994077944055 6.888e-02
1323
3 9.014468168571 2.170e-02
1324
4 9.012758814442 8.183e-03
1325
5 9.013255996279 1.872e-03
1326
6 9.013418560451 7.802e-04
1327
7 9.013393361788 2.410e-04
1328
8 9.013391805636 7.996e-05
1329
9 9.013386474299 2.134e-05
1330
10 9.013389383752 7.090e-06
1331
11 9.013390432938 1.948e-06
1332
12 9.013390822506 4.565e-07
1333
13 9.013390979686 1.428e-07
1318
1334
-----------------------------------------
1319
1335
Converged P-X-Perturbed Wfn to 5.369e-08
1321
1337
Computing L-X-Perturbed Wave Function (0.128 E_h).
1322
1338
Iter Pseudopolarizability RMS
1323
1339
---- -------------------- -----------
1325
1 6.418667291015 3.948e-01
1326
2 7.822685928556 2.756e-01
1327
3 8.132042706012 9.875e-02
1328
4 8.229736691549 6.038e-02
1329
5 8.259150914335 2.151e-02
1330
6 8.267289097529 1.424e-02
1331
7 8.269746982719 6.401e-03
1332
8 8.270659508818 3.862e-03
1333
9 8.270734515987 1.731e-03
1334
10 8.270950962338 6.990e-04
1335
11 8.271072504864 2.173e-04
1336
12 8.271197781490 1.009e-04
1337
13 8.271246893672 4.447e-05
1338
14 8.271282666699 2.756e-05
1339
15 8.271305175296 1.343e-05
1340
16 8.271322515861 5.991e-06
1341
17 8.271325470009 1.290e-06
1342
18 8.271326871700 4.972e-07
1343
19 8.271326808693 2.646e-07
1344
20 8.271326873588 1.074e-07
1341
1 6.418667291036 3.948e-01
1342
2 7.822685928809 2.756e-01
1343
3 8.132042706399 9.875e-02
1344
4 8.229736691978 6.038e-02
1345
5 8.259150914757 2.151e-02
1346
6 8.267289097957 1.424e-02
1347
7 8.269746983158 6.401e-03
1348
8 8.270659509249 3.862e-03
1349
9 8.270734516423 1.731e-03
1350
10 8.270950962774 6.990e-04
1351
11 8.271072505301 2.173e-04
1352
12 8.271197781926 1.009e-04
1353
13 8.271246894109 4.447e-05
1354
14 8.271282667136 2.756e-05
1355
15 8.271305175733 1.343e-05
1356
16 8.271322516298 5.991e-06
1357
17 8.271325470446 1.290e-06
1358
18 8.271326872137 4.972e-07
1359
19 8.271326809130 2.646e-07
1360
20 8.271326874025 1.074e-07
1345
1361
-----------------------------------------
1346
1362
Converged L-X-Perturbed Wfn to 4.538e-08
1348
1364
Computing Mu-Y-Perturbed Wave Function (-0.128 E_h).
1349
1365
Iter Pseudopolarizability RMS
1350
1366
---- -------------------- -----------
1352
1 10.042741353806 3.649e-01
1353
2 11.391058757594 1.824e-01
1354
3 11.557361339644 4.250e-02
1355
4 11.561410814186 1.144e-02
1356
5 11.564602177457 2.608e-03
1357
6 11.564424087842 1.106e-03
1358
7 11.564295464675 3.004e-04
1359
8 11.564367252308 1.301e-04
1360
9 11.564352854756 3.647e-05
1361
10 11.564356305614 9.764e-06
1362
11 11.564357558891 2.977e-06
1363
12 11.564358862867 9.995e-07
1364
13 11.564359326111 2.588e-07
1368
1 10.042741353649 3.649e-01
1369
2 11.391058758058 1.824e-01
1370
3 11.557361339818 4.250e-02
1371
4 11.561410814355 1.144e-02
1372
5 11.564602177629 2.608e-03
1373
6 11.564424088016 1.106e-03
1374
7 11.564295464849 3.004e-04
1375
8 11.564367252482 1.301e-04
1376
9 11.564352854931 3.647e-05
1377
10 11.564356305788 9.764e-06
1378
11 11.564357559066 2.977e-06
1379
12 11.564358863042 9.995e-07
1380
13 11.564359326286 2.588e-07
1365
1381
-----------------------------------------
1366
1382
Converged Mu-Y-Perturbed Wfn to 6.387e-08
1368
1384
Computing P-Y-Perturbed Wave Function (-0.128 E_h).
