279
317
19A 4.000575 19B 4.287100
282
SCF total energy = -150.779183867918
283
kinetic energy = 150.895990033262
284
nuc. attr. energy = -434.965887713620
285
elec. rep. energy = 133.290713812439
286
potential energy = -301.675173901181
287
virial theorem = 2.000774683629
320
* SCF total energy = -150.779183867918
321
kinetic energy = 150.895990031140
322
nuc. attr. energy = -434.965887712087
323
elec. rep. energy = 133.290713813028
324
potential energy = -301.675173899059
325
virial theorem = 2.000774683615
288
326
wavefunction norm = 1.000000000000
289
327
******************************************************************************
290
tstop called on ganymede.local
291
Tue Nov 15 17:12:25 2005
328
tstop called on augustus.chemistry.gatech.edu
329
Wed Mar 12 18:34:21 2008
293
user time = 0.08 seconds = 0.00 minutes
294
system time = 0.03 seconds = 0.00 minutes
295
total time = 0 seconds = 0.00 minutes
331
user time = 0.04 seconds = 0.00 minutes
332
system time = 0.00 seconds = 0.00 minutes
333
total time = 1 seconds = 0.02 minutes
296
334
******************************************************************************
297
tstart called on ganymede.local
298
Tue Nov 15 17:12:25 2005
335
tstart called on augustus.chemistry.gatech.edu
336
Wed Mar 12 18:34:21 2008
301
339
**************************************************
302
* TRANSQT: Program to transform integrals from *
340
* TRANSQT2: Program to transform integrals from *
303
341
* the SO basis to the MO basis. *
305
343
* Daniel, David, & Justin *
307
344
**************************************************
310
348
-----------------
312
Reference orbitals = RHF
316
Delete Restricted Docc = Yes
318
Memory (Mbytes) = 256.0
331
Frozen Core OEI file = 35
333
Delete TEI source file = Yes
334
Add TPDM Ref Part = No
335
Do Bare OEI tranform = Yes
336
Do FZC OEI tranform = Yes
341
Print Sorted TE Ints = No
342
Print Sorted OE Ints = No
344
Check C Orthonormality = No
347
Semicanonical orbitals = No
350
Chkpt File Parameters:
356
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
357
----- ----- ----- ------ ------ ------ ------ ------
361
Nuclear Repulsion Energy = 38.2539713019
362
Total SCF Energy = -150.7791838679
364
Reading one-electron integrals...done.
366
Pre-sorting two-electron ints...
369
Frozen core energy = -132.274849316734787
370
Transforming two-electron ints...
372
Sorting half-transformed integrals...
373
Finished half-transform...
374
Working on second half...
376
Transformation finished.
377
Two-electron integrals written to file72.
379
Transforming one-electron integrals...
380
One-electron integrals written to file 35.
381
Frozen-core operator written to file 35.
382
******************************************************************************
383
tstop called on ganymede.local
384
Tue Nov 15 17:12:27 2005
386
user time = 0.70 seconds = 0.01 minutes
387
system time = 2.28 seconds = 0.04 minutes
388
total time = 2 seconds = 0.03 minutes
389
******************************************************************************
390
tstart called on ganymede.local
391
Tue Nov 15 17:12:27 2005
354
Derivative = Response
355
Delete TEI File = Yes
356
Memory (Mbytes) = 256.0
364
Number of active MOs = 36
366
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
367
----- ----- ------ ------ ------ ------ ------
371
Nuclear Rep. energy (chkpt) = 38.25397130190001
372
SCF energy (chkpt) = -150.77918386791822
374
Presorting SO-basis two-electron integrals.
375
Sorting File: SO Ints (pq,rs) nbuckets = 1
376
Frozen-core energy = -132.274849316732002
377
Starting first half-transformation.
378
Sorting half-transformed integrals.
379
Starting second half-transformation.
380
Two-electron integral transformation complete.
381
******************************************************************************
382
tstop called on augustus.chemistry.gatech.edu
383
Wed Mar 12 18:34:21 2008
385
user time = 0.19 seconds = 0.00 minutes
386
system time = 0.05 seconds = 0.00 minutes
387
total time = 0 seconds = 0.00 minutes
388
******************************************************************************
389
tstart called on augustus.chemistry.gatech.edu
390
Wed Mar 12 18:34:21 2008
394
393
**************************
700
698
Computing Mu-X-Perturbed Wave Function (-0.077 E_h).
701
699
Iter Pseudopolarizability RMS
702
700
---- -------------------- -----------
704
1 4.613769144611 2.257e-01
705
2 5.113168503002 1.138e-01
706
3 5.143714364265 2.620e-02
707
4 5.146493661744 1.019e-02
708
5 5.147115301110 2.218e-03
709
6 5.147300396850 9.014e-04
710
7 5.147269929076 2.840e-04
711
8 5.147255701614 1.124e-04
712
9 5.147246671190 4.001e-05
713
10 5.147247074129 1.760e-05
714
11 5.147248779532 4.034e-06
715
12 5.147249799877 9.263e-07
716
13 5.147250206840 3.213e-07
717
14 5.147250392539 1.324e-07
702
1 4.613769144895 2.257e-01
703
2 5.113168503401 1.138e-01
704
3 5.143714364716 2.620e-02
705
4 5.146493662200 1.019e-02
706
5 5.147115301565 2.218e-03
707
6 5.147300397305 9.014e-04
708
7 5.147269929532 2.840e-04
709
8 5.147255702070 1.124e-04
710
9 5.147246671646 4.001e-05
711
10 5.147247074585 1.760e-05
712
11 5.147248779988 4.034e-06
713
12 5.147249800333 9.263e-07
714
13 5.147250207296 3.213e-07
715
14 5.147250392995 1.324e-07
718
716
-----------------------------------------
719
717
Converged Mu-X-Perturbed Wfn to 3.897e-08
721
719
Computing L-X-Perturbed Wave Function (0.077 E_h).