1369
1385
Iter Pseudopolarizability RMS
1370
1386
---- -------------------- -----------
1372
1 8.928194256741 2.179e-01
1373
2 9.430152560748 9.279e-02
1374
3 9.508398875203 2.428e-02
1375
4 9.506488035976 6.466e-03
1376
5 9.507237806984 1.233e-03
1377
6 9.507203205138 4.393e-04
1378
7 9.507202404775 1.001e-04
1379
8 9.507207969757 2.662e-05
1380
9 9.507204483524 8.913e-06
1381
10 9.507205637764 4.102e-06
1382
11 9.507205913129 1.223e-06
1383
12 9.507206280606 4.072e-07
1384
13 9.507206368965 1.530e-07
1388
1 8.928194256760 2.179e-01
1389
2 9.430152560976 9.279e-02
1390
3 9.508398875343 2.428e-02
1391
4 9.506488036114 6.466e-03
1392
5 9.507237807122 1.233e-03
1393
6 9.507203205276 4.393e-04
1394
7 9.507202404912 1.001e-04
1395
8 9.507207969894 2.662e-05
1396
9 9.507204483662 8.913e-06
1397
10 9.507205637902 4.102e-06
1398
11 9.507205913266 1.223e-06
1399
12 9.507206280744 4.072e-07
1400
13 9.507206369103 1.530e-07
1385
1401
-----------------------------------------
1386
1402
Converged P-Y-Perturbed Wfn to 4.627e-08
1388
1404
Computing L-Y-Perturbed Wave Function (0.128 E_h).
1389
1405
Iter Pseudopolarizability RMS
1390
1406
---- -------------------- -----------
1392
1 0.374290445857 1.105e-01
1393
2 0.488845254541 8.068e-02
1394
3 0.513830500026 2.989e-02
1395
4 0.523734710763 1.728e-02
1396
5 0.525473290852 5.383e-03
1397
6 0.525433807728 3.628e-03
1398
7 0.525870895616 2.088e-03
1399
8 0.525898089908 6.989e-04
1400
9 0.525894177443 2.442e-04
1401
10 0.525898940945 1.427e-04
1402
11 0.525900371973 3.847e-05
1403
12 0.525902103974 2.024e-05
1404
13 0.525902654946 7.602e-06
1405
14 0.525904547399 4.405e-06
1406
15 0.525905462165 1.423e-06
1407
16 0.525906135292 6.518e-07
1408
17 0.525906480888 2.615e-07
1408
1 0.374290445921 1.105e-01
1409
2 0.488845254627 8.068e-02
1410
3 0.513830500124 2.989e-02
1411
4 0.523734710861 1.728e-02
1412
5 0.525473290952 5.383e-03
1413
6 0.525433807828 3.628e-03
1414
7 0.525870895716 2.088e-03
1415
8 0.525898090008 6.989e-04
1416
9 0.525894177543 2.442e-04
1417
10 0.525898941045 1.427e-04
1418
11 0.525900372073 3.847e-05
1419
12 0.525902104074 2.024e-05
1420
13 0.525902655047 7.602e-06
1421
14 0.525904547499 4.405e-06
1422
15 0.525905462266 1.423e-06
1423
16 0.525906135393 6.518e-07
1424
17 0.525906480988 2.615e-07
1409
1425
-----------------------------------------
1410
1426
Converged L-Y-Perturbed Wfn to 8.454e-08
1412
1428
Computing Mu-Z-Perturbed Wave Function (-0.128 E_h).
1413
1429
Iter Pseudopolarizability RMS
1414
1430
---- -------------------- -----------
1416
1 6.899833422433 2.798e-01
1417
2 7.664036795000 1.259e-01
1418
3 7.705337551953 2.470e-02
1419
4 7.705608510558 7.996e-03
1420
5 7.706337886353 1.678e-03
1421
6 7.706505493537 6.930e-04
1422
7 7.706469821306 1.633e-04
1423
8 7.706466806011 6.155e-05
1424
9 7.706464160810 1.459e-05
1425
10 7.706465206346 4.167e-06
1426
11 7.706465684026 1.273e-06
1427
12 7.706465972755 3.747e-07
1428
13 7.706466082065 1.051e-07
1432
1 6.899833423022 2.798e-01
1433
2 7.664036795838 1.259e-01
1434
3 7.705337552856 2.470e-02
1435
4 7.705608511454 7.996e-03
1436
5 7.706337887249 1.678e-03
1437
6 7.706505494433 6.930e-04
1438
7 7.706469822202 1.633e-04
1439
8 7.706466806907 6.155e-05
1440
9 7.706464161706 1.459e-05
1441
10 7.706465207243 4.167e-06
1442
11 7.706465684922 1.273e-06
1443
12 7.706465973651 3.747e-07
1444
13 7.706466082961 1.051e-07
1429
1445
-----------------------------------------
1430
1446
Converged Mu-Z-Perturbed Wfn to 3.397e-08
1432
1448
Computing P-Z-Perturbed Wave Function (-0.128 E_h).
1433
1449
Iter Pseudopolarizability RMS
1434
1450
---- -------------------- -----------
1436
1 9.195708183014 2.030e-01
1437
2 9.633596128983 7.841e-02
1438
3 9.666200392552 1.961e-02
1439
4 9.663554524906 6.432e-03
1440
5 9.664005539325 1.429e-03
1441
6 9.664165922210 5.686e-04
1442
7 9.664154936016 1.632e-04
1443
8 9.664155387575 4.922e-05
1444
9 9.664151573105 1.418e-05
1445
10 9.664153443389 3.323e-06
1446
11 9.664154073886 1.043e-06
1447
12 9.664154379261 3.091e-07
1448
13 9.664154490706 1.178e-07
1452
1 9.195708182990 2.030e-01
1453
2 9.633596129063 7.841e-02
1454
3 9.666200392673 1.961e-02
1455
4 9.663554525024 6.432e-03
1456
5 9.664005539443 1.429e-03
1457
6 9.664165922327 5.686e-04
1458
7 9.664154936133 1.632e-04
1459
8 9.664155387692 4.922e-05
1460
9 9.664151573222 1.418e-05
1461
10 9.664153443506 3.323e-06
1462
11 9.664154074004 1.043e-06
1463
12 9.664154379379 3.091e-07
1464
13 9.664154490823 1.178e-07
1449
1465
-----------------------------------------
1450
1466
Converged P-Z-Perturbed Wfn to 3.510e-08
1452
1468
Computing L-Z-Perturbed Wave Function (0.128 E_h).