722
720
Iter Pseudopolarizability RMS
723
721
---- -------------------- -----------
725
1 6.114486808377 3.509e-01
726
2 7.283882383801 2.275e-01
727
3 7.457045937926 6.969e-02
728
4 7.506317453920 3.985e-02
729
5 7.519395374155 1.221e-02
730
6 7.522262954469 7.588e-03
731
7 7.522890911704 2.879e-03
732
8 7.523088345270 1.505e-03
733
9 7.523039178773 6.229e-04
734
10 7.523096392582 2.284e-04
735
11 7.523143195771 6.314e-05
736
12 7.523180265225 2.566e-05
737
13 7.523197294845 1.069e-05
738
14 7.523205568497 5.801e-06
739
15 7.523209813561 2.690e-06
740
16 7.523213076599 1.307e-06
741
17 7.523213600462 2.926e-07
742
18 7.523213887353 1.122e-07
723
1 6.114486808394 3.509e-01
724
2 7.283882384031 2.275e-01
725
3 7.457045938218 6.969e-02
726
4 7.506317454238 3.985e-02
727
5 7.519395374467 1.221e-02
728
6 7.522262954784 7.588e-03
729
7 7.522890912023 2.879e-03
730
8 7.523088345586 1.505e-03
731
9 7.523039179091 6.229e-04
732
10 7.523096392899 2.284e-04
733
11 7.523143196089 6.314e-05
734
12 7.523180265542 2.566e-05
735
13 7.523197295162 1.069e-05
736
14 7.523205568815 5.801e-06
737
15 7.523209813878 2.690e-06
738
16 7.523213076916 1.307e-06
739
17 7.523213600779 2.926e-07
740
18 7.523213887671 1.122e-07
743
741
-----------------------------------------
744
742
Converged L-X-Perturbed Wfn to 5.616e-08
746
744
Computing Mu-Y-Perturbed Wave Function (-0.077 E_h).
747
745
Iter Pseudopolarizability RMS
748
746
---- -------------------- -----------
750
1 10.554580949929 3.961e-01
751
2 12.100271034174 2.073e-01
752
3 12.317070390273 5.074e-02
753
4 12.324110995339 1.467e-02
754
5 12.328736923712 3.628e-03
755
6 12.328491378298 1.626e-03
756
7 12.328269607938 4.915e-04
757
8 12.328408443177 2.224e-04
758
9 12.328381114969 6.448e-05
759
10 12.328387225292 1.928e-05
760
11 12.328389566856 6.521e-06
761
12 12.328392591025 2.203e-06
762
13 12.328393676424 5.431e-07
763
14 12.328393998661 1.473e-07
748
1 10.554580949738 3.961e-01
749
2 12.100271034743 2.073e-01
750
3 12.317070390467 5.074e-02
751
4 12.324110995528 1.467e-02
752
5 12.328736923905 3.628e-03
753
6 12.328491378494 1.626e-03
754
7 12.328269608135 4.915e-04
755
8 12.328408443375 2.224e-04
756
9 12.328381115167 6.448e-05
757
10 12.328387225489 1.928e-05
758
11 12.328389567054 6.521e-06
759
12 12.328392591223 2.203e-06
760
13 12.328393676622 5.431e-07
761
14 12.328393998859 1.473e-07
764
762
-----------------------------------------
765
763
Converged Mu-Y-Perturbed Wfn to 5.598e-08
767
765
Computing L-Y-Perturbed Wave Function (0.077 E_h).
768
766
Iter Pseudopolarizability RMS
769
767
---- -------------------- -----------
771
1 0.355373877096 9.769e-02
772
2 0.449157922554 6.599e-02
773
3 0.461505985616 2.013e-02
774
4 0.466203785291 1.095e-02
775
5 0.466870876099 2.694e-03
776
6 0.466801166763 1.642e-03
777
7 0.466898278870 8.472e-04
778
8 0.466900807067 2.775e-04
779
9 0.466898634696 8.118e-05
780
10 0.466900025311 4.289e-05
781
11 0.466900973763 1.074e-05
782
12 0.466901583085 4.989e-06
783
13 0.466901759563 1.400e-06
784
14 0.466902042676 7.787e-07
785
15 0.466902195744 2.654e-07
769
1 0.355373877155 9.769e-02
770
2 0.449157922631 6.599e-02
771
3 0.461505985699 2.013e-02
772
4 0.466203785373 1.095e-02
773
5 0.466870876182 2.694e-03
774
6 0.466801166847 1.642e-03
775
7 0.466898278953 8.472e-04
776
8 0.466900807150 2.775e-04
777
9 0.466898634779 8.118e-05
778
10 0.466900025394 4.289e-05
779
11 0.466900973846 1.074e-05
780
12 0.466901583169 4.989e-06
781
13 0.466901759647 1.400e-06
782
14 0.466902042760 7.787e-07
783
15 0.466902195827 2.654e-07
786
784
-----------------------------------------
787
785
Converged L-Y-Perturbed Wfn to 9.366e-08
789
787
Computing Mu-Z-Perturbed Wave Function (-0.077 E_h).