1453
1469
Iter Pseudopolarizability RMS
1454
1470
---- -------------------- -----------
1456
1 5.526295791968 3.606e-01
1457
2 6.609530319126 2.826e-01
1458
3 7.125832009457 1.487e-01
1459
4 7.367087892288 9.337e-02
1460
5 7.417233710787 3.155e-02
1461
6 7.433499866950 1.839e-02
1462
7 7.435048572108 5.844e-03
1463
8 7.434208779656 2.565e-03
1464
9 7.433997189701 1.114e-03
1465
10 7.433958189210 5.405e-04
1466
11 7.433942189684 2.026e-04
1467
12 7.434012272639 7.193e-05
1468
13 7.434033665620 2.958e-05
1469
14 7.434069023315 1.772e-05
1470
15 7.434093619715 6.997e-06
1471
16 7.434105841281 2.786e-06
1472
17 7.434109536918 7.688e-07
1473
18 7.434109747881 2.424e-07
1474
19 7.434109749450 1.112e-07
1472
1 5.526295791979 3.606e-01
1473
2 6.609530319170 2.826e-01
1474
3 7.125832009837 1.487e-01
1475
4 7.367087892836 9.337e-02
1476
5 7.417233711364 3.155e-02
1477
6 7.433499867546 1.839e-02
1478
7 7.435048572704 5.844e-03
1479
8 7.434208780249 2.565e-03
1480
9 7.433997190295 1.114e-03
1481
10 7.433958189804 5.405e-04
1482
11 7.433942190278 2.026e-04
1483
12 7.434012273234 7.193e-05
1484
13 7.434033666214 2.958e-05
1485
14 7.434069023910 1.772e-05
1486
15 7.434093620309 6.997e-06
1487
16 7.434105841875 2.786e-06
1488
17 7.434109537512 7.688e-07
1489
18 7.434109748475 2.424e-07
1490
19 7.434109750044 1.112e-07
1475
1491
-----------------------------------------
1476
1492
Converged L-Z-Perturbed Wfn to 6.199e-08
1494
Computing 1/2 <<Mu;L>>_(0.128) tensor.
1495
Computing 1/2 <<P;L>>_(0.128) tensor.
1478
1497
Computing Mu-X-Perturbed Wave Function (0.128 E_h).
1479
1498
Iter Pseudopolarizability RMS
1480
1499
---- -------------------- -----------
1482
1 5.465594177901 3.420e-01
1483
2 6.474985215134 2.253e-01
1484
3 6.651216594274 8.052e-02
1485
4 6.709112416759 4.417e-02
1486
5 6.720721309584 1.768e-02
1487
6 6.725914815003 1.041e-02
1488
7 6.726124230527 5.413e-03
1489
8 6.726156415303 2.900e-03
1490
9 6.725797670836 1.581e-03
1491
10 6.726011218590 7.058e-04
1492
11 6.726083134443 1.636e-04
1493
12 6.726147196796 6.783e-05
1494
13 6.726175491458 3.579e-05
1495
14 6.726198013765 1.913e-05
1496
15 6.726208174694 6.843e-06
1497
16 6.726211790791 2.719e-06
1498
17 6.726211930057 7.478e-07
1499
18 6.726211443669 3.548e-07
1500
19 6.726211288685 1.168e-07
1501
1 5.465594178315 3.420e-01
1502
2 6.474985215728 2.253e-01
1503
3 6.651216595125 8.052e-02
1504
4 6.709112417649 4.417e-02
1505
5 6.720721310464 1.768e-02
1506
6 6.725914815906 1.041e-02
1507
7 6.726124231430 5.413e-03
1508
8 6.726156416207 2.900e-03
1509
9 6.725797671743 1.581e-03
1510
10 6.726011219497 7.058e-04
1511
11 6.726083135350 1.636e-04
1512
12 6.726147197703 6.783e-05
1513
13 6.726175492366 3.579e-05
1514
14 6.726198014672 1.913e-05
1515
15 6.726208175601 6.843e-06
1516
16 6.726211791698 2.719e-06
1517
17 6.726211930965 7.478e-07
1518
18 6.726211444577 3.548e-07
1519
19 6.726211289592 1.168e-07
1501
1520
-----------------------------------------
1502
1521
Converged Mu-X-Perturbed Wfn to 4.870e-08
1504
1523
Computing P*-X-Perturbed Wave Function (0.128 E_h).
1505
1524
Iter Pseudopolarizability RMS
1506
1525
---- -------------------- -----------
1508
1 9.811443236004 2.583e-01
1509
2 10.413147927881 1.496e-01
1510
3 10.527740253968 7.533e-02
1511
4 10.561613986689 4.109e-02
1512
5 10.571281373021 1.756e-02
1513
6 10.577216960482 1.050e-02
1514
7 10.577262596066 5.138e-03
1515
8 10.577724581597 2.677e-03
1516
9 10.577613166757 1.158e-03
1517
10 10.577841443721 5.495e-04
1518
11 10.577899775622 1.434e-04
1519
12 10.577922423288 4.581e-05
1520
13 10.577939172659 2.319e-05
1521
14 10.577948307154 1.223e-05
1522
15 10.577952663798 4.742e-06
1523
16 10.577954510788 2.408e-06
1524
17 10.577954567635 1.048e-06
1525
18 10.577954568199 4.619e-07
1526
19 10.577954624893 1.494e-07
1527
1 9.811443236100 2.583e-01
1528
2 10.413147928082 1.496e-01
1529
3 10.527740254290 7.533e-02
1530
4 10.561613987075 4.109e-02
1531
5 10.571281373406 1.756e-02
1532
6 10.577216960889 1.050e-02
1533
7 10.577262596466 5.138e-03
1534
8 10.577724582002 2.677e-03
1535
9 10.577613167162 1.158e-03
1536
10 10.577841444127 5.495e-04
1537
11 10.577899776028 1.434e-04
1538
12 10.577922423694 4.581e-05
1539
13 10.577939173065 2.319e-05
1540
14 10.577948307560 1.223e-05
1541
15 10.577952664205 4.742e-06
1542
16 10.577954511195 2.408e-06
1543
17 10.577954568041 1.048e-06
1544
18 10.577954568606 4.619e-07
1545
19 10.577954625300 1.494e-07
1527
1546
-----------------------------------------
1528
1547
Converged P*-X-Perturbed Wfn to 7.257e-08
1530
1549
Computing L*-X-Perturbed Wave Function (-0.128 E_h).
1531
1550
Iter Pseudopolarizability RMS
1532
1551
---- -------------------- -----------
1534
1 5.190200173895 2.390e-01
1535
2 5.803640123140 1.210e-01
1536
3 5.832922469263 2.512e-02
1537
4 5.837977719117 1.121e-02
1538
5 5.839292913823 2.237e-03
1539
6 5.839499077958 1.109e-03
1540
7 5.839502074591 3.002e-04
1541
8 5.839507319745 9.672e-05
1542
9 5.839500880746 3.318e-05
1543
10 5.839503560339 9.575e-06
1544
11 5.839505473700 2.273e-06
1545
12 5.839506591481 6.658e-07
1546
13 5.839507104682 2.439e-07
1553
1 5.190200173906 2.390e-01
1554
2 5.803640123270 1.210e-01
1555
3 5.832922469399 2.512e-02
1556
4 5.837977719260 1.121e-02
1557
5 5.839292913964 2.237e-03
1558
6 5.839499078100 1.109e-03
1559
7 5.839502074733 3.002e-04
1560
8 5.839507319887 9.672e-05
1561
9 5.839500880888 3.318e-05
1562
10 5.839503560481 9.575e-06
1563
11 5.839505473842 2.273e-06
1564
12 5.839506591623 6.658e-07
1565
13 5.839507104823 2.439e-07
1547
1566
-----------------------------------------
1548
1567
Converged L*-X-Perturbed Wfn to 8.947e-08
1550
1569
Computing Mu-Y-Perturbed Wave Function (0.128 E_h).