790
788
Iter Pseudopolarizability RMS
791
789
---- -------------------- -----------
793
1 7.203430059527 3.036e-01
794
2 8.082454208663 1.437e-01
795
3 8.136575449274 2.983e-02
796
4 8.138125854693 1.036e-02
797
5 8.139236802979 2.346e-03
798
6 8.139489437350 1.024e-03
799
7 8.139432622866 2.591e-04
800
8 8.139428415538 1.022e-04
801
9 8.139424012703 2.475e-05
802
10 8.139426127868 7.449e-06
803
11 8.139426945844 2.414e-06
804
12 8.139427496482 7.302e-07
805
13 8.139427709740 2.172e-07
791
1 7.203430060153 3.036e-01
792
2 8.082454209572 1.437e-01
793
3 8.136575450267 2.983e-02
794
4 8.138125855678 1.036e-02
795
5 8.139236803963 2.346e-03
796
6 8.139489438334 1.024e-03
797
7 8.139432623850 2.591e-04
798
8 8.139428416522 1.022e-04
799
9 8.139424013686 2.475e-05
800
10 8.139426128852 7.449e-06
801
11 8.139426946828 2.414e-06
802
12 8.139427497466 7.302e-07
803
13 8.139427710723 2.172e-07
806
804
-----------------------------------------
807
805
Converged Mu-Z-Perturbed Wfn to 7.344e-08
809
807
Computing L-Z-Perturbed Wave Function (0.077 E_h).
810
808
Iter Pseudopolarizability RMS
811
809
---- -------------------- -----------
813
1 5.296519985967 3.172e-01
814
2 6.231001287911 2.287e-01
815
3 6.496507708232 9.756e-02
816
4 6.601902884828 5.559e-02
817
5 6.615164224034 1.513e-02
818
6 6.618869580008 8.529e-03
819
7 6.618879586676 2.377e-03
820
8 6.618572624626 9.321e-04
821
9 6.618465278507 3.594e-04
822
10 6.618442475843 1.658e-04
823
11 6.618451878456 6.184e-05
824
12 6.618467531858 2.133e-05
825
13 6.618475973042 8.629e-06
826
14 6.618483571975 4.974e-06
827
15 6.618489271044 2.048e-06
828
16 6.618492301427 9.175e-07
829
17 6.618493226897 2.370e-07
811
1 5.296519985975 3.172e-01
812
2 6.231001288008 2.287e-01
813
3 6.496507708491 9.756e-02
814
4 6.601902885163 5.559e-02
815
5 6.615164224376 1.513e-02
816
6 6.618869580356 8.529e-03
817
7 6.618879587024 2.377e-03
818
8 6.618572624973 9.321e-04
819
9 6.618465278855 3.594e-04
820
10 6.618442476191 1.658e-04
821
11 6.618451878804 6.184e-05
822
12 6.618467532206 2.133e-05
823
13 6.618475973390 8.629e-06
824
14 6.618483572323 4.974e-06
825
15 6.618489271392 2.048e-06
826
16 6.618492301775 9.175e-07
827
17 6.618493227245 2.370e-07
830
828
-----------------------------------------
831
829
Converged L-Z-Perturbed Wfn to 6.773e-08
831
Computing 1/2 <<Mu;L>>_(0.077) tensor.
833
833
Computing Mu-X-Perturbed Wave Function (0.077 E_h).
834
834
Iter Pseudopolarizability RMS
835
835
---- -------------------- -----------
837
1 5.216589406195 3.042e-01
838
2 6.047286952164 1.862e-01
839
3 6.152296120558 5.766e-02
840
4 6.178938470789 2.852e-02
841
5 6.183400477637 9.475e-03
842
6 6.185096010126 4.978e-03
843
7 6.184923508924 2.247e-03
844
8 6.184839970747 1.082e-03
845
9 6.184699871214 5.298e-04
846
10 6.184739241564 2.368e-04
847
11 6.184765254868 5.076e-05
848
12 6.184783860808 1.685e-05
849
13 6.184792288755 7.676e-06
850
14 6.184797443567 3.901e-06
851
15 6.184799611806 1.367e-06
852
16 6.184800319799 5.576e-07
853
17 6.184800409799 1.499e-07
837
1 5.216589406567 3.042e-01
838
2 6.047286952704 1.862e-01
839
3 6.152296121255 5.766e-02
840
4 6.178938471508 2.852e-02
841
5 6.183400478351 9.475e-03
842
6 6.185096010849 4.978e-03
843
7 6.184923509647 2.247e-03
844
8 6.184839971469 1.082e-03
845
9 6.184699871937 5.298e-04
846
10 6.184739242288 2.368e-04
847
11 6.184765255592 5.076e-05
848
12 6.184783861532 1.685e-05
849
13 6.184792289479 7.676e-06
850
14 6.184797444291 3.901e-06
851
15 6.184799612530 1.367e-06
852
16 6.184800320522 5.576e-07
853
17 6.184800410522 1.499e-07
854
854
-----------------------------------------
855
855
Converged Mu-X-Perturbed Wfn to 6.096e-08
857
857
Computing L*-X-Perturbed Wave Function (-0.077 E_h).
858
858
Iter Pseudopolarizability RMS
859
859
---- -------------------- -----------
861
1 5.384853150415 2.600e-01
862
2 6.093256292582 1.391e-01
863
3 6.135843835694 3.108e-02
864
4 6.144351846516 1.469e-02
865
5 6.146449528003 3.194e-03
866
6 6.146781534172 1.675e-03
867
7 6.146796139532 4.761e-04
868
8 6.146806329377 1.707e-04
869
9 6.146795361231 6.136e-05
870
10 6.146800333346 1.866e-05
871
11 6.146804181569 4.490e-06
872
12 6.146806543221 1.400e-06
873
13 6.146807652326 5.312e-07
874
14 6.146807992213 2.082e-07
861
1 5.384853150426 2.600e-01
862
2 6.093256292731 1.391e-01
863
3 6.135843835853 3.108e-02
864
4 6.144351846683 1.469e-02
865
5 6.146449528168 3.194e-03
866
6 6.146781534338 1.675e-03
867
7 6.146796139698 4.761e-04
868
8 6.146806329542 1.707e-04
869
9 6.146795361397 6.136e-05
870
10 6.146800333512 1.866e-05
871
11 6.146804181735 4.490e-06
872
12 6.146806543386 1.400e-06
873
13 6.146807652491 5.312e-07
874
14 6.146807992378 2.082e-07
875
875
-----------------------------------------
876
876
Converged L*-X-Perturbed Wfn to 7.572e-08
878
878
Computing Mu-Y-Perturbed Wave Function (0.077 E_h).
879
879
Iter Pseudopolarizability RMS
880
880
---- -------------------- -----------
882
1 12.522496444821 5.259e-01
883
2 14.976634924265 3.218e-01
884
3 15.539264835361 9.649e-02
885
4 15.580001939515 3.634e-02
886
5 15.598982905604 1.230e-02
887
6 15.599257150761 6.827e-03
888
7 15.597718260007 3.037e-03
889
8 15.599367269260 1.628e-03
890
9 15.599044169218 6.245e-04
891
10 15.599103114878 2.964e-04
892
11 15.599125627047 1.117e-04
893
12 15.599194406370 3.321e-05
894
13 15.599223305225 8.629e-06
895
14 15.599235054304 3.724e-06
896
15 15.599239647908 1.693e-06
897
16 15.599240539674 6.609e-07
898
17 15.599239972935 2.132e-07
899
18 15.599239864621 1.061e-07
882
1 12.522496444463 5.259e-01
883
2 14.976634925470 3.218e-01
884
3 15.539264835649 9.649e-02
885
4 15.580001939804 3.634e-02
886
5 15.598982905914 1.230e-02
887
6 15.599257151103 6.827e-03
888
7 15.597718260351 3.037e-03
889
8 15.599367269616 1.628e-03
890
9 15.599044169576 6.245e-04
891
10 15.599103115235 2.964e-04
892
11 15.599125627404 1.117e-04
893
12 15.599194406727 3.321e-05
894
13 15.599223305582 8.629e-06
895
14 15.599235054661 3.724e-06
896
15 15.599239648265 1.693e-06
897
16 15.599240540031 6.609e-07
898
17 15.599239973293 2.132e-07
899
18 15.599239864979 1.061e-07
900
900
-----------------------------------------
901
901
Converged Mu-Y-Perturbed Wfn to 3.538e-08
903
903
Computing L*-Y-Perturbed Wave Function (-0.077 E_h).
904
904
Iter Pseudopolarizability RMS
905
905
---- -------------------- -----------
907
1 0.310542644700 7.164e-02
908
2 0.365198214298 3.954e-02
909
3 0.367357175660 8.264e-03
910
4 0.368119602310 3.807e-03
911
5 0.368198366324 5.586e-04
912
6 0.368184010431 2.548e-04
913
7 0.368187271444 9.114e-05
914
8 0.368187103541 3.556e-05
915
9 0.368186980074 7.880e-06
916
10 0.368187108581 3.039e-06
917
11 0.368187213479 7.148e-07
918
12 0.368187259475 2.693e-07
907
1 0.310542644747 7.164e-02
908
2 0.365198214356 3.954e-02
909
3 0.367357175719 8.264e-03
910
4 0.368119602368 3.807e-03
911
5 0.368198366383 5.586e-04
912
6 0.368184010489 2.548e-04
913
7 0.368187271502 9.114e-05
914
8 0.368187103600 3.556e-05
915
9 0.368186980132 7.880e-06
916
10 0.368187108640 3.039e-06
917
11 0.368187213538 7.148e-07
918
12 0.368187259534 2.693e-07
919
919
-----------------------------------------
920
920
Converged L*-Y-Perturbed Wfn to 3.549e-08
922
922
Computing Mu-Z-Perturbed Wave Function (0.077 E_h).
923
923
Iter Pseudopolarizability RMS
924
924
---- -------------------- -----------
926
1 8.349288135133 4.037e-01
927
2 9.783176718763 2.271e-01
928
3 9.931956858687 5.931e-02
929
4 9.951292718627 2.642e-02
930
5 9.956871736221 7.970e-03
931
6 9.958274353059 4.187e-03
932
7 9.958050614027 1.433e-03
933
8 9.958083077400 6.311e-04
934
9 9.958055876477 1.750e-04
935
10 9.958081127037 6.638e-05
936
11 9.958084026803 3.195e-05
937
12 9.958088784425 1.455e-05
938
13 9.958091084202 7.828e-06
939
14 9.958093664123 3.705e-06
940
15 9.958095220643 1.468e-06
941
16 9.958095764183 6.359e-07
942
17 9.958095834893 2.878e-07
943
18 9.958095780391 1.575e-07
926
1 8.349288135915 4.037e-01
927
2 9.783176719978 2.271e-01
928
3 9.931956860111 5.931e-02
929
4 9.951292720023 2.642e-02
930
5 9.956871737616 7.970e-03
931
6 9.958274354456 4.187e-03
932
7 9.958050615425 1.433e-03
933
8 9.958083078798 6.311e-04
934
9 9.958055877875 1.750e-04
935
10 9.958081128434 6.638e-05
936
11 9.958084028200 3.195e-05
937
12 9.958088785822 1.455e-05
938
13 9.958091085600 7.828e-06
939
14 9.958093665521 3.705e-06
940
15 9.958095222040 1.468e-06
941
16 9.958095765580 6.359e-07
942
17 9.958095836291 2.878e-07
943
18 9.958095781788 1.575e-07
944
944
-----------------------------------------
945
945
Converged Mu-Z-Perturbed Wfn to 6.046e-08
947
947
Computing L*-Z-Perturbed Wave Function (-0.077 E_h).