1551
1570
Iter Pseudopolarizability RMS
1552
1571
---- -------------------- -----------
1554
1 13.358998654951 5.857e-01
1555
2 16.262822553071 3.799e-01
1556
3 17.084828230983 1.253e-01
1557
4 17.162701581697 5.251e-02
1558
5 17.197782624967 2.042e-02
1559
6 17.200671823346 1.247e-02
1560
7 17.197499013319 6.488e-03
1561
8 17.202323616020 3.844e-03
1562
9 17.201374970588 1.764e-03
1563
10 17.201606352718 9.786e-04
1564
11 17.201664327364 3.604e-04
1565
12 17.201913511514 1.077e-04
1566
13 17.202028461236 3.157e-05
1567
14 17.202079736882 1.694e-05
1568
15 17.202101461155 8.920e-06
1569
16 17.202103064726 4.130e-06
1570
17 17.202097744145 1.523e-06
1571
18 17.202096993258 6.492e-07
1572
19 17.202096712542 2.688e-07
1573
1 13.358998654504 5.857e-01
1574
2 16.262822554693 3.799e-01
1575
3 17.084828231321 1.253e-01
1576
4 17.162701582043 5.251e-02
1577
5 17.197782625348 2.042e-02
1578
6 17.200671823806 1.247e-02
1579
7 17.197499013786 6.488e-03
1580
8 17.202323616521 3.844e-03
1581
9 17.201374971095 1.764e-03
1582
10 17.201606353221 9.786e-04
1583
11 17.201664327869 3.604e-04
1584
12 17.201913512018 1.077e-04
1585
13 17.202028461741 3.157e-05
1586
14 17.202079737387 1.694e-05
1587
15 17.202101461660 8.920e-06
1588
16 17.202103065231 4.130e-06
1589
17 17.202097744650 1.523e-06
1590
18 17.202096993762 6.492e-07
1591
19 17.202096713046 2.688e-07
1573
1592
-----------------------------------------
1574
1593
Converged Mu-Y-Perturbed Wfn to 9.747e-08
1576
1595
Computing P*-Y-Perturbed Wave Function (0.128 E_h).
1577
1596
Iter Pseudopolarizability RMS
1578
1597
---- -------------------- -----------
1580
1 10.598843666122 3.220e-01
1581
2 11.477009632464 1.860e-01
1582
3 11.771833872543 6.862e-02
1583
4 11.781321094627 2.527e-02
1584
5 11.788299481905 8.084e-03
1585
6 11.788452228273 4.088e-03
1586
7 11.788296018876 1.261e-03
1587
8 11.788521530413 7.016e-04
1588
9 11.788303320214 3.815e-04
1589
10 11.788402612481 2.247e-04
1590
11 11.788385448830 1.355e-04
1591
12 11.788432689802 6.442e-05
1592
13 11.788432963432 2.328e-05
1593
14 11.788438030901 7.028e-06
1594
15 11.788438823966 2.994e-06
1595
16 11.788439784076 1.397e-06
1596
17 11.788440005803 6.286e-07
1597
18 11.788439852848 2.946e-07
1598
19 11.788439668853 1.404e-07
1599
1 10.598843666089 3.220e-01
1600
2 11.477009633007 1.860e-01
1601
3 11.771833872791 6.862e-02
1602
4 11.781321094867 2.527e-02
1603
5 11.788299482144 8.084e-03
1604
6 11.788452228515 4.088e-03
1605
7 11.788296019118 1.261e-03
1606
8 11.788521530658 7.016e-04
1607
9 11.788303320459 3.815e-04
1608
10 11.788402612727 2.247e-04
1609
11 11.788385449077 1.355e-04
1610
12 11.788432690049 6.442e-05
1611
13 11.788432963679 2.328e-05
1612
14 11.788438031149 7.028e-06
1613
15 11.788438824213 2.994e-06
1614
16 11.788439784324 1.397e-06
1615
17 11.788440006050 6.286e-07
1616
18 11.788439853095 2.946e-07
1617
19 11.788439669100 1.404e-07
1599
1618
-----------------------------------------
1600
1619
Converged P*-Y-Perturbed Wfn to 5.930e-08
1602
1621
Computing L*-Y-Perturbed Wave Function (-0.128 E_h).