948
948
Iter Pseudopolarizability RMS
949
949
---- -------------------- -----------
951
1 4.741443802323 2.312e-01
952
2 5.312769299664 1.345e-01
953
3 5.367745231936 3.797e-02
954
4 5.383236286405 1.742e-02
955
5 5.384021326783 3.055e-03
956
6 5.384258795717 1.514e-03
957
7 5.384210794955 3.426e-04
958
8 5.384188816982 1.023e-04
959
9 5.384178244221 2.823e-05
960
10 5.384177854566 9.138e-06
961
11 5.384178894994 3.103e-06
962
12 5.384179545636 1.140e-06
963
13 5.384179878797 4.324e-07
964
14 5.384180063142 1.822e-07
951
1 4.741443802326 2.312e-01
952
2 5.312769299749 1.345e-01
953
3 5.367745232050 3.797e-02
954
4 5.383236286534 1.742e-02
955
5 5.384021326913 3.055e-03
956
6 5.384258795847 1.514e-03
957
7 5.384210795086 3.426e-04
958
8 5.384188817113 1.023e-04
959
9 5.384178244352 2.823e-05
960
10 5.384177854697 9.138e-06
961
11 5.384178895125 3.103e-06
962
12 5.384179545767 1.140e-06
963
13 5.384179878928 4.324e-07
964
14 5.384180063273 1.822e-07
965
965
-----------------------------------------
966
966
Converged L*-Z-Perturbed Wfn to 5.700e-08
968
Computing 1/2 <<Mu;L*>>_(0.077) tensor.
968
970
CC2 Optical Rotation Tensor (Length Gauge):
969
971
-------------------------------------------------------------------------
970
972
Evaluated at omega = 0.077357 E_h (589.00 nm, 2.105 eV, 16977.95 cm-1)
982
984
Computing Mu-X-Perturbed Wave Function (-0.128 E_h).
983
985
Iter Pseudopolarizability RMS
984
986
---- -------------------- -----------
986
1 4.451673513415 2.075e-01
987
2 4.884411039147 9.886e-02
988
3 4.906473666116 2.122e-02
989
4 4.907582010748 7.744e-03
990
5 4.907970531824 1.518e-03
991
6 4.908084331444 5.773e-04
992
7 4.908069110986 1.626e-04
993
8 4.908061614111 6.130e-05
994
9 4.908057437281 1.971e-05
995
10 4.908057490474 8.413e-06
996
11 4.908058244893 2.070e-06
997
12 4.908058698098 4.484e-07
998
13 4.908058870817 1.455e-07
988
1 4.451673513679 2.075e-01
989
2 4.884411039511 9.886e-02
990
3 4.906473666520 2.122e-02
991
4 4.907582011155 7.744e-03
992
5 4.907970532231 1.518e-03
993
6 4.908084331851 5.773e-04
994
7 4.908069111393 1.626e-04
995
8 4.908061614519 6.130e-05
996
9 4.908057437689 1.971e-05
997
10 4.908057490881 8.413e-06
998
11 4.908058245300 2.070e-06
999
12 4.908058698505 4.484e-07
1000
13 4.908058871224 1.455e-07
999
1001
-----------------------------------------
1000
1002
Converged Mu-X-Perturbed Wfn to 5.610e-08
1002
1004
Computing L-X-Perturbed Wave Function (0.128 E_h).
1003
1005
Iter Pseudopolarizability RMS
1004
1006
---- -------------------- -----------
1006
1 6.418667291015 3.948e-01
1007
2 7.822685928556 2.756e-01
1008
3 8.132042706012 9.875e-02
1009
4 8.229736691549 6.038e-02
1010
5 8.259150914335 2.151e-02
1011
6 8.267289097529 1.424e-02
1012
7 8.269746982719 6.401e-03
1013
8 8.270659508818 3.862e-03
1014
9 8.270734515987 1.731e-03
1015
10 8.270950962338 6.990e-04
1016
11 8.271072504864 2.173e-04
1017
12 8.271197781490 1.009e-04
1018
13 8.271246893672 4.447e-05
1019
14 8.271282666699 2.756e-05
1020
15 8.271305175296 1.343e-05
1021
16 8.271322515861 5.991e-06
1022
17 8.271325470009 1.290e-06
1023
18 8.271326871700 4.972e-07
1024
19 8.271326808693 2.646e-07
1025
20 8.271326873588 1.074e-07
1008
1 6.418667291036 3.948e-01
1009
2 7.822685928809 2.756e-01
1010
3 8.132042706399 9.875e-02
1011
4 8.229736691978 6.038e-02
1012
5 8.259150914757 2.151e-02
1013
6 8.267289097957 1.424e-02
1014
7 8.269746983158 6.401e-03
1015
8 8.270659509249 3.862e-03
1016
9 8.270734516423 1.731e-03
1017
10 8.270950962774 6.990e-04
1018
11 8.271072505301 2.173e-04
1019
12 8.271197781926 1.009e-04
1020
13 8.271246894109 4.447e-05
1021
14 8.271282667136 2.756e-05
1022
15 8.271305175733 1.343e-05
1023
16 8.271322516298 5.991e-06
1024
17 8.271325470446 1.290e-06
1025
18 8.271326872137 4.972e-07
1026
19 8.271326809130 2.646e-07
1027
20 8.271326874025 1.074e-07
1026
1028
-----------------------------------------
1027
1029
Converged L-X-Perturbed Wfn to 4.538e-08
1029
1031
Computing Mu-Y-Perturbed Wave Function (-0.128 E_h).
1030
1032
Iter Pseudopolarizability RMS
1031
1033
---- -------------------- -----------
1033
1 10.042741353806 3.649e-01
1034
2 11.391058757594 1.824e-01
1035
3 11.557361339644 4.250e-02
1036
4 11.561410814186 1.144e-02
1037
5 11.564602177457 2.608e-03
1038
6 11.564424087842 1.106e-03
1039
7 11.564295464675 3.004e-04
1040
8 11.564367252308 1.301e-04
1041
9 11.564352854756 3.647e-05
1042
10 11.564356305614 9.764e-06
1043
11 11.564357558891 2.977e-06
1044
12 11.564358862867 9.995e-07
1045
13 11.564359326111 2.588e-07
1035
1 10.042741353649 3.649e-01
1036
2 11.391058758058 1.824e-01
1037
3 11.557361339818 4.250e-02
1038
4 11.561410814355 1.144e-02
1039
5 11.564602177629 2.608e-03
1040
6 11.564424088016 1.106e-03
1041
7 11.564295464849 3.004e-04
1042
8 11.564367252482 1.301e-04
1043
9 11.564352854931 3.647e-05
1044
10 11.564356305788 9.764e-06
1045
11 11.564357559066 2.977e-06
1046
12 11.564358863042 9.995e-07
1047
13 11.564359326286 2.588e-07
1046
1048
-----------------------------------------
1047
1049
Converged Mu-Y-Perturbed Wfn to 6.387e-08
1049
1051
Computing L-Y-Perturbed Wave Function (0.128 E_h).
1050
1052
Iter Pseudopolarizability RMS
1051
1053
---- -------------------- -----------
1053
1 0.374290445857 1.105e-01
1054
2 0.488845254541 8.068e-02
1055
3 0.513830500026 2.989e-02
1056
4 0.523734710763 1.728e-02
1057
5 0.525473290852 5.383e-03
1058
6 0.525433807728 3.628e-03
1059
7 0.525870895616 2.088e-03
1060
8 0.525898089908 6.989e-04
1061
9 0.525894177443 2.442e-04
1062
10 0.525898940945 1.427e-04
1063
11 0.525900371973 3.847e-05
1064
12 0.525902103974 2.024e-05
1065
13 0.525902654946 7.602e-06
1066
14 0.525904547399 4.405e-06
1067
15 0.525905462165 1.423e-06
1068
16 0.525906135292 6.518e-07
1069
17 0.525906480888 2.615e-07
1055
1 0.374290445921 1.105e-01
1056
2 0.488845254627 8.068e-02
1057
3 0.513830500124 2.989e-02
1058
4 0.523734710861 1.728e-02
1059
5 0.525473290952 5.383e-03
1060
6 0.525433807828 3.628e-03
1061
7 0.525870895716 2.088e-03
1062
8 0.525898090008 6.989e-04
1063
9 0.525894177543 2.442e-04
1064
10 0.525898941045 1.427e-04
1065
11 0.525900372073 3.847e-05
1066
12 0.525902104074 2.024e-05
1067
13 0.525902655047 7.602e-06
1068
14 0.525904547499 4.405e-06
1069
15 0.525905462266 1.423e-06
1070
16 0.525906135393 6.518e-07
1071
17 0.525906480988 2.615e-07
1070
1072
-----------------------------------------
1071
1073
Converged L-Y-Perturbed Wfn to 8.454e-08
1073
1075
Computing Mu-Z-Perturbed Wave Function (-0.128 E_h).
1074
1076
Iter Pseudopolarizability RMS
1075
1077
---- -------------------- -----------
1077
1 6.899833422433 2.798e-01
1078
2 7.664036795000 1.259e-01
1079
3 7.705337551953 2.470e-02
1080
4 7.705608510558 7.996e-03
1081
5 7.706337886353 1.678e-03
1082
6 7.706505493537 6.930e-04
1083
7 7.706469821306 1.633e-04
1084
8 7.706466806011 6.155e-05
1085
9 7.706464160810 1.459e-05
1086
10 7.706465206346 4.167e-06
1087
11 7.706465684026 1.273e-06
1088
12 7.706465972755 3.747e-07
1089
13 7.706466082065 1.051e-07
1079
1 6.899833423022 2.798e-01
1080
2 7.664036795838 1.259e-01
1081
3 7.705337552856 2.470e-02
1082
4 7.705608511454 7.996e-03
1083
5 7.706337887249 1.678e-03
1084
6 7.706505494433 6.930e-04
1085
7 7.706469822202 1.633e-04
1086
8 7.706466806907 6.155e-05
1087
9 7.706464161706 1.459e-05
1088
10 7.706465207243 4.167e-06
1089
11 7.706465684922 1.273e-06
1090
12 7.706465973651 3.747e-07
1091
13 7.706466082961 1.051e-07
1090
1092
-----------------------------------------
1091
1093
Converged Mu-Z-Perturbed Wfn to 3.397e-08
1093
1095
Computing L-Z-Perturbed Wave Function (0.128 E_h).
1094
1096
Iter Pseudopolarizability RMS
1095
1097
---- -------------------- -----------
1097
1 5.526295791968 3.606e-01
1098
2 6.609530319126 2.826e-01
1099
3 7.125832009457 1.487e-01
1100
4 7.367087892288 9.337e-02
1101
5 7.417233710787 3.155e-02
1102
6 7.433499866950 1.839e-02
1103
7 7.435048572108 5.844e-03
1104
8 7.434208779656 2.565e-03
1105
9 7.433997189701 1.114e-03
1106
10 7.433958189210 5.405e-04
1107
11 7.433942189684 2.026e-04
1108
12 7.434012272639 7.193e-05
1109
13 7.434033665620 2.958e-05
1110
14 7.434069023315 1.772e-05
1111
15 7.434093619715 6.997e-06
1112
16 7.434105841281 2.786e-06
1113
17 7.434109536918 7.688e-07
1114
18 7.434109747881 2.424e-07
1115
19 7.434109749450 1.112e-07
1099
1 5.526295791979 3.606e-01
1100
2 6.609530319170 2.826e-01
1101
3 7.125832009837 1.487e-01
1102
4 7.367087892836 9.337e-02
1103
5 7.417233711364 3.155e-02
1104
6 7.433499867546 1.839e-02
1105
7 7.435048572704 5.844e-03
1106
8 7.434208780249 2.565e-03
1107
9 7.433997190295 1.114e-03
1108
10 7.433958189804 5.405e-04
1109
11 7.433942190278 2.026e-04
1110
12 7.434012273234 7.193e-05
1111
13 7.434033666214 2.958e-05
1112
14 7.434069023910 1.772e-05
1113
15 7.434093620309 6.997e-06
1114
16 7.434105841875 2.786e-06
1115
17 7.434109537512 7.688e-07
1116
18 7.434109748475 2.424e-07
1117
19 7.434109750044 1.112e-07
1116
1118
-----------------------------------------
1117
1119
Converged L-Z-Perturbed Wfn to 6.199e-08
1121
Computing 1/2 <<Mu;L>>_(0.128) tensor.