1603
1622
Iter Pseudopolarizability RMS
1604
1623
---- -------------------- -----------
1606
1 0.298686405629 6.572e-02
1607
2 0.345662080912 3.423e-02
1608
3 0.346986238033 6.564e-03
1609
4 0.347440967307 2.877e-03
1610
5 0.347486084818 3.765e-04
1611
6 0.347477614244 1.579e-04
1612
7 0.347479001180 4.759e-05
1613
8 0.347478881152 1.963e-05
1614
9 0.347478826499 4.361e-06
1615
10 0.347478891681 1.544e-06
1616
11 0.347478947084 3.586e-07
1617
12 0.347478970224 1.290e-07
1625
1 0.298686405673 6.572e-02
1626
2 0.345662080965 3.423e-02
1627
3 0.346986238087 6.564e-03
1628
4 0.347440967361 2.877e-03
1629
5 0.347486084872 3.765e-04
1630
6 0.347477614298 1.579e-04
1631
7 0.347479001234 4.759e-05
1632
8 0.347478881206 1.963e-05
1633
9 0.347478826553 4.361e-06
1634
10 0.347478891735 1.544e-06
1635
11 0.347478947138 3.586e-07
1636
12 0.347478970278 1.290e-07
1618
1637
-----------------------------------------
1619
1638
Converged L*-Y-Perturbed Wfn to 1.717e-08
1621
1640
Computing Mu-Z-Perturbed Wave Function (0.128 E_h).
1622
1641
Iter Pseudopolarizability RMS
1623
1642
---- -------------------- -----------
1625
1 8.827959790900 4.504e-01
1626
2 10.556417412957 2.704e-01
1627
3 10.782604709913 7.855e-02
1628
4 10.823408247892 3.852e-02
1629
5 10.834693376617 1.311e-02
1630
6 10.837906510152 7.418e-03
1631
7 10.837673971042 2.897e-03
1632
8 10.837862605766 1.321e-03
1633
9 10.837807998729 4.095e-04
1634
10 10.837877935500 1.842e-04
1635
11 10.837875255708 1.127e-04
1636
12 10.837880734492 6.643e-05
1637
13 10.837882962860 3.884e-05
1638
14 10.837896492892 1.776e-05
1639
15 10.837905586262 6.583e-06
1640
16 10.837911108272 3.571e-06
1641
17 10.837912471488 1.677e-06
1642
18 10.837912812193 9.968e-07
1643
19 10.837912970070 4.166e-07
1644
20 10.837913116355 1.604e-07
1644
1 8.827959791754 4.504e-01
1645
2 10.556417414313 2.704e-01
1646
3 10.782604711576 7.855e-02
1647
4 10.823408249511 3.852e-02
1648
5 10.834693378234 1.311e-02
1649
6 10.837906511776 7.418e-03
1650
7 10.837673972666 2.897e-03
1651
8 10.837862607391 1.321e-03
1652
9 10.837808000354 4.095e-04
1653
10 10.837877937125 1.842e-04
1654
11 10.837875257332 1.127e-04
1655
12 10.837880736117 6.643e-05
1656
13 10.837882964485 3.884e-05
1657
14 10.837896494516 1.776e-05
1658
15 10.837905587886 6.583e-06
1659
16 10.837911109897 3.571e-06
1660
17 10.837912473112 1.677e-06
1661
18 10.837912813818 9.968e-07
1662
19 10.837912971695 4.166e-07
1663
20 10.837913117979 1.604e-07
1645
1664
-----------------------------------------
1646
1665
Converged Mu-Z-Perturbed Wfn to 7.150e-08
1648
1667
Computing P*-Z-Perturbed Wave Function (0.128 E_h).