1119
1123
Computing Mu-X-Perturbed Wave Function (0.128 E_h).
1120
1124
Iter Pseudopolarizability RMS
1121
1125
---- -------------------- -----------
1123
1 5.465594177901 3.420e-01
1124
2 6.474985215134 2.253e-01
1125
3 6.651216594274 8.052e-02
1126
4 6.709112416759 4.417e-02
1127
5 6.720721309584 1.768e-02
1128
6 6.725914815003 1.041e-02
1129
7 6.726124230527 5.413e-03
1130
8 6.726156415303 2.900e-03
1131
9 6.725797670836 1.581e-03
1132
10 6.726011218590 7.058e-04
1133
11 6.726083134443 1.636e-04
1134
12 6.726147196796 6.783e-05
1135
13 6.726175491458 3.579e-05
1136
14 6.726198013765 1.913e-05
1137
15 6.726208174694 6.843e-06
1138
16 6.726211790791 2.719e-06
1139
17 6.726211930057 7.478e-07
1140
18 6.726211443669 3.548e-07
1141
19 6.726211288685 1.168e-07
1127
1 5.465594178315 3.420e-01
1128
2 6.474985215728 2.253e-01
1129
3 6.651216595125 8.052e-02
1130
4 6.709112417649 4.417e-02
1131
5 6.720721310464 1.768e-02
1132
6 6.725914815906 1.041e-02
1133
7 6.726124231430 5.413e-03
1134
8 6.726156416207 2.900e-03
1135
9 6.725797671743 1.581e-03
1136
10 6.726011219497 7.058e-04
1137
11 6.726083135350 1.636e-04
1138
12 6.726147197703 6.783e-05
1139
13 6.726175492366 3.579e-05
1140
14 6.726198014672 1.913e-05
1141
15 6.726208175601 6.843e-06
1142
16 6.726211791698 2.719e-06
1143
17 6.726211930965 7.478e-07
1144
18 6.726211444577 3.548e-07
1145
19 6.726211289592 1.168e-07
1142
1146
-----------------------------------------
1143
1147
Converged Mu-X-Perturbed Wfn to 4.870e-08
1145
1149
Computing L*-X-Perturbed Wave Function (-0.128 E_h).
1146
1150
Iter Pseudopolarizability RMS
1147
1151
---- -------------------- -----------
1149
1 5.190200173895 2.390e-01
1150
2 5.803640123140 1.210e-01
1151
3 5.832922469263 2.512e-02
1152
4 5.837977719117 1.121e-02
1153
5 5.839292913823 2.237e-03
1154
6 5.839499077958 1.109e-03
1155
7 5.839502074591 3.002e-04
1156
8 5.839507319745 9.672e-05
1157
9 5.839500880746 3.318e-05
1158
10 5.839503560339 9.575e-06
1159
11 5.839505473700 2.273e-06
1160
12 5.839506591481 6.658e-07
1161
13 5.839507104682 2.439e-07
1153
1 5.190200173906 2.390e-01
1154
2 5.803640123270 1.210e-01
1155
3 5.832922469399 2.512e-02
1156
4 5.837977719260 1.121e-02
1157
5 5.839292913964 2.237e-03
1158
6 5.839499078100 1.109e-03
1159
7 5.839502074733 3.002e-04
1160
8 5.839507319887 9.672e-05
1161
9 5.839500880888 3.318e-05
1162
10 5.839503560481 9.575e-06
1163
11 5.839505473842 2.273e-06
1164
12 5.839506591623 6.658e-07
1165
13 5.839507104823 2.439e-07
1162
1166
-----------------------------------------
1163
1167
Converged L*-X-Perturbed Wfn to 8.947e-08
1165
1169
Computing Mu-Y-Perturbed Wave Function (0.128 E_h).
1166
1170
Iter Pseudopolarizability RMS
1167
1171
---- -------------------- -----------
1169
1 13.358998654951 5.857e-01
1170
2 16.262822553071 3.799e-01
1171
3 17.084828230983 1.253e-01
1172
4 17.162701581697 5.251e-02
1173
5 17.197782624967 2.042e-02
1174
6 17.200671823346 1.247e-02
1175
7 17.197499013319 6.488e-03
1176
8 17.202323616020 3.844e-03
1177
9 17.201374970588 1.764e-03
1178
10 17.201606352718 9.786e-04
1179
11 17.201664327364 3.604e-04
1180
12 17.201913511514 1.077e-04
1181
13 17.202028461236 3.157e-05
1182
14 17.202079736882 1.694e-05
1183
15 17.202101461155 8.920e-06
1184
16 17.202103064726 4.130e-06
1185
17 17.202097744145 1.523e-06
1186
18 17.202096993258 6.492e-07
1187
19 17.202096712542 2.688e-07
1173
1 13.358998654504 5.857e-01
1174
2 16.262822554693 3.799e-01
1175
3 17.084828231321 1.253e-01
1176
4 17.162701582043 5.251e-02
1177
5 17.197782625348 2.042e-02
1178
6 17.200671823806 1.247e-02
1179
7 17.197499013786 6.488e-03
1180
8 17.202323616521 3.844e-03
1181
9 17.201374971095 1.764e-03
1182
10 17.201606353221 9.786e-04
1183
11 17.201664327869 3.604e-04
1184
12 17.201913512018 1.077e-04
1185
13 17.202028461741 3.157e-05
1186
14 17.202079737387 1.694e-05
1187
15 17.202101461660 8.920e-06
1188
16 17.202103065231 4.130e-06
1189
17 17.202097744650 1.523e-06
1190
18 17.202096993762 6.492e-07
1191
19 17.202096713046 2.688e-07
1188
1192
-----------------------------------------
1189
1193
Converged Mu-Y-Perturbed Wfn to 9.747e-08
1191
1195
Computing L*-Y-Perturbed Wave Function (-0.128 E_h).
1192
1196
Iter Pseudopolarizability RMS
1193
1197
---- -------------------- -----------
1195
1 0.298686405629 6.572e-02
1196
2 0.345662080912 3.423e-02
1197
3 0.346986238033 6.564e-03
1198
4 0.347440967307 2.877e-03
1199
5 0.347486084818 3.765e-04
1200
6 0.347477614244 1.579e-04
1201
7 0.347479001180 4.759e-05
1202
8 0.347478881152 1.963e-05
1203
9 0.347478826499 4.361e-06
1204
10 0.347478891681 1.544e-06
1205
11 0.347478947084 3.586e-07
1206
12 0.347478970224 1.290e-07
1199
1 0.298686405673 6.572e-02
1200
2 0.345662080965 3.423e-02
1201
3 0.346986238087 6.564e-03
1202
4 0.347440967361 2.877e-03
1203
5 0.347486084872 3.765e-04
1204
6 0.347477614298 1.579e-04
1205
7 0.347479001234 4.759e-05
1206
8 0.347478881206 1.963e-05
1207
9 0.347478826553 4.361e-06
1208
10 0.347478891735 1.544e-06
1209
11 0.347478947138 3.586e-07
1210
12 0.347478970278 1.290e-07
1207
1211
-----------------------------------------
1208
1212
Converged L*-Y-Perturbed Wfn to 1.717e-08
1210
1214
Computing Mu-Z-Perturbed Wave Function (0.128 E_h).
1211
1215
Iter Pseudopolarizability RMS
1212
1216
---- -------------------- -----------
1214
1 8.827959790900 4.504e-01
1215
2 10.556417412957 2.704e-01
1216
3 10.782604709913 7.855e-02
1217
4 10.823408247892 3.852e-02
1218
5 10.834693376617 1.311e-02
1219
6 10.837906510152 7.418e-03
1220
7 10.837673971042 2.897e-03
1221
8 10.837862605766 1.321e-03
1222
9 10.837807998729 4.095e-04
1223
10 10.837877935500 1.842e-04
1224
11 10.837875255708 1.127e-04
1225
12 10.837880734492 6.643e-05
1226
13 10.837882962860 3.884e-05
1227
14 10.837896492892 1.776e-05
1228
15 10.837905586262 6.583e-06
1229
16 10.837911108272 3.571e-06
1230
17 10.837912471488 1.677e-06
1231
18 10.837912812193 9.968e-07
1232
19 10.837912970070 4.166e-07
1233
20 10.837913116355 1.604e-07
1218
1 8.827959791754 4.504e-01
1219
2 10.556417414313 2.704e-01
1220
3 10.782604711576 7.855e-02
1221
4 10.823408249511 3.852e-02
1222
5 10.834693378234 1.311e-02
1223
6 10.837906511776 7.418e-03
1224
7 10.837673972666 2.897e-03
1225
8 10.837862607391 1.321e-03
1226
9 10.837808000354 4.095e-04
1227
10 10.837877937125 1.842e-04
1228
11 10.837875257332 1.127e-04
1229
12 10.837880736117 6.643e-05
1230
13 10.837882964485 3.884e-05
1231
14 10.837896494516 1.776e-05
1232
15 10.837905587886 6.583e-06
1233
16 10.837911109897 3.571e-06
1234
17 10.837912473112 1.677e-06
1235
18 10.837912813818 9.968e-07
1236
19 10.837912971695 4.166e-07
1237
20 10.837913117979 1.604e-07
1234
1238
-----------------------------------------
1235
1239
Converged Mu-Z-Perturbed Wfn to 7.150e-08
1237
1241
Computing L*-Z-Perturbed Wave Function (-0.128 E_h).
1238
1242
Iter Pseudopolarizability RMS
1239
1243
---- -------------------- -----------
1241
1 4.591668432633 2.120e-01
1242
2 5.085546297615 1.160e-01
1243
3 5.121985798377 2.992e-02
1244
4 5.131209203502 1.294e-02
1245
5 5.131616772484 2.045e-03
1246
6 5.131760703324 9.597e-04
1247
7 5.131732835957 2.100e-04
1248
8 5.131722570687 5.883e-05
1249
9 5.131717070724 1.520e-05
1250
10 5.131717217377 4.160e-06
1251
11 5.131717785348 1.198e-06
1252
12 5.131718064343 4.377e-07
1253
13 5.131718203567 1.751e-07
1245
1 4.591668432635 2.120e-01
1246
2 5.085546297690 1.160e-01
1247
3 5.121985798469 2.992e-02
1248
4 5.131209203606 1.294e-02
1249
5 5.131616772587 2.045e-03
1250
6 5.131760703429 9.597e-04
1251
7 5.131732836061 2.100e-04
1252
8 5.131722570791 5.883e-05
1253
9 5.131717070828 1.520e-05
1254
10 5.131717217481 4.160e-06
1255
11 5.131717785452 1.198e-06
1256
12 5.131718064447 4.377e-07
1257
13 5.131718203672 1.751e-07
1254
1258
-----------------------------------------
1255
1259
Converged L*-Z-Perturbed Wfn to 6.824e-08
1261
Computing 1/2 <<Mu;L*>>_(0.128) tensor.
1257
1263
CC2 Optical Rotation Tensor (Length Gauge):
1258
1264
-------------------------------------------------------------------------
1259
1265
Evaluated at omega = 0.128348 E_h (355.00 nm, 3.493 eV, 28169.04 cm-1)