1649
1668
Iter Pseudopolarizability RMS
1650
1669
---- -------------------- -----------
1652
1 10.712690916860 3.014e-01
1653
2 11.520134677945 1.604e-01
1654
3 11.651521736244 5.896e-02
1655
4 11.660317204592 2.770e-02
1656
5 11.665607562629 9.842e-03
1657
6 11.668008917254 5.866e-03
1658
7 11.667967276875 2.584e-03
1659
8 11.668034856217 1.362e-03
1660
9 11.667932068556 5.861e-04
1661
10 11.668051155242 3.075e-04
1662
11 11.668074929424 1.780e-04
1663
12 11.668096664124 6.875e-05
1664
13 11.668100024842 3.421e-05
1665
14 11.668103043319 1.424e-05
1666
15 11.668108855002 5.139e-06
1667
16 11.668111677406 2.399e-06
1668
17 11.668112687193 1.194e-06
1669
18 11.668112903478 5.671e-07
1670
19 11.668112808326 1.432e-07
1671
1 10.712690916858 3.014e-01
1672
2 11.520134678118 1.604e-01
1673
3 11.651521736577 5.896e-02
1674
4 11.660317204909 2.770e-02
1675
5 11.665607562940 9.842e-03
1676
6 11.668008917564 5.866e-03
1677
7 11.667967277183 2.584e-03
1678
8 11.668034856524 1.362e-03
1679
9 11.667932068863 5.861e-04
1680
10 11.668051155548 3.075e-04
1681
11 11.668074929730 1.780e-04
1682
12 11.668096664430 6.875e-05
1683
13 11.668100025148 3.421e-05
1684
14 11.668103043625 1.424e-05
1685
15 11.668108855308 5.139e-06
1686
16 11.668111677712 2.399e-06
1687
17 11.668112687500 1.194e-06
1688
18 11.668112903784 5.671e-07
1689
19 11.668112808633 1.432e-07
1671
1690
-----------------------------------------
1672
1691
Converged P*-Z-Perturbed Wfn to 6.024e-08
1674
1693
Computing L*-Z-Perturbed Wave Function (-0.128 E_h).
1675
1694
Iter Pseudopolarizability RMS
1676
1695
---- -------------------- -----------
1678
1 4.591668432633 2.120e-01
1679
2 5.085546297615 1.160e-01
1680
3 5.121985798377 2.992e-02
1681
4 5.131209203502 1.294e-02
1682
5 5.131616772484 2.045e-03
1683
6 5.131760703324 9.597e-04
1684
7 5.131732835957 2.100e-04
1685
8 5.131722570687 5.883e-05
1686
9 5.131717070724 1.520e-05
1687
10 5.131717217377 4.160e-06
1688
11 5.131717785348 1.198e-06
1689
12 5.131718064343 4.377e-07
1690
13 5.131718203567 1.751e-07
1697
1 4.591668432635 2.120e-01
1698
2 5.085546297690 1.160e-01
1699
3 5.121985798469 2.992e-02
1700
4 5.131209203606 1.294e-02
1701
5 5.131616772587 2.045e-03
1702
6 5.131760703429 9.597e-04
1703
7 5.131732836061 2.100e-04
1704
8 5.131722570791 5.883e-05
1705
9 5.131717070828 1.520e-05
1706
10 5.131717217481 4.160e-06
1707
11 5.131717785452 1.198e-06
1708
12 5.131718064447 4.377e-07
1709
13 5.131718203672 1.751e-07
1691
1710
-----------------------------------------
1692
1711
Converged L*-Z-Perturbed Wfn to 6.824e-08
1713
Computing 1/2 <<Mu;L*>>_(0.128) tensor.
1714
Computing 1/2 <<P*;L*>>_(0.128) tensor.
1715
Computing <<P;Mu>>_(0.128) tensor.
1694
1717
CC2 Optical Rotation Tensor (Length Gauge):
1695
1718
-------------------------------------------------------------------------
1696
1719
Evaluated at omega = 0.128348 E_h (355.00 nm, 3.493 eV, 28169.04 cm-1)